diff --git a/DESCRIPTION b/DESCRIPTION
index c8afdb4..5b8c604 100644
--- a/DESCRIPTION
+++ b/DESCRIPTION
@@ -1,6 +1,6 @@
-Date: 2024-12-28
+Date: 2024-12-29
 Package: CHNOSZ
-Version: 2.1.0-35
+Version: 2.1.0-36
 Title: Thermodynamic Calculations and Diagrams for Geochemistry
 Authors@R: c(
     person("Jeffrey", "Dick", , "j3ffdick@gmail.com", role = c("aut", "cre"),
diff --git a/R/subcrt.R b/R/subcrt.R
index eefe96d..5b784e2 100644
--- a/R/subcrt.R
+++ b/R/subcrt.R
@@ -191,8 +191,8 @@ subcrt <- function(species, coeff = 1, state = NULL, property = c("logK", "G", "
     ispecies = iphases, model = model, stringsAsFactors = FALSE)
   # Make the rownames readable ... but they have to be unique
   if(length(unique(iphases))==length(iphases)) rownames(reaction) <- as.character(iphases)
-  # Which species use models for aqueous species
-  # This breaks things if we have state = "aq" and model = "CGL" 20230220
+  # Identify aqueous species from their 'model' parameter
+  # NOTE: checking for state == "aq" would break using CGL for aqueous species 20230220
   #isaq <- reaction$state == "aq"
   isaq <- toupper(reaction$model) %in% c("HKF", "AD", "DEW")
 
@@ -334,7 +334,7 @@ subcrt <- function(species, coeff = 1, state = NULL, property = c("logK", "G", "
   }
 
   # Crystalline, gas, or liquid (except water) species
-  iscgl <- reaction$model %in% c("CGL", "Berman")
+  iscgl <- reaction$model %in% c("CGL", "CGL_Ttr", "Berman")
 
   if(TRUE %in% iscgl) {
     param <- OBIGT2eos(thermo$OBIGT[iphases[iscgl],], "cgl", fixGHS = TRUE, toJoules = TRUE)
@@ -387,26 +387,23 @@ subcrt <- function(species, coeff = 1, state = NULL, property = c("logK", "G", "
         }
 
         if(!is.polymorphic.transition) {
-          # Check if we're above the T limit for a Cp equation or T for phase change (e.g. melting or vaporization) listed in OBIGT
-          is.Cp.equation <- FALSE
+          # Check if we're above the T limit for a Cp equation or a phase change (e.g. melting or vaporization)
           if(all(is.na(Ttr))) next
           if(all(Ttr == 0)) next
-          ineg <- Ttr < 0
-          if(any(ineg)) {
-            # This is the T limit for a Cp equation (not a phase change)
-            Ttr[ineg] <- -Ttr[ineg]
-            is.Cp.equation <- TRUE
-          }
+          is.phase_change <- any(thermo$OBIGT$model[iphases[i]] == "CGL_Ttr")
           if(any(T > Ttr)) {
-            if(!exceed.Ttr) {
-                if(is.Cp.equation) {
-                  warning(paste0("above T limit of ", Ttr, " K for the Cp equation for ", myname, "(", mystate, ")"))
-                } else {
-                  message(paste0("subcrt: G is set to NA for ", myname, "(", mystate, ") above its stability limit of ", Ttr, " K (use exceed.Ttr = TRUE to output G)"))
-                  p.cgl[[ncgl[i]]]$G[T > Ttr] <- NA
-                }
+            if(is.phase_change) {
+              if(exceed.Ttr) {
+                message(paste0("subcrt: showing G for ", myname, "(", mystate, ") above its stability limit of ", Ttr, " K (use exceed.Ttr = FALSE to prevent this)"))
+              } else {
+                message(paste0("subcrt: setting G to NA for ", myname, "(", mystate, ") above its stability limit of ", Ttr, " K (use exceed.Ttr = TRUE to output G)"))
+                p.cgl[[ncgl[i]]]$G[T > Ttr] <- NA
+              }
             } else {
-              message(paste0("subcrt: showing G for ", myname, "(", mystate, ") above its stability limit of ", Ttr, " K (use exceed.Ttr = FALSE to prevent this)"))
+              if(! exceed.Ttr) {
+                # Warn if we're above a Cp limit (but don't change the output)
+                warning(paste0("above T limit of ", Ttr, " K for the Cp equation for ", myname, "(", mystate, ")"))
+              }
             }
           }
         }
diff --git a/R/util.data.R b/R/util.data.R
index ebda39d..5e542fc 100644
--- a/R/util.data.R
+++ b/R/util.data.R
@@ -413,7 +413,7 @@ OBIGT2eos <- function(OBIGT, state, fixGHS = FALSE, toJoules = FALSE) {
   # Figure out the model for each species 20220929
   model <- OBIGT$model
   model[is.na(model)] <- ""
-  isCGL <- model == "CGL"
+  isCGL <- model %in% c("CGL", "CGL_Ttr")
   isHKF <- model == "HKF"
   isDEW <- model == "DEW"
   isAD <- model == "AD"
diff --git a/inst/NEWS.Rd b/inst/NEWS.Rd
index 55ea1cd..789ff99 100644
--- a/inst/NEWS.Rd
+++ b/inst/NEWS.Rd
@@ -15,7 +15,7 @@
 \newcommand{\Cp}{\ifelse{latex}{\eqn{C_P}}{\ifelse{html}{\out{<I>C<sub>P</sub></I>}}{Cp}}}
 \newcommand{\DG0}{\ifelse{latex}{\eqn{{\Delta}G^{\circ}}}{\ifelse{html}{\out{&Delta;<I>G</I>&deg;}}{ΔG°}}}
 
-\section{Changes in CHNOSZ version 2.1.0-35 (2024-12-28)}{
+\section{Changes in CHNOSZ version 2.1.0-36 (2024-12-29)}{
 
   \subsection{OBIGT DEFAULT DATA}{
     \itemize{
@@ -80,6 +80,11 @@
   \subsection{OTHER CHANGES}{
     \itemize{
 
+      \item \code{OBIGT} now lists \samp{CGL_Ttr} in \code{model} for species
+      whose \code{T} value denotes a phase stability limit (as opposed to a Cp
+      equation limit).  This replaces the (overloaded) use of signed values of
+      \code{T}.
+
       \item \code{check.EOS()} now uses values of Born coefficients \emph{X}
       and \emph{Q} that are consistent with either SUPCRT92 or DEW, depending
       on the \code{model} defined in OBIGT (HKF or DEW, respectively).
diff --git a/inst/extdata/OBIGT/AD.csv b/inst/extdata/OBIGT/AD.csv
index f45942e..cd56b5c 100644
--- a/inst/extdata/OBIGT/AD.csv
+++ b/inst/extdata/OBIGT/AD.csv
@@ -20,6 +20,6 @@ SO2,NA,SO2,aq,AD03.2,NA,2019-02-21,AD,J,-71980,NA,38.7,NA,38.5,-14.5223,14.3512,
 B(OH)3,NA,B(OH)3,aq,AP14,NA,2019-02-22,AD,J,NA,NA,NA,NA,NA,-4.2561,4.0194,-1.057,NA,NA,NA,NA,NA
 Si(OH)4,NA,Si(OH)4,aq,AP14,NA,2019-02-22,AD,J,NA,NA,NA,NA,NA,0.9285,-0.9409,-1.8933,NA,NA,NA,NA,NA
 As(OH)3,NA,As(OH)3,aq,AP14,NA,2019-02-22,AD,J,NA,NA,NA,NA,NA,-9.903,7.6818,-1.23,NA,NA,NA,NA,NA
-B(OH)3,NA,B(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-222523.9,NA,66.589,NA,0,46.7734,-9.7E-05,59320,-522.4665,0,0,0,-1000
-Si(OH)4,NA,Si(OH)4,gas,AP14,NA,2019-02-22,CGL,cal,-296285.9,NA,82.784,NA,0,22.9685,0.0376434,-444070,0,-2.7782E-05,7.923E-09,3,-1000
-As(OH)3,NA,As(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-143112.8,NA,73.599,NA,0,22.6338,-0.0163623,-372130,0,-1.0194E-05,2.7414E-09,3,-1000
+B(OH)3,NA,B(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-222523.9,NA,66.589,NA,0,46.7734,-9.7E-05,59320,-522.4665,0,0,0,1000
+Si(OH)4,NA,Si(OH)4,gas,AP14,NA,2019-02-22,CGL,cal,-296285.9,NA,82.784,NA,0,22.9685,0.0376434,-444070,0,-2.7782E-05,7.923E-09,3,1000
+As(OH)3,NA,As(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-143112.8,NA,73.599,NA,0,22.6338,-0.0163623,-372130,0,-1.0194E-05,2.7414E-09,3,1000
diff --git a/inst/extdata/OBIGT/SUPCRT92.csv b/inst/extdata/OBIGT/SUPCRT92.csv
index e844c80..cbc8bfc 100644
--- a/inst/extdata/OBIGT/SUPCRT92.csv
+++ b/inst/extdata/OBIGT/SUPCRT92.csv
@@ -1,178 +1,178 @@
 name,abbrv,formula,state,ref1,ref2,date,model,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
 aegerine,Agt,NaFe(SiO3)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,36.7,NA,64.37,46.16,0.01931,-946000,0,0,0,0,950
 aegerine,Agt,NaFe(SiO3)2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-82.386,NA,34.6051,NA,64.37,52.42,0.01001,-768000,0,0,0,0,1050
-aegerine,Agt,NaFe(SiO3)2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,478.346,NA,36.6502,NA,64.37,50.27,0.01089,-768000,0,0,0,0,-1400
-akermanite,Ak,Ca2MgSi2O7,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-879362,-926497,50.03,NA,92.81,60.09,0.0114,-1140000,0,0,0,0,-1700
+aegerine,Agt,NaFe(SiO3)2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,478.346,NA,36.6502,NA,64.37,50.27,0.01089,-768000,0,0,0,0,1400
+akermanite,Ak,Ca2MgSi2O7,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-879362,-926497,50.03,NA,92.81,60.09,0.0114,-1140000,0,0,0,0,1700
 albite,Ab,Na(AlSi3)O8,cr,HDNB78,NA,1978-05-05,CGL,cal,-886308,-939680,49.51,NA,100.25,61.7,0.0139,-1501000,0,0,0,0,473
-albite,Ab,Na(AlSi3)O8,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-886096.268,NA,53.9193,NA,100.25,81.88,0.003554,-5015400,0,0,0,0,-1200
+albite,Ab,Na(AlSi3)O8,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-886096.268,NA,53.9193,NA,100.25,81.88,0.003554,-5015400,0,0,0,0,1200
 "albite,high",Hi-Ab,NaAlSi3O8,cr,HDNB78,NA,1978-05-05,CGL,cal,-884509,-937050,52.3,NA,100.43,61.7,0.0139,-1501000,0,0,0,0,623
-"albite,high",Hi-Ab,NaAlSi3O8,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-884768.678,NA,50.4797,NA,100.43,64.17,0.0139,-1501000,0,0,0,0,-1400
-"albite,low",Lo-Ab,Na(AlSi3)O8,cr,HDNB78,NA,1978-05-05,CGL,cal,-886308,-939680,49.51,NA,100.07,61.7,0.0139,-1501000,0,0,0,0,-1400
+"albite,high",Hi-Ab,NaAlSi3O8,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-884768.678,NA,50.4797,NA,100.43,64.17,0.0139,-1501000,0,0,0,0,1400
+"albite,low",Lo-Ab,Na(AlSi3)O8,cr,HDNB78,NA,1978-05-05,CGL,cal,-886308,-939680,49.51,NA,100.07,61.7,0.0139,-1501000,0,0,0,0,1400
 almandine,Alm,Fe3Al2Si3O12,cr,HDNB78,RH95.3,2020-07-06,CGL,cal,-1181142,-1258293,81.88,82.05,115.28,97.52,0.03364,-1873000,0,0,0,0,848
-almandine,Alm,Fe3Al2Si3O12,cr2,HDNB78,OBIGT.1,2020-07-06,CGL,cal,-1181153.741,NA,78.21,NA,115.28,107.09,0.01486,-1063000,0,0,0,0,-1600
+almandine,Alm,Fe3Al2Si3O12,cr2,HDNB78,OBIGT.1,2020-07-06,CGL,cal,-1181153.741,NA,78.21,NA,115.28,107.09,0.01486,-1063000,0,0,0,0,1600
 "amesite,14A",14A-Am,Mg4Al2(Al2Si2)O10(OH)8,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,108.9,NA,205.4,172.59,0.03498,-4167000,0,0,0,0,848
-"amesite,14A",14A-Am,Mg4Al2(Al2Si2)O10(OH)8,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,3.895,NA,110.1233,NA,205.4,169.4,0.04124,-4437000,0,0,0,0,-1000
-"amesite,7A",Ams-7A,Mg2Al(AlSi)O5(OH)4,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,52,NA,103,81.03,0.024738,-2023000,0,0,0,0,-1000
-"amorphous silica",Amor-Sl,SiO2,cr,HDNB78,NA,1978-05-05,CGL,cal,-202892,-214568,14.34,NA,29,5.93,0.0472,-2278000,0,0,0,0,-622
-analcime,Anl,NaAlSi2O6*H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,-738098,-790193,56,NA,97.1,53.49,0.02414,-888000,0,0,0,0,-1000
-"analcime,dehydrated",Dhyd-Anl,NaAlSi2O6,cr,HDNB78,NA,1978-05-05,CGL,cal,-674989,-714678,41.9,NA,89.1,42.09,0.02414,-888000,0,0,0,0,-1000
-andalusite,And,Al2SiO5,cr,HDNB78,NA,1978-05-05,CGL,cal,-580587,-615866,22.2,NA,51.53,41.310833,0.006292556,-1239206.3,0,0,0,0,-1043
-andradite,Adr,Ca3Fe2Si3O12,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1296819,-1380345,70.13,NA,131.85,113.532,0.015636,-3088900,0,0,0,0,-1100
-annite,Ann,KFe3(AlSi3)O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-1147156,-1232195,95.2,NA,154.32,106.43,0.02977,-1931000,0,0,0,0,-1000
-anorthite,An,Ca(Al2Si2)O8,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-954078,-1007552,49.1,NA,100.79,63.311,0.014794,-1544000,0,0,0,0,-1700
+"amesite,14A",14A-Am,Mg4Al2(Al2Si2)O10(OH)8,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,3.895,NA,110.1233,NA,205.4,169.4,0.04124,-4437000,0,0,0,0,1000
+"amesite,7A",Ams-7A,Mg2Al(AlSi)O5(OH)4,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,52,NA,103,81.03,0.024738,-2023000,0,0,0,0,1000
+"amorphous silica",Amor-Sl,SiO2,cr,HDNB78,NA,1978-05-05,CGL,cal,-202892,-214568,14.34,NA,29,5.93,0.0472,-2278000,0,0,0,0,622
+analcime,Anl,NaAlSi2O6*H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,-738098,-790193,56,NA,97.1,53.49,0.02414,-888000,0,0,0,0,1000
+"analcime,dehydrated",Dhyd-Anl,NaAlSi2O6,cr,HDNB78,NA,1978-05-05,CGL,cal,-674989,-714678,41.9,NA,89.1,42.09,0.02414,-888000,0,0,0,0,1000
+andalusite,And,Al2SiO5,cr,HDNB78,NA,1978-05-05,CGL,cal,-580587,-615866,22.2,NA,51.53,41.310833,0.006292556,-1239206.3,0,0,0,0,1043
+andradite,Adr,Ca3Fe2Si3O12,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1296819,-1380345,70.13,NA,131.85,113.532,0.015636,-3088900,0,0,0,0,1100
+annite,Ann,KFe3(AlSi3)O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-1147156,-1232195,95.2,NA,154.32,106.43,0.02977,-1931000,0,0,0,0,1000
+anorthite,An,Ca(Al2Si2)O8,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-954078,-1007552,49.1,NA,100.79,63.311,0.014794,-1544000,0,0,0,0,1700
 anthophyllite,Ath,Mg7Si8O22(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-2715430,-2888749,128.6,NA,264.4,180.682,0.060574,-3846200,0,0,0,0,903
 anthophyllite,Ath,Mg7Si8O22(OH)2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-2718479.297,NA,108.796,NA,264.4,197.542,0.041614,-1334200,0,0,0,0,1258
-anthophyllite,Ath,Mg7Si8O22(OH)2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-2719529.932,NA,105.9454,NA,264.4,199.522,0.041614,-1334200,0,0,0,0,-1800
+anthophyllite,Ath,Mg7Si8O22(OH)2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-2719529.932,NA,105.9454,NA,264.4,199.522,0.041614,-1334200,0,0,0,0,1800
 antigorite,Atg,Mg48Si34O85(OH)62,cr,HDNB78,NA,1978-05-05,CGL,cal,-15808020,-17070891,861.36,NA,1749.13,1228.45,0.51376,-28668000,0,0,0,0,848
-antigorite,Atg,Mg48Si34O85(OH)62,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-15808027.845,NA,858.9133,NA,1749.13,1234.83,0.50124,-28128000,0,0,0,0,-1000
-aragonite,Arg,CaCO3,cr,HDNB78,PB82,1990-03-09,CGL,cal,-269683,-288531,21.56,NA,34.15,20.13,0.01024,-334000,0,0,0,0,-600
-boehmite,Bhm,AlO(OH),cr,HDNB78,NA,1978-05-05,CGL,cal,-217250,-235078,11.58,NA,19.535,14.435,0.0042,0,0,0,0,0,-500
-brucite,Brc,Mg(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-199646,-221390,15.09,NA,24.63,24.147,0.0040124,-611000,0,0,0,0,-900
-Ca-Al-pyroxene,Ca-Al-Px,CaAl(AlSi)O6,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-742067,-783793,35,NA,63.5,54.13,0.00642,-1490000,0,0,0,0,-1400
+antigorite,Atg,Mg48Si34O85(OH)62,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-15808027.845,NA,858.9133,NA,1749.13,1234.83,0.50124,-28128000,0,0,0,0,1000
+aragonite,Arg,CaCO3,cr,HDNB78,PB82,1990-03-09,CGL,cal,-269683,-288531,21.56,NA,34.15,20.13,0.01024,-334000,0,0,0,0,600
+boehmite,Bhm,AlO(OH),cr,HDNB78,NA,1978-05-05,CGL,cal,-217250,-235078,11.58,NA,19.535,14.435,0.0042,0,0,0,0,0,500
+brucite,Brc,Mg(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-199646,-221390,15.09,NA,24.63,24.147,0.0040124,-611000,0,0,0,0,900
+Ca-Al-pyroxene,Ca-Al-Px,CaAl(AlSi)O6,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-742067,-783793,35,NA,63.5,54.13,0.00642,-1490000,0,0,0,0,1400
 Ca-phillipsite,Ca-Php,Ca(Al2Si5)O14*5H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,166.6,NA,265,145.82,0.05267,-1913000,0,0,0,0,848
-Ca-phillipsite,Ca-Php,Ca(Al2Si5)O14*5H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-3.895,NA,165.3767,NA,265,149.01,0.04641,-1643000,0,0,0,0,-1000
-calcite,Cal,CaCO3,cr,HDNB78,PB82,1990-03-09,CGL,cal,-269880,-288552,22.15,NA,36.934,24.98,0.00524,-620000,0,0,0,0,-1200
-celadonite,Cln,K(MgAl)Si4O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,74.9,NA,157.1,80.25,0.0253,-1854000,0,0,0,0,-1000
-chabazite,Cbz,Ca(Al2Si4)O12*6H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,152.9,NA,247.76,146,0.04447,-1643000,0,0,0,0,-1000
-chalcedony,Cha,SiO2,cr,HDNB78,NA,1978-05-05,CGL,cal,-204276,-217282,9.88,NA,22.688,11.22,0.0082,-270000,0,0,0,0,-848
-chloritoid,Cld,FeAl2SiO5(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,42.1,NA,69.8,60.63,0.01713,-1363000,0,0,0,0,-1000
-chrysotile,Ctl,Mg3Si2O5(OH)4,cr,HDNB78,NA,1978-05-05,CGL,cal,-964871,-1043123,52.9,NA,108.5,75.82,0.0316,-1758000,0,0,0,0,-1000
-"clinochlore,14A",14A-Cnc,Mg5Al(AlSi3)O10(OH)8,cr,HDNB78,NA,1978-05-05,CGL,cal,-1961703,-2116964,111.2,NA,207.11,166.5,0.0421,-3747000,0,0,0,0,-900
+Ca-phillipsite,Ca-Php,Ca(Al2Si5)O14*5H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-3.895,NA,165.3767,NA,265,149.01,0.04641,-1643000,0,0,0,0,1000
+calcite,Cal,CaCO3,cr,HDNB78,PB82,1990-03-09,CGL,cal,-269880,-288552,22.15,NA,36.934,24.98,0.00524,-620000,0,0,0,0,1200
+celadonite,Cln,K(MgAl)Si4O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,74.9,NA,157.1,80.25,0.0253,-1854000,0,0,0,0,1000
+chabazite,Cbz,Ca(Al2Si4)O12*6H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,152.9,NA,247.76,146,0.04447,-1643000,0,0,0,0,1000
+chalcedony,Cha,SiO2,cr,HDNB78,NA,1978-05-05,CGL,cal,-204276,-217282,9.88,NA,22.688,11.22,0.0082,-270000,0,0,0,0,848
+chloritoid,Cld,FeAl2SiO5(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,42.1,NA,69.8,60.63,0.01713,-1363000,0,0,0,0,1000
+chrysotile,Ctl,Mg3Si2O5(OH)4,cr,HDNB78,NA,1978-05-05,CGL,cal,-964871,-1043123,52.9,NA,108.5,75.82,0.0316,-1758000,0,0,0,0,1000
+"clinochlore,14A",14A-Cnc,Mg5Al(AlSi3)O10(OH)8,cr,HDNB78,NA,1978-05-05,CGL,cal,-1961703,-2116964,111.2,NA,207.11,166.5,0.0421,-3747000,0,0,0,0,900
 "clinochlore,7A",7A-Cnc,Mg5Al(AlSi3)O10(OH)8,cr,HDNB78,NA,1978-05-05,CGL,cal,-1957101,-2113197,106.5,NA,211.5,162.82,0.05062,-4088000,0,0,0,0,848
-"clinochlore,7A",7A-Cnc,Mg5Al(AlSi3)O10(OH)8,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-1957104.895,NA,105.2767,NA,211.5,166.01,0.04436,-3818000,0,0,0,0,-900
-clinozoisite,Czo,Ca2Al3Si3O12(OH),cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1549240,-1643781,70.64,NA,136.2,106.118,0.025214,-2714500,0,0,0,0,-700
+"clinochlore,7A",7A-Cnc,Mg5Al(AlSi3)O10(OH)8,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-1957104.895,NA,105.2767,NA,211.5,166.01,0.04436,-3818000,0,0,0,0,900
+clinozoisite,Czo,Ca2Al3Si3O12(OH),cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1549240,-1643781,70.64,NA,136.2,106.118,0.025214,-2714500,0,0,0,0,700
 coesite,Cos,SiO2,cr,HDNB78,NA,1978-05-05,CGL,cal,-203541,-216614,9.65,NA,20.641,11,0.0082,-270000,0,0,0,0,848
-coesite,Cos,SiO2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-203544.895,NA,8.4267,NA,20.641,14.19,0.00194,0,0,0,0,0,-2000
-"cordierite,dry",Crd,Mg2Al3(AlSi5)O18,cr,HDNB78,NA,1978-05-05,CGL,cal,-2061279,-2183199,97.33,NA,233.22,143.83,0.0258,-3860000,0,0,0,0,-1700
-"cordierite,hydrous",Hyd-Crd,Mg2Al3(AlSi5)O18*H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,-2121350,-2255676,111.43,NA,241.22,155.23,0.0258,-3860000,0,0,0,0,-1700
-corundum,Crn,Al2O3,cr,HDNB78,NA,1978-05-05,CGL,cal,-374824,-397145,12.18,NA,25.575,27.49,0.00282,-838000,0,0,0,0,-1800
+coesite,Cos,SiO2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-203544.895,NA,8.4267,NA,20.641,14.19,0.00194,0,0,0,0,0,2000
+"cordierite,dry",Crd,Mg2Al3(AlSi5)O18,cr,HDNB78,NA,1978-05-05,CGL,cal,-2061279,-2183199,97.33,NA,233.22,143.83,0.0258,-3860000,0,0,0,0,1700
+"cordierite,hydrous",Hyd-Crd,Mg2Al3(AlSi5)O18*H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,-2121350,-2255676,111.43,NA,241.22,155.23,0.0258,-3860000,0,0,0,0,1700
+corundum,Crn,Al2O3,cr,HDNB78,NA,1978-05-05,CGL,cal,-374824,-397145,12.18,NA,25.575,27.49,0.00282,-838000,0,0,0,0,1800
 cristobalite,Crs,SiO2,cr,HDNB78,NA,1978-05-05,CGL,cal,-203895,-216755,10.372,NA,25.74,13.98,0.00334,-381000,0,0,0,0,543
-cristobalite,Crs,SiO2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-203677.53,-216037.379,12.0495,NA,25.74,17.39,0.00031,-989000,0,0,0,0,-2000
-"cristobalite,alpha",A-Crs,SiO2,cr,HDNB78,NA,1978-05-05,CGL,cal,-203895,-216755,10.372,NA,25.74,13.98,0.00334,-381000,0,0,0,0,-1000
-"cristobalite,beta",B-Crs,SiO2,cr,HDNB78,NA,1978-05-05,CGL,cal,-203290,-215675,11.963,NA,27.38,17.39,0.00031,-989000,0,0,0,0,-2000
+cristobalite,Crs,SiO2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-203677.53,-216037.379,12.0495,NA,25.74,17.39,0.00031,-989000,0,0,0,0,2000
+"cristobalite,alpha",A-Crs,SiO2,cr,HDNB78,NA,1978-05-05,CGL,cal,-203895,-216755,10.372,NA,25.74,13.98,0.00334,-381000,0,0,0,0,1000
+"cristobalite,beta",B-Crs,SiO2,cr,HDNB78,NA,1978-05-05,CGL,cal,-203290,-215675,11.963,NA,27.38,17.39,0.00031,-989000,0,0,0,0,2000
 "cronstedtite,7A",7A-Csd,Fe2Fe(FeSi)O5(OH)4,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,73.5,NA,110.9,84.79,0.04184,-1247600,0,0,0,0,950
 "cronstedtite,7A",7A-Csd,Fe2Fe(FeSi)O5(OH)4,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-160.595,NA,69.3289,NA,110.9,97.3,0.02324,-893000,0,0,0,0,1050
-"cronstedtite,7A",7A-Csd,Fe2Fe(FeSi)O5(OH)4,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,957.096,NA,73.4065,NA,110.9,93.01,0.025,-893000,0,0,0,0,-1500
-cummingtonite,Cum,Mg7Si8O22(OH)2,cr,HDNB78,NA,2015-08-16,CGL,cal,NA,NA,127.5,NA,271.9,185.24,0.05861,-4166000,0,0,0,0,-800
-"daphnite,14A",Dph-14A,Fe5Al(AlSi3)O10(OH)8,cr,HDNB78,SLOP98.2,1978-05-05,CGL,cal,-1550482,-1695426,142.5,NA,213.42,176.21,0.04376,-3382000,0,0,0,0,-1000
+"cronstedtite,7A",7A-Csd,Fe2Fe(FeSi)O5(OH)4,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,957.096,NA,73.4065,NA,110.9,93.01,0.025,-893000,0,0,0,0,1500
+cummingtonite,Cum,Mg7Si8O22(OH)2,cr,HDNB78,NA,2015-08-16,CGL,cal,NA,NA,127.5,NA,271.9,185.24,0.05861,-4166000,0,0,0,0,800
+"daphnite,14A",Dph-14A,Fe5Al(AlSi3)O10(OH)8,cr,HDNB78,SLOP98.2,1978-05-05,CGL,cal,-1550482,-1695426,142.5,NA,213.42,176.21,0.04376,-3382000,0,0,0,0,1000
 "daphnite,7A",7A-Dph,Fe5Al(AlSi3)O10(OH)8,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,138.9,NA,221.2,172.53,0.05228,-3723000,0,0,0,0,848
-"daphnite,7A",7A-Dph,Fe5Al(AlSi3)O10(OH)8,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,3.159,NA,137.726,NA,221.2,175.72,0.04602,-3463000,0,0,0,0,-1000
-diaspore,Dsp,AlO(OH),cr,HDNB78,NA,1978-05-05,CGL,cal,-218402,-237170,8.43,NA,17.76,14.435,0.0042,0,0,0,0,0,-500
-dickite,Dck,Al2Si2O5(OH)4,cr,HDNB78,RH95.3,2020-07-06,CGL,cal,-907266,-984345,47.11,57.26,99.3,72.77,0.0292,-2152000,0,0,0,0,-1000
-diopside,Di,CaMg(SiO3)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-723780,-765378,34.2,NA,66.09,52.87,0.00784,-1574000,0,0,0,0,-1600
-dolomite,Dol,CaMg(CO3)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-517760,-556631,37.09,NA,64.365,41.557,0.023952,-988400,0,0,0,0,-1000
-"dolomite,disordered",Dis-Dol,CaMg(CO3)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-515653,-553704,39.84,NA,64.39,44.711,0.017779,-1094800,0,0,0,0,-1000
-"dolomite,ordered",Ord-Dol,CaMg(CO3)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-517760,-556631,37.09,NA,64.34,44.711,0.017779,-1094800,0,0,0,0,-1000
+"daphnite,7A",7A-Dph,Fe5Al(AlSi3)O10(OH)8,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,3.159,NA,137.726,NA,221.2,175.72,0.04602,-3463000,0,0,0,0,1000
+diaspore,Dsp,AlO(OH),cr,HDNB78,NA,1978-05-05,CGL,cal,-218402,-237170,8.43,NA,17.76,14.435,0.0042,0,0,0,0,0,500
+dickite,Dck,Al2Si2O5(OH)4,cr,HDNB78,RH95.3,2020-07-06,CGL,cal,-907266,-984345,47.11,57.26,99.3,72.77,0.0292,-2152000,0,0,0,0,1000
+diopside,Di,CaMg(SiO3)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-723780,-765378,34.2,NA,66.09,52.87,0.00784,-1574000,0,0,0,0,1600
+dolomite,Dol,CaMg(CO3)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-517760,-556631,37.09,NA,64.365,41.557,0.023952,-988400,0,0,0,0,1000
+"dolomite,disordered",Dis-Dol,CaMg(CO3)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-515653,-553704,39.84,NA,64.39,44.711,0.017779,-1094800,0,0,0,0,1000
+"dolomite,ordered",Ord-Dol,CaMg(CO3)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-517760,-556631,37.09,NA,64.34,44.711,0.017779,-1094800,0,0,0,0,1000
 edenite,Ed,Na(Ca2Mg5)(AlSi7)O22(OH2),cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,161,NA,271,199.71,0.04878,-4601000,0,0,0,0,848
-edenite,Ed,Na(Ca2Mg5)(AlSi7)O22(OH2),cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-3.895,NA,159.7767,NA,271,202.9,0.04252,-4331000,0,0,0,0,-1000
+edenite,Ed,Na(Ca2Mg5)(AlSi7)O22(OH2),cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-3.895,NA,159.7767,NA,271,202.9,0.04252,-4331000,0,0,0,0,1000
 enstatite,En,MgSiO3,cr,HDNB78,NA,1978-05-05,CGL,cal,-348930,-369686,16.2,NA,31.276,24.55,0.00474,-628000,0,0,0,0,903
 enstatite,En,MgSiO3,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-349581.153,-371758.464,11.4328,NA,31.296,28.765,0,0,0,0,0,0,1258
-enstatite,En,MgSiO3,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-349546.21,-371843.59,11.0302,NA,32.386,29.26,0,0,0,0,0,0,-1800
-epidote,Ep,Ca2FeAl2Si3O12(OH),cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1450906,-1543992,75.28,NA,139.2,117.622,0.012816,-3186400,0,0,0,0,-1100
-"epidote,ordered",Ord-Ep,Ca2FeAl2Si3O12(OH),cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1450906,-1544016,75.2,NA,139.2,113.78,0.01469,-2892000,0,0,0,0,-1100
+enstatite,En,MgSiO3,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-349546.21,-371843.59,11.0302,NA,32.386,29.26,0,0,0,0,0,0,1800
+epidote,Ep,Ca2FeAl2Si3O12(OH),cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1450906,-1543992,75.28,NA,139.2,117.622,0.012816,-3186400,0,0,0,0,1100
+"epidote,ordered",Ord-Ep,Ca2FeAl2Si3O12(OH),cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1450906,-1544016,75.2,NA,139.2,113.78,0.01469,-2892000,0,0,0,0,1100
 epistilbite,Eps,Ca(Al2Si6)O16*5H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,152.9,NA,267.56,157.04,0.06087,-2183000,0,0,0,0,848
-epistilbite,Eps,Ca(Al2Si6)O16*5H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-7.845,NA,150.4533,NA,267.56,163.42,0.04835,-1643000,0,0,0,0,-1000
-fayalite,Fa,Fe2SiO4,cr,HDNB78,NA,1978-05-05,CGL,cal,-330233,-354119,35.45,NA,46.39,36.51,0.00936,-670000,0,0,0,0,-1490
+epistilbite,Eps,Ca(Al2Si6)O16*5H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-7.845,NA,150.4533,NA,267.56,163.42,0.04835,-1643000,0,0,0,0,1000
+fayalite,Fa,Fe2SiO4,cr,HDNB78,NA,1978-05-05,CGL,cal,-330233,-354119,35.45,NA,46.39,36.51,0.00936,-670000,0,0,0,0,1490
 ferroedenite,Fe-Ed,Na(Ca2Fe5)(AlSi7)O22(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,193.7,NA,280.9,209.42,0.05044,-4236000,0,0,0,0,848
-ferroedenite,Fe-Ed,Na(Ca2Fe5)(AlSi7)O22(OH)2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-3.895,NA,192.4767,NA,280.9,212.61,0.04418,-3966000,0,0,0,0,-1000
+ferroedenite,Fe-Ed,Na(Ca2Fe5)(AlSi7)O22(OH)2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-3.895,NA,192.4767,NA,280.9,212.61,0.04418,-3966000,0,0,0,0,1000
 ferrogedrite,Fe-Ged,(Fe5Al2)(Al2Si6)O22(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,153.5,NA,265.9,196.27,0.05839,-3901000,0,0,0,0,903
 ferrogedrite,Fe-Ged,(Fe5Al2)(Al2Si6)O22(OH)2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-1524.649,NA,143.598,NA,265.9,204.7,0.04891,-2645000,0,0,0,0,1258
-ferrogedrite,Fe-Ged,(Fe5Al2)(Al2Si6)O22(OH)2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-2049.966,NA,142.1727,NA,265.9,205.69,0.04891,-2645000,0,0,0,0,-1500
-ferropargasite,Fe-Prg,Na(Ca2Fe4Al)(Al2Si6)O22(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-2526187,-2686900,185.5,NA,279.89,213.57,0.04299,-4729000,0,0,0,0,-1000
+ferrogedrite,Fe-Ged,(Fe5Al2)(Al2Si6)O22(OH)2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-2049.966,NA,142.1727,NA,265.9,205.69,0.04891,-2645000,0,0,0,0,1500
+ferropargasite,Fe-Prg,Na(Ca2Fe4Al)(Al2Si6)O22(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-2526187,-2686900,185.5,NA,279.89,213.57,0.04299,-4729000,0,0,0,0,1000
 ferrosilite,Fs,FeSiO3,cr,HDNB78,Hel85,1978-05-05,CGL,cal,-267588,-285658,21.63,NA,32.952,26.49,0.00507,-555000,0,0,0,0,413
-ferrosilite,Fs,FeSiO3,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-267566.749,-285550.307,21.9199,NA,33.008,23.865,0.00878,-470000,0,0,0,0,-1400
-ferrotremolite,Fe-Tr,(Ca2Fe5)Si8O22(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-2349100,-2511300,163.5,NA,282.8,197.93,0.05895,-4117000,0,0,0,0,-800
+ferrosilite,Fs,FeSiO3,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-267566.749,-285550.307,21.9199,NA,33.008,23.865,0.00878,-470000,0,0,0,0,1400
+ferrotremolite,Fe-Tr,(Ca2Fe5)Si8O22(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-2349100,-2511300,163.5,NA,282.8,197.93,0.05895,-4117000,0,0,0,0,800
 fluoredenite,Fl-Ed,Na(Ca2Mg5)(AlSi7)O22(F)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,146.7,NA,272.5,195.23,0.04674,-4492000,0,0,0,0,848
-fluoredenite,Fl-Ed,Na(Ca2Mg5)(AlSi7)O22(F)2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-3.895,NA,145.4767,NA,272.5,198.42,0.04048,-4222000,0,0,0,0,-1000
-fluorite,Fl,CaF2,cr,HDNB78,NA,1978-05-05,CGL,cal,-280493,-293000,16.39,NA,24.542,14.3,0.00728,47000,0,0,0,0,-1424
-fluorphlogopite,F-Phl,KMg3(AlSi3)O10(F)2,cr,HDNB78,RH95.4,2020-07-06,CGL,cal,-1437787,-1519001,80.38,NA,146.37,96.13,0.02674,-2041000,0,0,0,0,-1000
-fluortremolite,F-Tr,(Ca2Mg5)Si8O22(F)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,129.4,NA,270.45,183.74,0.05525,-4373000,0,0,0,0,-800
-forsterite,Fo,Mg2SiO4,cr,HDNB78,NA,1978-05-05,CGL,cal,-491564,-520000,22.75,NA,43.79,35.81,0.00654,-852000,0,0,0,0,-1800
-gehlenite,Gh,Ca2(Al2Si)O7,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-903148,-951225,48.1,NA,90.24,63.74,0.008,-1512000,0,0,0,0,-1800
-gibbsite,Gbs,Al(OH)3,cr,HDNB78,NA,1978-05-05,CGL,cal,-276168,-309065,16.75,NA,31.956,8.65,0.0456,0,0,0,0,0,-425
-glaucophane,Gln,Na2(Mg3Al2)Si8O22(OH)2,cr,HDNB78,RH95.3,2020-07-06,CGL,cal,-2684226,-2859465,129.35,154.27,269.7,190.26,0.05936,-5001000,0,0,0,0,-800
-greenalite,Grn,Fe3Si2O5(OH)4,cr,HDNB78,NA,1978-05-05,CGL,cal,-715340,-644110,72.6,NA,115,81.65,0.0326,-1539000,0,0,0,0,-1000
-grossular,Grs,Ca3Al2Si3O12,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1496307,-1582737,60.87,NA,125.3,104.017,0.017013,-2731800,0,0,0,0,-1000
-grunerite,Gru,Fe7Si8O22(OH)2,cr,HDNB78,RH95.3,2020-07-06,CGL,cal,-2142639,-2299952,173.28,162.78,256.67,198.83,0.06093,-3955000,0,0,0,0,-800
-halloysite,Hal,Al2Si2O5(OH)4,cr,HDNB78,RH95.3,2020-11-10,CGL,cal,-903609,-980282,48.52,58.87,99.3,72.77,0.0292,-2152000,0,0,0,0,-1000
+fluoredenite,Fl-Ed,Na(Ca2Mg5)(AlSi7)O22(F)2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-3.895,NA,145.4767,NA,272.5,198.42,0.04048,-4222000,0,0,0,0,1000
+fluorite,Fl,CaF2,cr,HDNB78,NA,1978-05-05,CGL,cal,-280493,-293000,16.39,NA,24.542,14.3,0.00728,47000,0,0,0,0,1424
+fluorphlogopite,F-Phl,KMg3(AlSi3)O10(F)2,cr,HDNB78,RH95.4,2020-07-06,CGL,cal,-1437787,-1519001,80.38,NA,146.37,96.13,0.02674,-2041000,0,0,0,0,1000
+fluortremolite,F-Tr,(Ca2Mg5)Si8O22(F)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,129.4,NA,270.45,183.74,0.05525,-4373000,0,0,0,0,800
+forsterite,Fo,Mg2SiO4,cr,HDNB78,NA,1978-05-05,CGL,cal,-491564,-520000,22.75,NA,43.79,35.81,0.00654,-852000,0,0,0,0,1800
+gehlenite,Gh,Ca2(Al2Si)O7,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-903148,-951225,48.1,NA,90.24,63.74,0.008,-1512000,0,0,0,0,1800
+gibbsite,Gbs,Al(OH)3,cr,HDNB78,NA,1978-05-05,CGL,cal,-276168,-309065,16.75,NA,31.956,8.65,0.0456,0,0,0,0,0,425
+glaucophane,Gln,Na2(Mg3Al2)Si8O22(OH)2,cr,HDNB78,RH95.3,2020-07-06,CGL,cal,-2684226,-2859465,129.35,154.27,269.7,190.26,0.05936,-5001000,0,0,0,0,800
+greenalite,Grn,Fe3Si2O5(OH)4,cr,HDNB78,NA,1978-05-05,CGL,cal,-715340,-644110,72.6,NA,115,81.65,0.0326,-1539000,0,0,0,0,1000
+grossular,Grs,Ca3Al2Si3O12,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1496307,-1582737,60.87,NA,125.3,104.017,0.017013,-2731800,0,0,0,0,1000
+grunerite,Gru,Fe7Si8O22(OH)2,cr,HDNB78,RH95.3,2020-07-06,CGL,cal,-2142639,-2299952,173.28,162.78,256.67,198.83,0.06093,-3955000,0,0,0,0,800
+halloysite,Hal,Al2Si2O5(OH)4,cr,HDNB78,RH95.3,2020-11-10,CGL,cal,-903609,-980282,48.52,58.87,99.3,72.77,0.0292,-2152000,0,0,0,0,1000
 hastingsite,Hs,Na(Ca2Fe4Fe)(Al2Si6)O22(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,189.2,NA,280.3,211.57,0.05088,-4488000,0,0,0,0,950
 hastingsite,Hs,Na(Ca2Fe4Fe)(Al2Si6)O22(OH)2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-79.315,NA,187.1167,NA,280.3,217.82,0.04158,-4310000,0,0,0,0,1050
-hastingsite,Hs,Na(Ca2Fe4Fe)(Al2Si6)O22(OH)2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,477.644,NA,189.1492,NA,280.3,215.68,0.04246,-4310000,0,0,0,0,-1500
-hedenbergite,Hd,CaFe(SiO3)2,cr,HDNB78,SPRONS92.2,1990-03-05,CGL,cal,-638998,-678276,40.7,NA,68.27,54.81,0.00817,-1501000,0,0,0,0,-1600
+hastingsite,Hs,Na(Ca2Fe4Fe)(Al2Si6)O22(OH)2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,477.644,NA,189.1492,NA,280.3,215.68,0.04246,-4310000,0,0,0,0,1500
+hedenbergite,Hd,CaFe(SiO3)2,cr,HDNB78,SPRONS92.2,1990-03-05,CGL,cal,-638998,-678276,40.7,NA,68.27,54.81,0.00817,-1501000,0,0,0,0,1600
 hematite,Hem,Fe2O3,cr,HDNB78,NA,1978-05-05,CGL,cal,-178155,-197720,20.94,NA,30.274,23.49,0.0186,-355000,0,0,0,0,950
 hematite,Hem,Fe2O3,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-178206.12,-198965.094,16.9353,NA,30.274,36,0,0,0,0,0,0,1050
-hematite,Hem,Fe2O3,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-177088.429,-196631.631,21.0129,NA,30.274,31.71,0.00176,0,0,0,0,0,-1800
+hematite,Hem,Fe2O3,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-177088.429,-196631.631,21.0129,NA,30.274,31.71,0.00176,0,0,0,0,0,1800
 heulandite,Hul,Ca(Al2Si7)O18*6H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,182.4,NA,316.37,179.66,0.06907,-2453000,0,0,0,0,848
-heulandite,Hul,Ca(Al2Si7)O18*6H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-11.741,NA,178.73,NA,316.37,189.23,0.05029,-1643000,0,0,0,0,-1000
-jadeite,Jd,NaAl(SiO3)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-679445,-722116,31.9,NA,60.4,48.16,0.01142,-1187000,0,0,0,0,-1400
-K-feldspar,K-Fs,K(AlSi3)O8,cr,HDNB78,NA,1978-05-05,CGL,cal,-895374,-949188,51.13,NA,108.87,76.617,0.004311,-2994500,0,0,0,0,-1400
+heulandite,Hul,Ca(Al2Si7)O18*6H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-11.741,NA,178.73,NA,316.37,189.23,0.05029,-1643000,0,0,0,0,1000
+jadeite,Jd,NaAl(SiO3)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-679445,-722116,31.9,NA,60.4,48.16,0.01142,-1187000,0,0,0,0,1400
+K-feldspar,K-Fs,K(AlSi3)O8,cr,HDNB78,NA,1978-05-05,CGL,cal,-895374,-949188,51.13,NA,108.87,76.617,0.004311,-2994500,0,0,0,0,1400
 K-phillipsite,K-Php,K2(Al2Si5)O14*5H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,172.1,NA,265,152.66,0.06024,-1845000,0,0,0,0,848
-K-phillipsite,K-Php,K2(Al2Si5)O14*5H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-3.895,NA,170.8767,NA,265,155.85,0.05398,-1575000,0,0,0,0,-1000
+K-phillipsite,K-Php,K2(Al2Si5)O14*5H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-3.895,NA,170.8767,NA,265,155.85,0.05398,-1575000,0,0,0,0,1000
 kalsilite,Kls,K(AlSi)O4,cr,HDNB78,NA,1978-05-05,CGL,cal,-481750,-509408,31.85,NA,59.89,29.43,0.01736,-532000,0,0,0,0,810
-kalsilite,Kls,K(AlSi)O4,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-482526.312,-512142.073,25.2837,NA,59.89,42.5,0,0,0,0,0,0,-1800
-kaolinite,Kln,Al2Si2O5(OH)4,cr,HDNB78,NA,1978-05-05,CGL,cal,-905614,-982221,48.53,NA,99.52,72.77,0.0292,-2152000,0,0,0,0,-1000
-kyanite,Ky,Al2SiO5,cr,HDNB78,NA,1978-05-05,CGL,cal,-580956,-616897,20,NA,44.09,41.393132,0.006816463,-1288210.4,0,0,0,0,-466
+kalsilite,Kls,K(AlSi)O4,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-482526.312,-512142.073,25.2837,NA,59.89,42.5,0,0,0,0,0,0,1800
+kaolinite,Kln,Al2Si2O5(OH)4,cr,HDNB78,NA,1978-05-05,CGL,cal,-905614,-982221,48.53,NA,99.52,72.77,0.0292,-2152000,0,0,0,0,1000
+kyanite,Ky,Al2SiO5,cr,HDNB78,NA,1978-05-05,CGL,cal,-580956,-616897,20,NA,44.09,41.393132,0.006816463,-1288210.4,0,0,0,0,466
 larnite,Lrn,Ca2SiO4,cr,HDNB78,RH95.5,2020-07-06,CGL,cal,-523709,-551315,30.5,NA,51.6,34.87,0.00974,-626000,0,0,0,0,970
 larnite,Lrn,Ca2SiO4,cr2,HDNB78,OBIGT.1,2020-07-06,CGL,cal,-523329.235,NA,30.1022,NA,51.6,32.16,0.01102,0,0,0,0,0,1710
-larnite,Lrn,Ca2SiO4,cr3,HDNB78,OBIGT.1,2020-07-06,CGL,cal,-524553.027,NA,18.2296,NA,51.6,49,0,0,0,0,0,0,-2000
-laumontite,lamt,Ca(Al2Si4)O12*4H2O,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1596823,-1728664,116.1,NA,207.55,123.2,0.04447,-1643000,0,0,0,0,-1000
+larnite,Lrn,Ca2SiO4,cr3,HDNB78,OBIGT.1,2020-07-06,CGL,cal,-524553.027,NA,18.2296,NA,51.6,49,0,0,0,0,0,0,2000
+laumontite,lamt,Ca(Al2Si4)O12*4H2O,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1596823,-1728664,116.1,NA,207.55,123.2,0.04447,-1643000,0,0,0,0,1000
 lawsonite,Lws,CaAl2Si2O7(OH)2*H2O,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1073408,-1158104,55.8,NA,101.32,81.8,0.02336,-1626000,0,0,0,0,848
-lawsonite,Lws,CaAl2Si2O7(OH)2*H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-1073411.895,NA,54.5767,NA,101.32,84.99,0.0171,-1356000,0,0,0,0,-1000
-leonhardite,Lnr,Ca2(Al4Si8)O24*7H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,220.4,NA,407.86,235,0.08894,-3286000,0,0,0,0,-1000
-lime,Lim,CaO,cr,HDNB78,NA,1978-05-05,CGL,cal,-144366,-151790,9.5,NA,16.764,11.67,0.00108,-156000,0,0,0,0,-2000
+lawsonite,Lws,CaAl2Si2O7(OH)2*H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-1073411.895,NA,54.5767,NA,101.32,84.99,0.0171,-1356000,0,0,0,0,1000
+leonhardite,Lnr,Ca2(Al4Si8)O24*7H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,220.4,NA,407.86,235,0.08894,-3286000,0,0,0,0,1000
+lime,Lim,CaO,cr,HDNB78,NA,1978-05-05,CGL,cal,-144366,-151790,9.5,NA,16.764,11.67,0.00108,-156000,0,0,0,0,2000
 magnesiohastingsite,Mg-Hs,Na(Ca2Mg4Fe)(Al2Si6)O22(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,163.8,NA,273.8,203.8,0.04955,-4780000,0,0,0,0,950
 magnesiohastingsite,Mg-Hs,Na(Ca2Mg4Fe)(Al2Si6)O22(OH)2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-247.815,NA,161.0793,NA,273.8,210.6,0.04025,-4602000,0,0,0,0,1050
-magnesiohastingsite,Mg-Hs,Na(Ca2Mg4Fe)(Al2Si6)O22(OH)2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,516.199,NA,163.8042,NA,273.8,207.91,0.04113,-4602000,0,0,0,0,-1500
+magnesiohastingsite,Mg-Hs,Na(Ca2Mg4Fe)(Al2Si6)O22(OH)2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,516.199,NA,163.8042,NA,273.8,207.91,0.04113,-4602000,0,0,0,0,1500
 magnesioriebeckite,Mg-Rbk,Na2(Mg3Fe2)Si8O22(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,138,NA,271.3,186.26,0.07514,-4518000,0,0,0,0,950
 magnesioriebeckite,Mg-Rbk,Na2(Mg3Fe2)Si8O22(OH)2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-160.892,NA,133.8269,NA,271.3,198.77,0.05654,-4163000,0,0,0,0,1050
-magnesioriebeckite,Mg-Rbk,Na2(Mg3Fe2)Si8O22(OH)2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,956.799,NA,137.9045,NA,271.3,194.48,0.0583,-4163000,0,0,0,0,-1500
-magnesite,Mgs,MgCO3,cr,HDNB78,NA,1978-05-05,CGL,cal,-245658,-265630,15.7,NA,28.018,19.731,0.012539,-474800,0,0,0,0,-1000
+magnesioriebeckite,Mg-Rbk,Na2(Mg3Fe2)Si8O22(OH)2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,956.799,NA,137.9045,NA,271.3,194.48,0.0583,-4163000,0,0,0,0,1500
+magnesite,Mgs,MgCO3,cr,HDNB78,NA,1978-05-05,CGL,cal,-245658,-265630,15.7,NA,28.018,19.731,0.012539,-474800,0,0,0,0,1000
 magnetite,Mag,Fe3O4,cr,HDNB78,NA,1978-05-05,CGL,cal,-242574,-267250,34.83,NA,44.524,21.88,0.0482,0,0,0,0,0,900
-magnetite,Mag,Fe3O4,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-240960.953,NA,34.9818,NA,44.524,48,0,0,0,0,0,0,-1800
+magnetite,Mag,Fe3O4,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-240960.953,NA,34.9818,NA,44.524,48,0,0,0,0,0,0,1800
 margarite,Mrg,CaAl2(Al2Si2)O10(OH)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1394150,-1485803,63.8,NA,129.4,102.5,0.01635,-2805000,0,0,0,0,848
-margarite,Mrg,CaAl2(Al2Si2)O10(OH)2,cr2,HDNB78,OBIGT.1,1990-03-15,CGL,cal,-1394146.105,NA,65.0233,NA,129.4,99.31,0.02261,-3075000,0,0,0,0,-1000
-merwinite,Mer,Ca3Mg(SiO4)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1036526,-1090796,60.5,NA,104.4,72.97,0.01196,-1444000,0,0,0,0,-1700
-"microcline,maximum",Max-Mc,K(AlSi3)O8,cr,HDNB78,NA,1978-05-05,CGL,cal,-895374,-949188,51.13,NA,108.741,63.83,0.0129,-1705000,0,0,0,0,-1400
-minnesotaite,Mnn,Fe3Si4O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,83.5,NA,147.86,88.31,0.04261,-1115000,0,0,0,0,-800
-monticellite,Mtc,CaMgSiO4,cr,HDNB78,NA,1978-05-05,CGL,cal,-512829,-540800,26.4,NA,51.47,36.82,0.00534,-800000,0,0,0,0,-1400
-muscovite,Ms,KAl2(AlSi3)O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-1336301,-1427408,68.8,NA,140.71,97.56,0.02638,-2544000,0,0,0,0,-1000
+margarite,Mrg,CaAl2(Al2Si2)O10(OH)2,cr2,HDNB78,OBIGT.1,1990-03-15,CGL,cal,-1394146.105,NA,65.0233,NA,129.4,99.31,0.02261,-3075000,0,0,0,0,1000
+merwinite,Mer,Ca3Mg(SiO4)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1036526,-1090796,60.5,NA,104.4,72.97,0.01196,-1444000,0,0,0,0,1700
+"microcline,maximum",Max-Mc,K(AlSi3)O8,cr,HDNB78,NA,1978-05-05,CGL,cal,-895374,-949188,51.13,NA,108.741,63.83,0.0129,-1705000,0,0,0,0,1400
+minnesotaite,Mnn,Fe3Si4O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,83.5,NA,147.86,88.31,0.04261,-1115000,0,0,0,0,800
+monticellite,Mtc,CaMgSiO4,cr,HDNB78,NA,1978-05-05,CGL,cal,-512829,-540800,26.4,NA,51.47,36.82,0.00534,-800000,0,0,0,0,1400
+muscovite,Ms,KAl2(AlSi3)O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-1336301,-1427408,68.8,NA,140.71,97.56,0.02638,-2544000,0,0,0,0,1000
 Na-phillipsite,Na-Php,Na2(Al2Si5)O14*5H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,172.4,NA,265,152.4,0.05648,-2046000,0,0,0,0,848
-Na-phillipsite,Na-Php,Na2(Al2Si5)O14*5H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-3.895,NA,171.1767,NA,265,155.59,0.05022,-1776000,0,0,0,0,-1000
+Na-phillipsite,Na-Php,Na2(Al2Si5)O14*5H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-3.895,NA,171.1767,NA,265,155.59,0.05022,-1776000,0,0,0,0,1000
 natrolite,Ntr,Na2(Al2Si3)O10*2H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,101.6,NA,169.72,95.76,0.04008,-1506000,0,0,0,0,848
-natrolite,Ntr,Na2(Al2Si3)O10*2H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,3.895,NA,102.8233,NA,169.72,92.57,0.04634,-1776000,0,0,0,0,-1000
-nepheline,Ne,Na(AlSi)O4,cr,HDNB78,NA,1978-05-05,CGL,cal,-472872,-500241,29.72,NA,54.16,35.908062,0.006457918,-732796.5,0,0,0,0,-1500
-paragonite,Pg,NaAl2(AlSi3)O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-1326012,-1416963,66.4,NA,132.53,97.43,0.0245,-2644000,0,0,0,0,-1000
-pargasite,Prg,Na(Ca2Mg4Al)(Al2Si6)O22(OH)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-2846728,-3016624,160,NA,273.5,205.8,0.04166,-5021000,0,0,0,0,-1000
+natrolite,Ntr,Na2(Al2Si3)O10*2H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,3.895,NA,102.8233,NA,169.72,92.57,0.04634,-1776000,0,0,0,0,1000
+nepheline,Ne,Na(AlSi)O4,cr,HDNB78,NA,1978-05-05,CGL,cal,-472872,-500241,29.72,NA,54.16,35.908062,0.006457918,-732796.5,0,0,0,0,1500
+paragonite,Pg,NaAl2(AlSi3)O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-1326012,-1416963,66.4,NA,132.53,97.43,0.0245,-2644000,0,0,0,0,1000
+pargasite,Prg,Na(Ca2Mg4Al)(Al2Si6)O22(OH)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-2846728,-3016624,160,NA,273.5,205.8,0.04166,-5021000,0,0,0,0,1000
 PD-oxyannite,Pd-Oxn,KFe3(AlSi3)O10(OH)O-,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,68.5,NA,143.2,88.34,0.05412,-1806000,0,0,0,0,848
 PD-oxyannite,Pd-Oxn,KFe3(AlSi3)O10(OH)O-,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-11.741,NA,64.83,NA,143.2,97.91,0.03534,-996000,0,0,0,0,950
 PD-oxyannite,Pd-Oxn,KFe3(AlSi3)O10(OH)O-,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-255.019,NA,58.562,NA,143.2,116.68,0.00744,-463000,0,0,0,0,1050
-PD-oxyannite,Pd-Oxn,KFe3(AlSi3)O10(OH)O-,cr4,HDNB78,OBIGT.1,1978-05-05,CGL,cal,1423.403,NA,64.6847,NA,143.2,110.24,0.01008,-463000,0,0,0,0,-1100
-periclase,Per,MgO,cr,HDNB78,NA,1978-05-05,CGL,cal,-136086,-143800,6.44,NA,11.248,10.18,0.00174,-148000,0,0,0,0,-2100
-phlogopite,Phl,KMg3(AlSi3)O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-1396187,-1488067,76.1,NA,149.66,100.61,0.02878,-2150000,0,0,0,0,-1000
+PD-oxyannite,Pd-Oxn,KFe3(AlSi3)O10(OH)O-,cr4,HDNB78,OBIGT.1,1978-05-05,CGL,cal,1423.403,NA,64.6847,NA,143.2,110.24,0.01008,-463000,0,0,0,0,1100
+periclase,Per,MgO,cr,HDNB78,NA,1978-05-05,CGL,cal,-136086,-143800,6.44,NA,11.248,10.18,0.00174,-148000,0,0,0,0,2100
+phlogopite,Phl,KMg3(AlSi3)O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-1396187,-1488067,76.1,NA,149.66,100.61,0.02878,-2150000,0,0,0,0,1000
 prehnite,Prh,Ca2Al2Si3O10(OH)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1390097,-1481649,65,NA,140.33,91.6,0.03782,-1960000,0,0,0,0,848
-prehnite,Prh,Ca2Al2Si3O10(OH)2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-1390108.741,NA,61.33,NA,140.33,101.17,0.01904,-1150000,0,0,0,0,-1000
+prehnite,Prh,Ca2Al2Si3O10(OH)2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-1390108.741,NA,61.33,NA,140.33,101.17,0.01904,-1150000,0,0,0,0,1000
 pyrope,Prp,Mg3Al2Si3O12,cr,HDNB78,RH95.3,2020-07-06,CGL,cal,-1418380,-1502151,63.64,77.86,113.27,91.69,0.03264,-2092000,0,0,0,0,848
-pyrope,Prp,Mg3Al2Si3O12,cr2,HDNB78,OBIGT.1,2020-07-06,CGL,cal,-1418391.741,NA,59.97,NA,113.27,101.26,0.01386,-1282000,0,0,0,0,-1800
-pyrophyllite,Prl,Al2Si4O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-1255997,-1345313,57.2,NA,126.6,79.432,0.039214,-1728200,0,0,0,0,-800
+pyrope,Prp,Mg3Al2Si3O12,cr2,HDNB78,OBIGT.1,2020-07-06,CGL,cal,-1418391.741,NA,59.97,NA,113.27,101.26,0.01386,-1282000,0,0,0,0,1800
+pyrophyllite,Prl,Al2Si4O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-1255997,-1345313,57.2,NA,126.6,79.432,0.039214,-1728200,0,0,0,0,800
 quartz,Qtz,SiO2,cr,HDNB78,NA,1978-05-05,CGL,cal,-204646,-217650,9.88,NA,22.688,11.22,0.0082,-270000,0,0,0,0,848
-quartz,Qtz,SiO2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-204461.901,-217728.651,8.9986,NA,23.06,14.41,0.00194,0,0,0,0,0,-2000
-richterite,Rct,Na2(CaMg5)Si8O22(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,137.6,NA,272.8,194.8,0.0611,-4615000,0,0,0,0,-800
+quartz,Qtz,SiO2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-204461.901,-217728.651,8.9986,NA,23.06,14.41,0.00194,0,0,0,0,0,2000
+richterite,Rct,Na2(CaMg5)Si8O22(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,137.6,NA,272.8,194.8,0.0611,-4615000,0,0,0,0,800
 riebeckite,Rbk,Na2(Fe3Fe2)Si8O22(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,156.6,NA,274.9,192.09,0.07614,-4299000,0,0,0,0,950
 riebeckite,Rbk,Na2(Fe3Fe2)Si8O22(OH)2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-160.892,NA,152.4269,NA,274.9,204.6,0.05754,-3944000,0,0,0,0,1050
-riebeckite,Rbk,Na2(Fe3Fe2)Si8O22(OH)2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,956.799,NA,156.5045,NA,274.9,200.31,0.0593,-3944000,0,0,0,0,-1500
-"sanidine,high",Hi-Sa,K(AlSi3)O8,cr,HDNB78,NA,1978-05-05,CGL,cal,-893738,-946538,54.53,NA,109.008,63.83,0.0129,-1705000,0,0,0,0,-1400
-sepiolite,Sep,Mg4Si6O15(OH)2(H2O)2*4H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,-2211192,-2418000,146.6,NA,285.6,157.92,0.1043,-1868000,0,0,0,0,-800
-sillimanite,Sil,Al2SiO5,cr,HDNB78,NA,1978-05-05,CGL,cal,-580091,-615099,23.13,NA,49.9,40.023988,0.007390511,-1167405.3,0,0,0,0,-1200
+riebeckite,Rbk,Na2(Fe3Fe2)Si8O22(OH)2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,956.799,NA,156.5045,NA,274.9,200.31,0.0593,-3944000,0,0,0,0,1500
+"sanidine,high",Hi-Sa,K(AlSi3)O8,cr,HDNB78,NA,1978-05-05,CGL,cal,-893738,-946538,54.53,NA,109.008,63.83,0.0129,-1705000,0,0,0,0,1400
+sepiolite,Sep,Mg4Si6O15(OH)2(H2O)2*4H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,-2211192,-2418000,146.6,NA,285.6,157.92,0.1043,-1868000,0,0,0,0,800
+sillimanite,Sil,Al2SiO5,cr,HDNB78,NA,1978-05-05,CGL,cal,-580091,-615099,23.13,NA,49.9,40.023988,0.007390511,-1167405.3,0,0,0,0,1200
 spessartine,Sps,Mn3Al2Si3O12,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,74.5,NA,117.9,94.48,0.03324,-1912000,0,0,0,0,848
-spessartine,Sps,Mn3Al2Si3O12,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-11.741,NA,70.83,NA,117.9,104.05,0.01446,-1102000,0,0,0,0,-1800
-spinel,Spn,MgAl2O4,cr,HDNB78,NA,1978-05-05,CGL,cal,-517006,-546847,19.27,NA,39.71,36.772808,0.006415456,-970879.2,0,0,0,0,-2000
-staurolite,St,Fe2Al9Si4O23(OH),cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,117.1,NA,224.4,207.12,0.03694,-5722000,0,0,0,0,-1000
+spessartine,Sps,Mn3Al2Si3O12,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-11.741,NA,70.83,NA,117.9,104.05,0.01446,-1102000,0,0,0,0,1800
+spinel,Spn,MgAl2O4,cr,HDNB78,NA,1978-05-05,CGL,cal,-517006,-546847,19.27,NA,39.71,36.772808,0.006415456,-970879.2,0,0,0,0,2000
+staurolite,St,Fe2Al9Si4O23(OH),cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,117.1,NA,224.4,207.12,0.03694,-5722000,0,0,0,0,1000
 stilbite,Stb,NaCa2(Al5Si13)O36*14H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,NA,NA,399.3,NA,649.91,390.55,0.13768,-4984000,0,0,0,0,848
-stilbite,Stb,NaCa2(Al5Si13)O36*14H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-11.741,NA,395.63,NA,649.91,400.12,0.1189,-4174000,0,0,0,0,-1000
-talc,Tcl,Mg3Si4O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-1320188,-1410920,62.34,NA,136.25,82.482,0.041614,-1334200,0,0,0,0,-800
-tremolite,Tr,(Ca2Mg5)Si8O22(OH)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-2770245,-2944038,131.19,NA,272.92,188.222,0.057294,-4482200,0,0,0,0,-800
-wairakite,Wai,Ca(Al2Si4)O12*2H2O,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1477432,-1579333,105.1,NA,186.87,100.4,0.04447,-1643000,0,0,0,0,-1000
-wollastonite,Wo,CaSiO3,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-369225,-389590,19.6,NA,39.93,26.64,0.0036,-652000,0,0,0,0,-1400
-zoisite,Zo,Ca2Al3Si3O12(OH),cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1549179,-1643691,70.74,NA,135.9,106.118,0.025214,-2714500,0,0,0,0,-700
-rutile,TiO2,TiO2,cr,RHF78.4,BH83,1992-03-31,CGL,cal,-212883,-226101,12.02,NA,18.82,15.01442,0.002720501,-236536.4,0,0,0,0,-1800
-titanite,Ti-SPHENE,CaTiSiO5,cr,RHF78.4,SPRONS92.1,1992-03-31,CGL,cal,-587349,-621180,30.88,NA,55.65,42.23422,0.005703951,-952503.8,0,0,0,0,-1800
+stilbite,Stb,NaCa2(Al5Si13)O36*14H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-11.741,NA,395.63,NA,649.91,400.12,0.1189,-4174000,0,0,0,0,1000
+talc,Tcl,Mg3Si4O10(OH)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-1320188,-1410920,62.34,NA,136.25,82.482,0.041614,-1334200,0,0,0,0,800
+tremolite,Tr,(Ca2Mg5)Si8O22(OH)2,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-2770245,-2944038,131.19,NA,272.92,188.222,0.057294,-4482200,0,0,0,0,800
+wairakite,Wai,Ca(Al2Si4)O12*2H2O,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1477432,-1579333,105.1,NA,186.87,100.4,0.04447,-1643000,0,0,0,0,1000
+wollastonite,Wo,CaSiO3,cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-369225,-389590,19.6,NA,39.93,26.64,0.0036,-652000,0,0,0,0,1400
+zoisite,Zo,Ca2Al3Si3O12(OH),cr,HDNB78,SPRONS92.2,1990-03-15,CGL,cal,-1549179,-1643691,70.74,NA,135.9,106.118,0.025214,-2714500,0,0,0,0,700
+rutile,TiO2,TiO2,cr,RHF78.4,BH83,1992-03-31,CGL,cal,-212883,-226101,12.02,NA,18.82,15.01442,0.002720501,-236536.4,0,0,0,0,1800
+titanite,Ti-SPHENE,CaTiSiO5,cr,RHF78.4,SPRONS92.1,1992-03-31,CGL,cal,-587349,-621180,30.88,NA,55.65,42.23422,0.005703951,-952503.8,0,0,0,0,1800
diff --git a/inst/extdata/OBIGT/inorganic_cr.csv b/inst/extdata/OBIGT/inorganic_cr.csv
index f3edbe0..7adfb4d 100644
--- a/inst/extdata/OBIGT/inorganic_cr.csv
+++ b/inst/extdata/OBIGT/inorganic_cr.csv
@@ -1,121 +1,121 @@
 name,abbrv,formula,state,ref1,ref2,date,model,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
 acanthite,Acn,Ag2S,cr,HDNB78,NA,1978-05-05,CGL,cal,-9446,-7550,34.3,NA,34.2,15.63,0.0086,0,0,0,0,0,450
 acanthite,Acn,Ag2S,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-9235.197,-7024.866,35.3543,NA,34.2,1.819,0.053,0,0,0,0,0,620
-acanthite,Acn,Ag2S,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-8227.324,-4960.457,38.898,NA,34.2,21.6,0,0,0,0,0,0,-1000
-alabandite,Alb,MnS,cr,HDNB78,NA,1978-05-05,CGL,cal,-52178,-51000,19.2,NA,21.46,11.4,0.0018,0,0,0,0,0,-1803
-alunite,Alu,KAl3(OH)6(SO4)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-1113600,-1235600,78.4,NA,293.6,153.45,0,-5495000,0,0,0,0,-650
-anglesite,Ang,PbSO4,cr,HDNB78,NA,1978-05-05,CGL,cal,-194353,-219870,35.51,NA,47.95,10.96,0.031,420000,0,0,0,0,-1100
-anhydrite,Anh,CaSO4,cr,HDNB78,RH95.7,1978-05-05,CGL,cal,-315925,-342760,25.5,NA,45.94,16.78,0.0236,0,0,0,0,0,1723
-artinite,Art,Mg2(OH)2(CO3)*3H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,-613915,-698043,55.67,NA,96.9,70.87,0.02766,-743000,0,0,0,0,-1000
-azurite,Azr,Cu3(OH)2(CO3)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-334417,-390100,66.97,NA,91.01,36.88,0.07744,-92000,0,0,0,0,-780
-barite,Brt,BaSO4,cr,HDNB78,NA,1978-05-05,CGL,cal,-325563,-352100,31.6,NA,52.1,33.8,0,-843000,0,0,0,0,-1422
+acanthite,Acn,Ag2S,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-8227.324,-4960.457,38.898,NA,34.2,21.6,0,0,0,0,0,0,1000
+alabandite,Alb,MnS,cr,HDNB78,NA,1978-05-05,CGL,cal,-52178,-51000,19.2,NA,21.46,11.4,0.0018,0,0,0,0,0,1803
+alunite,Alu,KAl3(OH)6(SO4)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-1113600,-1235600,78.4,NA,293.6,153.45,0,-5495000,0,0,0,0,650
+anglesite,Ang,PbSO4,cr,HDNB78,NA,1978-05-05,CGL,cal,-194353,-219870,35.51,NA,47.95,10.96,0.031,420000,0,0,0,0,1100
+anhydrite,Anh,CaSO4,cr,HDNB78,RH95.7,1978-05-05,CGL_Ttr,cal,-315925,-342760,25.5,NA,45.94,16.78,0.0236,0,0,0,0,0,1723
+artinite,Art,Mg2(OH)2(CO3)*3H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,-613915,-698043,55.67,NA,96.9,70.87,0.02766,-743000,0,0,0,0,1000
+azurite,Azr,Cu3(OH)2(CO3)2,cr,HDNB78,NA,1978-05-05,CGL,cal,-334417,-390100,66.97,NA,91.01,36.88,0.07744,-92000,0,0,0,0,780
+barite,Brt,BaSO4,cr,HDNB78,NA,1978-05-05,CGL,cal,-325563,-352100,31.6,NA,52.1,33.8,0,-843000,0,0,0,0,1422
 bornite,Bn,Cu5FeS4,cr,HDNB78,PK70,1978-05-05,CGL,cal,-86704,-79922,99.29,NA,98.6,49.76,0.03508,-135000,0,0,0,0,485
 bornite,Bn,Cu5FeS4,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-86373.231,-78463.256,103.0733,NA,98.6,-34.31,0.247,0,0,0,0,0,540
-bornite,Bn,Cu5FeS4,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-86513.642,-80947.917,95.2106,NA,98.6,80.33,-0.00204,0,0,0,0,0,-1200
+bornite,Bn,Cu5FeS4,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-86513.642,-80947.917,95.2106,NA,98.6,80.33,-0.00204,0,0,0,0,0,1200
 bunsenite,Bsn,NiO,cr,HDNB78,NA,1978-05-05,CGL,cal,-50573,-57300,9.08,NA,10.97,-4.99,0.03758,389000,0,0,0,0,525
 bunsenite,Bsn,NiO,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-50581.657,-57508.213,8.4107,NA,10.97,13.88,0,0,0,0,0,0,565
-bunsenite,Bsn,NiO,cr3,HDNB78,RH95.7,1978-05-05,CGL,cal,-50447.661,-57020.353,9.5976,NA,10.97,11.18,0.00202,0,0,0,0,0,2257
-bromellite,Brm,BeO,cr,HDNB78,RH95.6,2020-07-06,CGL,cal,-138647,-145650,3.29,6.11,8.309,8.45,0.004,-317000,0,0,0,0,2681
-celestite,Cls,SrSO4,cr,RA87,HDNB78.2,2019-01-15,CGL,cal,-321736.8,-348671.3,28.66216,NA,46.25,21.8,0.0133,0,0,0,0,0,-1500
-cerussite,Cer,PbCO3,cr,HDNB78,NA,1978-05-05,CGL,cal,-150370,-168000,31.3,NA,40.59,12.39,0.0286,0,0,0,0,0,-800
+bunsenite,Bsn,NiO,cr3,HDNB78,RH95.7,1978-05-05,CGL_Ttr,cal,-50447.661,-57020.353,9.5976,NA,10.97,11.18,0.00202,0,0,0,0,0,2257
+bromellite,Brm,BeO,cr,HDNB78,RH95.6,2020-07-06,CGL_Ttr,cal,-138647,-145650,3.29,6.11,8.309,8.45,0.004,-317000,0,0,0,0,2681
+celestite,Cls,SrSO4,cr,RA87,HDNB78.2,2019-01-15,CGL,cal,-321736.8,-348671.3,28.66216,NA,46.25,21.8,0.0133,0,0,0,0,0,1500
+cerussite,Cer,PbCO3,cr,HDNB78,NA,1978-05-05,CGL,cal,-150370,-168000,31.3,NA,40.59,12.39,0.0286,0,0,0,0,0,800
 chalcocite,Cct,Cu2S,cr,HDNB78,NA,1978-05-05,CGL,cal,-20626,-19000,28.9,NA,27.48,12.63,0.01882,0,0,0,0,0,376
 chalcocite,Cct,Cu2S,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-20479.051,-18494.843,30.1015,NA,27.48,26.78,-0.00735,0,0,0,0,0,717
-chalcocite,Cct,Cu2S,cr3,HDNB78,RH95.7,1978-05-05,CGL,cal,-19940.435,-17064.666,33.0917,NA,27.48,20.32,0,0,0,0,0,0,1403
+chalcocite,Cct,Cu2S,cr3,HDNB78,RH95.7,1978-05-05,CGL_Ttr,cal,-19940.435,-17064.666,33.0917,NA,27.48,20.32,0,0,0,0,0,0,1403
 chalcopyrite,Ccp,CuFeS2,cr,HDNB78,PK70,1978-05-05,CGL,cal,-44900,-44453,31.15,NA,42.83,20.79,0.0128,-134000,0,0,0,0,830
 chalcopyrite,Ccp,CuFeS2,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-34590.133,-15235.889,94.5651,NA,42.83,-141.4,0.21,0,0,0,0,0,930
-chalcopyrite,Ccp,CuFeS2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-46119.409,-49143.645,19.5073,NA,42.83,41.22,0,0,0,0,0,0,-1200
-chlorargyrite,Crg,AgCl,cr,RHF78,Pan70,1978-05-05,CGL,cal,-26247,-30370,23,NA,25.727,14.33,0.001821,-243000,0,0,0,0,728
-cinnabar,Cin,HgS,cr,HDNB78,NA,1978-05-05,CGL,cal,-10940,-12750,19.7,NA,28.416,10.46,0.00372,0,0,0,0,0,618
-copper,Cu,Cu,cr,HDNB78,NA,1978-05-05,CGL,cal,0,0,7.923,NA,7.113,5.41,0.0015,0,0,0,0,0,1357
-covellite,Cv,CuS,cr,HDNB78,RH95.7,1978-05-05,CGL,cal,-12612,-12500,15.9,NA,20.42,10.6,0.00264,0,0,0,0,0,780.5
-cuprite,Cpr,Cu2O,cr,HDNB78,RH95.7,1978-05-05,CGL,cal,-35384,-40830,22.08,NA,23.437,14.08,0.00588,-76000,0,0,0,0,1509
-ferrous-oxide,Frs-Ox,FeO,cr,HDNB78,NA,1978-05-05,CGL,cal,-60097,-65020,14.52,NA,12,12.122,0.002072,-75000,0,0,0,0,-1600
-galena,Gn,PbS,cr,HDNB78,RH95.7,1978-05-05,CGL,cal,-23115,-23500,21.8,NA,31.49,11.17,0.0022,0,0,0,0,0,1400
-gold,Au,Au,cr,HDNB78,RH95.7,1978-05-05,CGL,cal,0,0,11.33,NA,10.215,5.66,0.00124,0,0,0,0,0,1336.15
-graphite,Gr,C,cr,HDNB78,NA,1978-05-05,CGL,cal,0,0,1.372,NA,5.298,4.03,0.00114,-204000,0,0,0,0,-2500
-halite,Hl,NaCl,cr,HDNB78,RH95.7,1978-05-05,CGL,cal,-91807,-98260,17.24,NA,27.015,10.98,0.0039,0,0,0,0,0,1073.8
-huntite,Hun,CaMg3(CO3)4,cr,HDNB78,NA,1978-05-05,CGL,cal,-1004710,-1082600,71.59,NA,122.9,84.17,0.04286,-2044000,0,0,0,0,-1000
-hydromagnesite,Hydro-Mgs,Mg5(OH)2(CO3)4*4H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,-1401687,-1557090,129.38,NA,208.8,141.46,0.06528,-2167000,0,0,0,0,-1000
+chalcopyrite,Ccp,CuFeS2,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-46119.409,-49143.645,19.5073,NA,42.83,41.22,0,0,0,0,0,0,1200
+chlorargyrite,Crg,AgCl,cr,RHF78,Pan70,1978-05-05,CGL_Ttr,cal,-26247,-30370,23,NA,25.727,14.33,0.001821,-243000,0,0,0,0,728
+cinnabar,Cin,HgS,cr,HDNB78,NA,1978-05-05,CGL_Ttr,cal,-10940,-12750,19.7,NA,28.416,10.46,0.00372,0,0,0,0,0,618
+copper,Cu,Cu,cr,HDNB78,NA,1978-05-05,CGL_Ttr,cal,0,0,7.923,NA,7.113,5.41,0.0015,0,0,0,0,0,1357
+covellite,Cv,CuS,cr,HDNB78,RH95.7,1978-05-05,CGL_Ttr,cal,-12612,-12500,15.9,NA,20.42,10.6,0.00264,0,0,0,0,0,780.5
+cuprite,Cpr,Cu2O,cr,HDNB78,RH95.7,1978-05-05,CGL_Ttr,cal,-35384,-40830,22.08,NA,23.437,14.08,0.00588,-76000,0,0,0,0,1509
+ferrous-oxide,Frs-Ox,FeO,cr,HDNB78,NA,1978-05-05,CGL,cal,-60097,-65020,14.52,NA,12,12.122,0.002072,-75000,0,0,0,0,1600
+galena,Gn,PbS,cr,HDNB78,RH95.7,1978-05-05,CGL_Ttr,cal,-23115,-23500,21.8,NA,31.49,11.17,0.0022,0,0,0,0,0,1400
+gold,Au,Au,cr,HDNB78,RH95.7,1978-05-05,CGL_Ttr,cal,0,0,11.33,NA,10.215,5.66,0.00124,0,0,0,0,0,1336.15
+graphite,Gr,C,cr,HDNB78,NA,1978-05-05,CGL,cal,0,0,1.372,NA,5.298,4.03,0.00114,-204000,0,0,0,0,2500
+halite,Hl,NaCl,cr,HDNB78,RH95.7,1978-05-05,CGL_Ttr,cal,-91807,-98260,17.24,NA,27.015,10.98,0.0039,0,0,0,0,0,1073.8
+huntite,Hun,CaMg3(CO3)4,cr,HDNB78,NA,1978-05-05,CGL,cal,-1004710,-1082600,71.59,NA,122.9,84.17,0.04286,-2044000,0,0,0,0,1000
+hydromagnesite,Hydro-Mgs,Mg5(OH)2(CO3)4*4H2O,cr,HDNB78,NA,1978-05-05,CGL,cal,-1401687,-1557090,129.38,NA,208.8,141.46,0.06528,-2167000,0,0,0,0,1000
 iron,Fe,Fe,cr,RHF78.2,Kel60.2,1978-05-05,CGL,cal,0,0,6.52,NA,7.092,3.04,0.00758,60000,0,0,0,0,1033
 iron,Fe,Fe,cr2,RHF78.2,OBIGT.1,1978-05-05,CGL,cal,-618.237,-1768.418,2.662,NA,7.092,11.13,0,0,0,0,0,0,1183
 iron,Fe,Fe,cr3,RHF78.2,OBIGT.1,1978-05-05,CGL,cal,1293.526,1865.343,8.438,NA,7.092,5.8,0.00198,0,0,0,0,0,1673
-iron,Fe,Fe,cr4,RHF78.2,OBIGT.1,1978-05-05,CGL,cal,979.29,1252.891,7.438,NA,7.092,6.74,0.0016,0,0,0,0,0,1812
-malachite,Mal,Cu2(OH)2(CO3),cr,HDNB78,NA,1978-05-05,CGL,cal,-214204,-251900,44.5,NA,54.86,27.76,0.04378,-134000,0,0,0,0,-780
-metacinnabar,Met-Cin,HgS,cr,HDNB78,NA,1978-05-05,CGL,cal,-10437,-11800,21.2,NA,30.169,10.52,0.00363,0,0,0,0,0,-1000
+iron,Fe,Fe,cr4,RHF78.2,OBIGT.1,1978-05-05,CGL_Ttr,cal,979.29,1252.891,7.438,NA,7.092,6.74,0.0016,0,0,0,0,0,1812
+malachite,Mal,Cu2(OH)2(CO3),cr,HDNB78,NA,1978-05-05,CGL,cal,-214204,-251900,44.5,NA,54.86,27.76,0.04378,-134000,0,0,0,0,780
+metacinnabar,Met-Cin,HgS,cr,HDNB78,NA,1978-05-05,CGL,cal,-10437,-11800,21.2,NA,30.169,10.52,0.00363,0,0,0,0,0,1000
 nesquehonite,Nsh,MgCO3*3H2O,cr,HDNB78,RH72,2024-11-08,CGL,cal,-412035,-472576,46.76,56.808,74.79,-1574.804,3.899173,41732500,0,0,0,0,306.5
-nesquehonite,Nsh,MgCO3*3H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-412132.322,-479914.417,22.4732,NA,74.79,25.246,0.091289,422200,0,0,0,0,-340
+nesquehonite,Nsh,MgCO3*3H2O,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-412132.322,-479914.417,22.4732,NA,74.79,25.246,0.091289,422200,0,0,0,0,340
 nickel,Ni,Ni,cr,HDNB78,NA,1978-05-05,CGL,cal,0,0,7.14,NA,6.588,4.06,0.00704,0,0,0,0,0,633
-nickel,Ni,Ni,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,79.615,167.295,7.434,NA,6.588,6,0.0018,0,0,0,0,0,1725
-"potassium oxide",K-Ox,K2O,cr,HDNB78,NA,1978-05-05,CGL,cal,-77056,-86800,22.5,NA,40.38,18.51,0.00865,-88000,0,0,0,0,-1100
-pyrite,Py,FeS2,cr,HDNB78,RH95.7,1978-05-05,CGL,cal,-38293,-41000,12.65,NA,23.94,17.88,0.00132,-305000,0,0,0,0,1015
+nickel,Ni,Ni,cr2,HDNB78,OBIGT.1,1978-05-05,CGL_Ttr,cal,79.615,167.295,7.434,NA,6.588,6,0.0018,0,0,0,0,0,1725
+"potassium oxide",K-Ox,K2O,cr,HDNB78,NA,1978-05-05,CGL,cal,-77056,-86800,22.5,NA,40.38,18.51,0.00865,-88000,0,0,0,0,1100
+pyrite,Py,FeS2,cr,HDNB78,RH95.7,1978-05-05,CGL_Ttr,cal,-38293,-41000,12.65,NA,23.94,17.88,0.00132,-305000,0,0,0,0,1015
 pyrrhotite,Po,FeS,cr,HDNB78,NA,1978-05-05,CGL,cal,-24084,-24000,14.41,NA,18.2,5.19,0.0264,0,0,0,0,0,411
 pyrrhotite,Po,FeS,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-23968.732,-23751.534,14.8567,NA,18.2,17.4,0,0,0,0,0,0,598
-pyrrhotite,Po,FeS,cr3,HDNB78,OBIGT.1,1978-05-05,CGL,cal,-23535.388,-22392.08,17.9629,NA,18.2,12.2,0.00238,0,0,0,0,0,1468
-rhodochrosite,Rds,MnCO3,cr,HDNB78,NA,1978-05-05,CGL,cal,-195045,-212521,23.9,NA,31.075,21.99,0.0093,-469000,0,0,0,0,-700
+pyrrhotite,Po,FeS,cr3,HDNB78,OBIGT.1,1978-05-05,CGL_Ttr,cal,-23535.388,-22392.08,17.9629,NA,18.2,12.2,0.00238,0,0,0,0,0,1468
+rhodochrosite,Rds,MnCO3,cr,HDNB78,NA,1978-05-05,CGL,cal,-195045,-212521,23.9,NA,31.075,21.99,0.0093,-469000,0,0,0,0,700
 quicksilver,Hg,Hg,cr,HDNB78,NA,1978-05-05,CGL,cal,0,0,18.17,NA,14.822,6.44,0,19000,0,0,0,0,629
-quicksilver,Hg,Hg,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,7605.527,14659.869,41.8304,NA,14.822,4.97,0,0,0,0,0,0,-3000
-siderite,Sd,FeCO3,cr,HDNB78,Hel85,1978-05-05,CGL,cal,-162414,-179173,25.1,NA,29.378,11.63,0.0268,0,0,0,0,0,-885
-silver,Ag,Ag,cr,HDNB78,RH95.7,1978-05-05,CGL,cal,0,0,10.17,NA,10.272,5.09,0.00204,36000,0,0,0,0,1234.9
-smithsonite,Smt,ZnCO3,cr,HDNB78,NA,1978-05-05,CGL,cal,-174850,-194260,19.7,NA,28.275,9.3,0.033,0,0,0,0,0,-780
-"sodium oxide",Na-Ox,Na2O,cr,HDNB78,RH95.7,1978-05-05,CGL,cal,-89883,-99140,17.935,NA,25,18.25,0.00489,-289000,0,0,0,0,1193
-sphalerite,Sp,ZnS,cr,HDNB78,NA,1978-05-05,CGL,cal,-47947,-49000,14.019,NA,23.83,11.77,0.00126,-116000,0,0,0,0,1300
-strontianite,Str,SrCO3,cr,HDNB78,NA,1978-05-05,CGL,cal,-275470,-294600,23.2,NA,39.01,23.52,0.00632,-508000,0,0,0,0,1197
-sylvite,Sy,KCl,cr,HDNB78,NA,1978-05-05,CGL,cal,-97735,-104370,19.73,NA,37.524,9.89,0.0052,77000,0,0,0,0,1043
-tenorite,Tn,CuO,cr,HDNB78,NA,1978-05-05,CGL,cal,-30568,-37200,10.18,NA,12.22,11.53,0.00188,-176000,0,0,0,0,-1600
-wurtzite,Wur,ZnS,cr,HDNB78,NA,1978-05-05,CGL,cal,-44810,-45850,14.064,NA,23.846,11.82,0.00116,-104000,0,0,0,0,-1300
-berndtite,Brn,SnS2,cr,JH85,NA,1978-05-05,CGL,cal,-34750,-36700,20.9,NA,40.96,15.51,0.0042,0,0,0,0,0,-1000
-cassiterite,Cst,SnO2,cr,JH85,RH95.7,1978-05-05,CGL,cal,-124260,-138800,12.5,NA,21.55,17.246,0.0028026,-490010,0,0,0,0,1903
-romarchite,Sn-Ox,SnO,cr,JH85,NA,1978-05-05,CGL,cal,-61459,-68340,13.66,NA,20.895,9.55,0.0035,0,0,0,0,0,-1237
+quicksilver,Hg,Hg,cr2,HDNB78,OBIGT.1,1978-05-05,CGL,cal,7605.527,14659.869,41.8304,NA,14.822,4.97,0,0,0,0,0,0,3000
+siderite,Sd,FeCO3,cr,HDNB78,Hel85,1978-05-05,CGL,cal,-162414,-179173,25.1,NA,29.378,11.63,0.0268,0,0,0,0,0,885
+silver,Ag,Ag,cr,HDNB78,RH95.7,1978-05-05,CGL_Ttr,cal,0,0,10.17,NA,10.272,5.09,0.00204,36000,0,0,0,0,1234.9
+smithsonite,Smt,ZnCO3,cr,HDNB78,NA,1978-05-05,CGL,cal,-174850,-194260,19.7,NA,28.275,9.3,0.033,0,0,0,0,0,780
+"sodium oxide",Na-Ox,Na2O,cr,HDNB78,RH95.7,1978-05-05,CGL_Ttr,cal,-89883,-99140,17.935,NA,25,18.25,0.00489,-289000,0,0,0,0,1193
+sphalerite,Sp,ZnS,cr,HDNB78,NA,1978-05-05,CGL_Ttr,cal,-47947,-49000,14.019,NA,23.83,11.77,0.00126,-116000,0,0,0,0,1300
+strontianite,Str,SrCO3,cr,HDNB78,NA,1978-05-05,CGL_Ttr,cal,-275470,-294600,23.2,NA,39.01,23.52,0.00632,-508000,0,0,0,0,1197
+sylvite,Sy,KCl,cr,HDNB78,NA,1978-05-05,CGL_Ttr,cal,-97735,-104370,19.73,NA,37.524,9.89,0.0052,77000,0,0,0,0,1043
+tenorite,Tn,CuO,cr,HDNB78,NA,1978-05-05,CGL,cal,-30568,-37200,10.18,NA,12.22,11.53,0.00188,-176000,0,0,0,0,1600
+wurtzite,Wur,ZnS,cr,HDNB78,NA,1978-05-05,CGL,cal,-44810,-45850,14.064,NA,23.846,11.82,0.00116,-104000,0,0,0,0,1300
+berndtite,Brn,SnS2,cr,JH85,NA,1978-05-05,CGL,cal,-34750,-36700,20.9,NA,40.96,15.51,0.0042,0,0,0,0,0,1000
+cassiterite,Cst,SnO2,cr,JH85,RH95.7,1978-05-05,CGL_Ttr,cal,-124260,-138800,12.5,NA,21.55,17.246,0.0028026,-490010,0,0,0,0,1903
+romarchite,Sn-Ox,SnO,cr,JH85,NA,1978-05-05,CGL,cal,-61459,-68340,13.66,NA,20.895,9.55,0.0035,0,0,0,0,0,1237
 tin,Sn,Sn,cr,JH85,NA,1985-08-00,CGL,cal,0,0,12.24,NA,16.289,4.42,0.0063,0,0,0,0,0,505.06
-tin,Sn,Sn,cr2,JH85,OBIGT.1,1985-08-00,CGL,cal,679.802,1607.605,15.3519,NA,16.289,7.3,0,0,0,0,0,0,-3000
-uraninite,UO2,UO2,cr,SSB97.1,RH95.7,1994-09-08,CGL,cal,-246610,-259320,18.4,NA,24.638,15.0033,0.007586,-183867,0,0,0,0,3151
-ruthenium,Ru,Ru,cr,SS98a.1,NA,1992-04-14,CGL,cal,0,0,6.82,5.76,8.175,5,0.001696,22300,0,0,0,0,-1400
-rhodium,Rh,Rh,cr,SS98a.1,NA,1992-04-14,CGL,cal,0,0,7.53,5.92,8.281,5.73,0.001895,-33300,0,0,0,0,-1800
-palladium,Pd,Pd,cr,SS98a.1,NA,1992-04-14,CGL,cal,0,0,9.04,6.06,8.861,5.73,0.001418,-8500,0,0,0,0,-1800
-platinum,Pt,Pt,cr,SS98a.1,NA,1992-04-14,CGL,cal,0,0,9.95,6.18,9.09,5.831,0.001255,-1900,0,0,0,0,-2000
-RuO2,RuO2,RuO2,cr,SS98a.1,NA,1992-04-09,CGL,cal,-60490,-73420,12.5,13.46,19.05,16.7,0.0025,-355000,0,0,0,0,-1300
-Rh2O3,Rh2O3,Rh2O3,cr,SS98a.1,NA,1992-04-09,CGL,cal,-48300,-68300,21.53,24.86,31.37,20.74,0.0138,110,0,0,0,0,-1300
-PdO,PdO,PdO,cr,SS98a.1,NA,1992-04-09,CGL,cal,-14330,-20400,13.2,10.99,14.68,10.753,0.001844,-27300,0,0,0,0,-1143
-Pd(OH)2,Pd(OH)2,Pd(OH)2,cr,SS98a.1,NA,1992-04-09,CGL,cal,-72000,-92100,21.7,20.67,28.38,17.75,0.01008,-27300,0,0,0,0,-1000
-laurite,laur,RuS2,cr,SS98a.1,NA,1992-06-10,CGL,cal,-45030,-47680,13.2,15.85,25.56,17.012,0.001618,-146200,0,0,0,0,-1500
-Pd4S,Pd4S,Pd4S,cr,SS98a.1,NA,2015-08-15,CGL,cal,-16300,-16500,43.18,27.48,44.03,24,0.01166,0,0,0,0,0,-1000
-vysotskite,PdS,PdS,cr,SS98a.1,NA,1995-03-30,CGL,cal,-16000,-16900,13.5,10.37,20.65,9.97,0.00411,-73000,0,0,0,0,-1245
-PdS2,PdS2,PdS2,cr,SS98a.1,NA,1995-03-30,CGL,cal,-17700,-18700,21,15.75,34.3,16.39,0.00377,-157000,0,0,0,0,-1245
-cooperite,PtS,PtS,cr,SS98a.1,NA,1992-04-09,CGL,cal,-18600,-19900,13.16,10.37,22.15,9.97,0.00411,-73000,0,0,0,0,-1500
-PtS2,PtS2,PtS2,cr,SS98a.1,NA,1992-04-09,CGL,cal,-24200,-26400,17.85,15.75,32.746,16.39,0.00377,-157000,0,0,0,0,-1500
-Rh2O,Rh2O,Rh2O,cr,SS98a.1,NA,1992-04-09,CGL,cal,-19100,-22700,27.4,NA,0,15.59,0.00647,0,0,0,0,0,-1273
-zincite,Znc,ZnO,cr,SSWS97.1,RH95.7,1978-05-05,CGL,cal,-76596,-83762,10.43,NA,14.338,11.71,0.00122,-218000,0,0,0,0,2242
-litharge,NA,PbO,cr,SSWS97.1,SLOP98.1,1995-04-11,CGL,cal,-45220,-52540,15.85,NA,23.91,12.193,0.002455,-176560,0,0,0,0,-2000
+tin,Sn,Sn,cr2,JH85,OBIGT.1,1985-08-00,CGL,cal,679.802,1607.605,15.3519,NA,16.289,7.3,0,0,0,0,0,0,3000
+uraninite,UO2,UO2,cr,SSB97.1,RH95.7,1994-09-08,CGL_Ttr,cal,-246610,-259320,18.4,NA,24.638,15.0033,0.007586,-183867,0,0,0,0,3151
+ruthenium,Ru,Ru,cr,SS98a.1,NA,1992-04-14,CGL,cal,0,0,6.82,5.76,8.175,5,0.001696,22300,0,0,0,0,1400
+rhodium,Rh,Rh,cr,SS98a.1,NA,1992-04-14,CGL,cal,0,0,7.53,5.92,8.281,5.73,0.001895,-33300,0,0,0,0,1800
+palladium,Pd,Pd,cr,SS98a.1,NA,1992-04-14,CGL,cal,0,0,9.04,6.06,8.861,5.73,0.001418,-8500,0,0,0,0,1800
+platinum,Pt,Pt,cr,SS98a.1,NA,1992-04-14,CGL,cal,0,0,9.95,6.18,9.09,5.831,0.001255,-1900,0,0,0,0,2000
+RuO2,RuO2,RuO2,cr,SS98a.1,NA,1992-04-09,CGL,cal,-60490,-73420,12.5,13.46,19.05,16.7,0.0025,-355000,0,0,0,0,1300
+Rh2O3,Rh2O3,Rh2O3,cr,SS98a.1,NA,1992-04-09,CGL,cal,-48300,-68300,21.53,24.86,31.37,20.74,0.0138,110,0,0,0,0,1300
+PdO,PdO,PdO,cr,SS98a.1,NA,1992-04-09,CGL,cal,-14330,-20400,13.2,10.99,14.68,10.753,0.001844,-27300,0,0,0,0,1143
+Pd(OH)2,Pd(OH)2,Pd(OH)2,cr,SS98a.1,NA,1992-04-09,CGL,cal,-72000,-92100,21.7,20.67,28.38,17.75,0.01008,-27300,0,0,0,0,1000
+laurite,laur,RuS2,cr,SS98a.1,NA,1992-06-10,CGL,cal,-45030,-47680,13.2,15.85,25.56,17.012,0.001618,-146200,0,0,0,0,1500
+Pd4S,Pd4S,Pd4S,cr,SS98a.1,NA,2015-08-15,CGL,cal,-16300,-16500,43.18,27.48,44.03,24,0.01166,0,0,0,0,0,1000
+vysotskite,PdS,PdS,cr,SS98a.1,NA,1995-03-30,CGL,cal,-16000,-16900,13.5,10.37,20.65,9.97,0.00411,-73000,0,0,0,0,1245
+PdS2,PdS2,PdS2,cr,SS98a.1,NA,1995-03-30,CGL,cal,-17700,-18700,21,15.75,34.3,16.39,0.00377,-157000,0,0,0,0,1245
+cooperite,PtS,PtS,cr,SS98a.1,NA,1992-04-09,CGL,cal,-18600,-19900,13.16,10.37,22.15,9.97,0.00411,-73000,0,0,0,0,1500
+PtS2,PtS2,PtS2,cr,SS98a.1,NA,1992-04-09,CGL,cal,-24200,-26400,17.85,15.75,32.746,16.39,0.00377,-157000,0,0,0,0,1500
+Rh2O,Rh2O,Rh2O,cr,SS98a.1,NA,1992-04-09,CGL,cal,-19100,-22700,27.4,NA,0,15.59,0.00647,0,0,0,0,0,1273
+zincite,Znc,ZnO,cr,SSWS97.1,RH95.7,1978-05-05,CGL_Ttr,cal,-76596,-83762,10.43,NA,14.338,11.71,0.00122,-218000,0,0,0,0,2242
+litharge,NA,PbO,cr,SSWS97.1,SLOP98.1,1995-04-11,CGL,cal,-45220,-52540,15.85,NA,23.91,12.193,0.002455,-176560,0,0,0,0,2000
 sulfur,NA,S,cr,MS97.1,SLOP98.11,1998-06-12,CGL,cal,0,0,7.6,NA,15.61,3.58,0.00624,0,0,0,0,0,368.6
 sulfur,NA,S,cr2,MS97.1,SLOP98.11,1998-06-12,CGL,cal,12.847,46.975,7.714,NA,15.61,6.2,0,0,0,0,0,0,392
-sulfur,NA,S,cr3,MS97.1,SLOP98.11,1998-06-12,CGL,cal,62.041,144.535,7.877,NA,15.61,8.73,0,0,0,0,0,0,717.8
-molybdenite,NA,MoS2,cr,AS01.1,NA,1998-08-05,CGL,cal,-62847.9,-64961.8,14.96,NA,32.02,17.1357,0.00178,-220140,0,0,0,0,-1200
+sulfur,NA,S,cr3,MS97.1,SLOP98.11,1998-06-12,CGL_Ttr,cal,62.041,144.535,7.877,NA,15.61,8.73,0,0,0,0,0,0,717.8
+molybdenite,NA,MoS2,cr,AS01.1,NA,1998-08-05,CGL,cal,-62847.9,-64961.8,14.96,NA,32.02,17.1357,0.00178,-220140,0,0,0,0,1200
 selenium,NA,Se,cr,AS01.1,NA,1998-07-30,CGL,cal,0,0,10.103,NA,16.42,6.0814,0.0012414,-41426,0,0,0,0,494
-selenium,NA,Se,cr2,AS01.1,NA,1998-07-30,CGL,cal,443.913,753.636,11.142,NA,16.42,4.5124,0.003198,615760,0,0,0,0,957
-ice,"ice Ih",H2O,cr,MVT01,NA,2006-08-31,CGL,cal,-56546.6,-69968,10.701,10.04,19.228,0.319,0.032505,0,0,0,0,0,-1000
-ice,"ice II",H2O,cr2,MVT01,NA,2006-08-31,CGL,cal,-56299.5,-69967,9.875,10.051,15.301,0.179,0.033222,0,0,0,0,0,-1000
-ice,"ice III",H2O,cr3,MVT01,NA,2006-08-31,CGL,cal,-56432.8,-69554.7,11.704,7.434,16.484,32.398,-0.083652,0,0,0,0,0,-1000
-ice,"ice V",H2O,cr5,MVT01,NA,2006-08-31,CGL,cal,-56347.8,-69495,11.619,7.429,15.488,32.398,-0.083652,0,0,0,0,0,-1000
-ice,"ice VI",H2O,cr6,MVT01,NA,2006-08-31,CGL,cal,-56240,-69423.3,11.499,7.408,14.77,32.479,-0.08413,0,0,0,0,0,-1000
-ice,"ice VII",H2O,cr7,MVT01,NA,2006-08-31,CGL,cal,-55703.2,-68981.8,11.178,9.685,13.915,52.598,-0.143881,0,0,0,0,0,-1000
-ice,"ice VIII",H2O,cr8,MVT01,NA,2006-08-31,CGL,cal,-55684,-69241.4,10.244,9.685,13.914,52.598,-0.143881,0,0,0,0,0,-1000
-ice,"ice IX",H2O,cr9,MVT01,NA,2006-08-31,CGL,cal,-56312.9,-69719.9,10.748,7.434,16.474,32.398,-0.083652,0,0,0,0,0,-1000
-"hydronium jarosite",NA,(H3O)Fe3(SO4)2(OH)6,cr,MSB+04,NA,2009-04-13,CGL,cal,-771128.1,-901099.4,107.122,NA,NA,68.642,0.15012,-785400,0,0,0,0,-400
+selenium,NA,Se,cr2,AS01.1,NA,1998-07-30,CGL_Ttr,cal,443.913,753.636,11.142,NA,16.42,4.5124,0.003198,615760,0,0,0,0,957
+ice,"ice Ih",H2O,cr,MVT01,NA,2006-08-31,CGL,cal,-56546.6,-69968,10.701,10.04,19.228,0.319,0.032505,0,0,0,0,0,1000
+ice,"ice II",H2O,cr2,MVT01,NA,2006-08-31,CGL,cal,-56299.5,-69967,9.875,10.051,15.301,0.179,0.033222,0,0,0,0,0,1000
+ice,"ice III",H2O,cr3,MVT01,NA,2006-08-31,CGL,cal,-56432.8,-69554.7,11.704,7.434,16.484,32.398,-0.083652,0,0,0,0,0,1000
+ice,"ice V",H2O,cr5,MVT01,NA,2006-08-31,CGL,cal,-56347.8,-69495,11.619,7.429,15.488,32.398,-0.083652,0,0,0,0,0,1000
+ice,"ice VI",H2O,cr6,MVT01,NA,2006-08-31,CGL,cal,-56240,-69423.3,11.499,7.408,14.77,32.479,-0.08413,0,0,0,0,0,1000
+ice,"ice VII",H2O,cr7,MVT01,NA,2006-08-31,CGL,cal,-55703.2,-68981.8,11.178,9.685,13.915,52.598,-0.143881,0,0,0,0,0,1000
+ice,"ice VIII",H2O,cr8,MVT01,NA,2006-08-31,CGL,cal,-55684,-69241.4,10.244,9.685,13.914,52.598,-0.143881,0,0,0,0,0,1000
+ice,"ice IX",H2O,cr9,MVT01,NA,2006-08-31,CGL,cal,-56312.9,-69719.9,10.748,7.434,16.474,32.398,-0.083652,0,0,0,0,0,1000
+"hydronium jarosite",NA,(H3O)Fe3(SO4)2(OH)6,cr,MSB+04,NA,2009-04-13,CGL,cal,-771128.1,-901099.4,107.122,NA,NA,68.642,0.15012,-785400,0,0,0,0,400
 coquimbite,NA,Fe1.47Al0.53(SO4)3(H2O)9.65,cr,MNM+06,NA,2009-04-13,CGL,cal,-1158126.2,-1371510.5,152.557,NA,265.32,0,0,0,0,0,0,0,NA
 ferricopiapite,NA,Fe4.78(SO4)6(OH)2.34(H2O)20.71,cr,MNM+06,NA,2009-04-13,CGL,cal,-2411520.1,-2878848,346.367,NA,574.84,0,0,0,0,0,0,0,NA
 rhomboclase,NA,(H3O)1.34Fe(SO4)2.17(H2O)3.06,cr,MNM+06,NA,2009-04-13,CGL,cal,-642447.4,-765081.3,90.846,NA,145.24,0,0,0,0,0,0,0,NA
-goethite,NA,FeOOH,cr,MGN03,MLS+03,2009-04-13,CGL,cal,-117065,-134010.5,14.269,17.77,20.881,0.298,0.055736,75000,0,0,0,0,-375
-lepidocrocite,NA,FeOOH,cr,MGN03,MLS+03,2009-04-13,CGL,cal,-114746.7,-131309.8,15.559,16.52,22.395,14.283,0.014465,-184700,0,0,0,0,-390
-maghemite,NA,Fe2O3,cr,MGN03,MLS+03,2009-04-13,CGL,cal,-173972.3,-193140.5,22.228,25.02,32.779,25.526,0.015557,-450800,0,0,0,0,-760
-kieserite,NA,MgSO4.H2O,cr,GM09,NA,2015-11-24,CGL,cal,-343670,-385160,30.11,NA,NA,24.65,0.00041,-429000,0,0,0,0,-400
-starkeyite,NA,MgSO4*4H2O,cr,GM09,NA,2015-11-24,CGL,cal,-514770,-596580,62.12,NA,NA,0,0,0,0,0,0,0,-400
-hexahydrite,NA,MgSO4*6H2O,cr,GM09,NA,2015-11-24,CGL,cal,-629130,-737880,83.29,NA,NA,48.56,0.0016,-1068000,0,0,0,0,-400
-epsomite,NA,MgSO4*7H2O,cr,GM09,NA,2015-11-24,CGL,cal,-686190,-809920,88.74,NA,NA,52.29,0.00178,-1167000,0,0,0,0,-400
+goethite,NA,FeOOH,cr,MGN03,MLS+03,2009-04-13,CGL,cal,-117065,-134010.5,14.269,17.77,20.881,0.298,0.055736,75000,0,0,0,0,375
+lepidocrocite,NA,FeOOH,cr,MGN03,MLS+03,2009-04-13,CGL,cal,-114746.7,-131309.8,15.559,16.52,22.395,14.283,0.014465,-184700,0,0,0,0,390
+maghemite,NA,Fe2O3,cr,MGN03,MLS+03,2009-04-13,CGL,cal,-173972.3,-193140.5,22.228,25.02,32.779,25.526,0.015557,-450800,0,0,0,0,760
+kieserite,NA,MgSO4.H2O,cr,GM09,NA,2015-11-24,CGL,cal,-343670,-385160,30.11,NA,NA,24.65,0.00041,-429000,0,0,0,0,400
+starkeyite,NA,MgSO4*4H2O,cr,GM09,NA,2015-11-24,CGL,cal,-514770,-596580,62.12,NA,NA,0,0,0,0,0,0,0,400
+hexahydrite,NA,MgSO4*6H2O,cr,GM09,NA,2015-11-24,CGL,cal,-629130,-737880,83.29,NA,NA,48.56,0.0016,-1068000,0,0,0,0,400
+epsomite,NA,MgSO4*7H2O,cr,GM09,NA,2015-11-24,CGL,cal,-686190,-809920,88.74,NA,NA,52.29,0.00178,-1167000,0,0,0,0,400
 natroalunite,NA,NaAl3(SO4)2(OH)6,cr,SAJ00,NA,2009-04-13,CGL,cal,-1104780.1,-1226570.3,76.74,NA,NA,153.322,-0.001881,-5595600,0,0,0,0,NA
 jarosite,NA,KFe3(SO4)2(OH)6,cr,SAJ00,NA,2009-04-13,CGL,cal,-791061.2,-887930.2,92.949,NA,NA,147.44,0.023599,-4770600,0,0,0,0,NA
 natrojarosite,NA,NaFe3(SO4)2(OH)6,cr,SAJ00,NA,2009-04-13,CGL,cal,-778370,-877892,91.396,NA,NA,147.321,0.0218,-4870000,0,0,0,0,NA
 melanterite,NA,FeSO4*7H2O,cr,PK95,NA,2009-04-13,CGL,cal,-599366.6,-720028.7,97.801,NA,NA,0,0,0,0,0,0,0,NA
-gypsum,NA,CaSO4*2H2O,cr,RH95,Kel60.3,2015-11-22,CGL,cal,-429493,-483509,46.32,NA,74.69,21.84,0.076,0,0,0,0,0,-400
+gypsum,NA,CaSO4*2H2O,cr,RH95,Kel60.3,2015-11-22,CGL,cal,-429493,-483509,46.32,NA,74.69,21.84,0.076,0,0,0,0,0,400
 MgSO4,NA,MgSO4,cr,WEP+82.1,NA,2015-11-24,CGL,cal,-279780,-307100,21.89,NA,NA,23.06,0,0,0,0,0,0,NA
 "arsenic,alpha",NA,As,cr,NA03,ZZL+16.1,2017-10-16,CGL,J,0,0,35.63,24.43,12.96,NA,NA,NA,NA,NA,NA,NA,NA
 arsenolite,NA,As2O3,cr,NA03,NA,2017-10-16,CGL,J,-576340,-657270,107.38,96.88,NA,NA,NA,NA,NA,NA,NA,NA,NA
@@ -132,31 +132,31 @@ scorodite,NA,FeAsO4*2H2O,cr,LMR06,ZZL+16,2017-10-16,CGL,J,-1287080,NA,NA,NA,NA,N
 boehmite,NA,AlO(OH),cr,HRA91,ZZL+16.2,2017-10-17,CGL,J,-918400,-996400,37.19,54.24,19.535,169.4,-0.0172,291310,-1955.6,0,0,0,NA
 gibbsite,NA,Al(OH)3,cr,RHF78.3,ZZL+16.2,2017-10-17,CGL,J,-1154889,-1293128,68.44,91.7,NA,92.8,0.189438,133870,-1034.3,0,0,0,NA
 dawsonite,NA,NaAlCO3(OH)2,cr,ZZL+16.3,RH95.2,2019-04-16,CGL,J,-1782300,-1939100,137.7,142.6,59.3,34.41,0.3347,746400,0,0,0,0,NA
-scheelite,NA,CaWO4,cr,WS00,LXW21.1,2021-09-27,CGL,J,-1538361,-1645150,126.4,113.32,47.05,232.15,-0.0429,160000,-1912.3,2.75E-05,0,0,-1000
-ferberite,NA,FeWO4,cr,WS00,Pol90,2019-09-10,CGL,J,-1085200,NA,131.8,115.73,40.38,68.87,0.1883,0,0,-9.08E-05,0,0,-1000
-arsenopyrite,NA,FeAsS,cr,PPB+08,NA,2020-07-27,CGL,J,-136450,-144360,68.5,68.44,26.27,75.51,0.00478,-754300,0,0,0,0,-900
-loellingite,NA,FeAs2,cr,PPB+08,NA,2020-07-27,CGL,J,-80230,-85770,80.1,70.83,27.44,76.69,0.0031,-603000,0,0,0,0,-1300
-westerveldite,NA,FeAs,cr,PPB+08,NA,2020-07-27,CGL,J,-43360,-43510,62.5,50.36,16.64,27.95,0.0465,760000,0,0,0,0,-1250
-manganosite,Mng,MnO,cr,RH95,NA,2020-08-15,CGL,J,-362900,-385200,59.71,44.1,13.22,60.28,0.00351,0,-297.5,0,0,0,2054
-pyrolusite,NA,MnO2,cr,RH95,NA,2020-08-15,CGL,J,-465000,-520000,52.8,54.76,16.61,290.4,-0.1442,2012000,-3787,4.541E-05,0,0,-850
-bixbyite,NA,Mn2O3,cr,RH95,NA,2020-08-15,CGL,J,-882100,-959000,113.7,101.81,31.37,162.4,0.01211,1046000,-1317,3.462E-06,0,0,-1400
-hausmannite,NA,Mn3O4,cr,RH95,NA,2020-08-15,CGL,J,-1282500,-1384500,164.1,142.02,46.95,-7.432,0.09487,-6712000,3396,0,0,0,-1400
-manganese,NA,Mn,cr,RH95,NA,2020-08-15,CGL,J,0,0,32.01,26.19,7.354,0,0.041345,-272170,313.29,-1.3745E-05,0,0,-980
-Mn(OH)2,NA,Mn(OH)2,cr,WEP+82.1,SUF+98,2020-08-15,CGL,J,-615000,-695400,99.2,114.7,NA,139.61,-0.08525,0,0,0,0,0,-700
-huebnerite,NA,MnWO4,cr,RH95,LX20,2020-09-10,CGL,J,-1235400,-1337600,132.5,NA,41.89,155.68,0.0915,53000,-1170,-5.31E-05,0,0,-1000
-cobalt,NA,Co,cr,RH95,NA,2020-10-06,CGL,J,0,0,30.04,24.81,6.67,0,0.041844,-156460,268.75,-1.6498E-05,0,0,-700
-wustite,NA,Fe0.947O,cr,RH95,NA,2020-11-10,CGL,J,-244900,-266300,56.6,48.13,12.04,-19.3,0.03017,-2533000,1501,0,0,0,1652
-willemite,NA,Zn2SiO4,cr,RH95,BKK77,2021-03-22,CGL,J,-1523100,-1636700,131.4,123.3,52.42,144.892,0.036945,-3029200,0,0,0,0,-1785
-guite,"tricobalt tetroxide",Co3O4,cr,RH95,NA,2022-06-21,CGL,J,-802200,-918800,109.3,123.39,39.77,131.6,0.06602,-2480000,0,0,0,0,-1000
-"cobalt monoxide",NA,CoO,cr,RH95,NA,2022-06-21,CGL,J,-214100,-237900,52.8,43.34,11.64,-30.47,0.02946,-4166000,1932,0,0,0,2078
-zinc,NA,Zn,cr,RH95,NA,2022-07-15,CGL,J,0,0,41.63,25.39,9.162,29.09,-0.003507,0,-63.66,1.161E-05,0,0,692.7
-Co-pentlandite,NA,Co9S8,cr,PMW87,WV22,2023-02-10,CGL,J,-816330,-850930,410.752,43.32,149.33,39.5,0.0271,-379000,0,0,0,0,-1107
-linnaeite,"tricobalt tetrasulfide",Co3S4,cr,PMW87,WV22,2024-02-05,CGL,J,-346347,-358990,175.937,162.63,63.12,153,0.0825,-1340000,0,0,0,0,-937
-cattierite,"cobalt disulfide",CoS2,cr,PMW87,WV22,2024-02-05,CGL,J,-147365,-153140,74.793,68.26,25.52,65.82,0.0303,-587000,0,0,0,0,-1223
+scheelite,NA,CaWO4,cr,WS00,LXW21.1,2021-09-27,CGL,J,-1538361,-1645150,126.4,113.32,47.05,232.15,-0.0429,160000,-1912.3,2.75E-05,0,0,1000
+ferberite,NA,FeWO4,cr,WS00,Pol90,2019-09-10,CGL,J,-1085200,NA,131.8,115.73,40.38,68.87,0.1883,0,0,-9.08E-05,0,0,1000
+arsenopyrite,NA,FeAsS,cr,PPB+08,NA,2020-07-27,CGL,J,-136450,-144360,68.5,68.44,26.27,75.51,0.00478,-754300,0,0,0,0,900
+loellingite,NA,FeAs2,cr,PPB+08,NA,2020-07-27,CGL,J,-80230,-85770,80.1,70.83,27.44,76.69,0.0031,-603000,0,0,0,0,1300
+westerveldite,NA,FeAs,cr,PPB+08,NA,2020-07-27,CGL,J,-43360,-43510,62.5,50.36,16.64,27.95,0.0465,760000,0,0,0,0,1250
+manganosite,Mng,MnO,cr,RH95,NA,2020-08-15,CGL_Ttr,J,-362900,-385200,59.71,44.1,13.22,60.28,0.00351,0,-297.5,0,0,0,2054
+pyrolusite,NA,MnO2,cr,RH95,NA,2020-08-15,CGL,J,-465000,-520000,52.8,54.76,16.61,290.4,-0.1442,2012000,-3787,4.541E-05,0,0,850
+bixbyite,NA,Mn2O3,cr,RH95,NA,2020-08-15,CGL,J,-882100,-959000,113.7,101.81,31.37,162.4,0.01211,1046000,-1317,3.462E-06,0,0,1400
+hausmannite,NA,Mn3O4,cr,RH95,NA,2020-08-15,CGL,J,-1282500,-1384500,164.1,142.02,46.95,-7.432,0.09487,-6712000,3396,0,0,0,1400
+manganese,NA,Mn,cr,RH95,NA,2020-08-15,CGL,J,0,0,32.01,26.19,7.354,0,0.041345,-272170,313.29,-1.3745E-05,0,0,980
+Mn(OH)2,NA,Mn(OH)2,cr,WEP+82.1,SUF+98,2020-08-15,CGL,J,-615000,-695400,99.2,114.7,NA,139.61,-0.08525,0,0,0,0,0,700
+huebnerite,NA,MnWO4,cr,RH95,LX20,2020-09-10,CGL,J,-1235400,-1337600,132.5,NA,41.89,155.68,0.0915,53000,-1170,-5.31E-05,0,0,1000
+cobalt,NA,Co,cr,RH95,NA,2020-10-06,CGL,J,0,0,30.04,24.81,6.67,0,0.041844,-156460,268.75,-1.6498E-05,0,0,700
+wustite,NA,Fe0.947O,cr,RH95,NA,2020-11-10,CGL_Ttr,J,-244900,-266300,56.6,48.13,12.04,-19.3,0.03017,-2533000,1501,0,0,0,1652
+willemite,NA,Zn2SiO4,cr,RH95,BKK77,2021-03-22,CGL,J,-1523100,-1636700,131.4,123.3,52.42,144.892,0.036945,-3029200,0,0,0,0,1785
+guite,"tricobalt tetroxide",Co3O4,cr,RH95,NA,2022-06-21,CGL,J,-802200,-918800,109.3,123.39,39.77,131.6,0.06602,-2480000,0,0,0,0,1000
+"cobalt monoxide",NA,CoO,cr,RH95,NA,2022-06-21,CGL_Ttr,J,-214100,-237900,52.8,43.34,11.64,-30.47,0.02946,-4166000,1932,0,0,0,2078
+zinc,NA,Zn,cr,RH95,NA,2022-07-15,CGL_Ttr,J,0,0,41.63,25.39,9.162,29.09,-0.003507,0,-63.66,1.161E-05,0,0,692.7
+Co-pentlandite,NA,Co9S8,cr,PMW87,WV22,2023-02-10,CGL,J,-816330,-850930,410.752,43.32,149.33,39.5,0.0271,-379000,0,0,0,0,1107
+linnaeite,"tricobalt tetrasulfide",Co3S4,cr,PMW87,WV22,2024-02-05,CGL,J,-346347,-358990,175.937,162.63,63.12,153,0.0825,-1340000,0,0,0,0,937
+cattierite,"cobalt disulfide",CoS2,cr,PMW87,WV22,2024-02-05,CGL,J,-147365,-153140,74.793,68.26,25.52,65.82,0.0303,-587000,0,0,0,0,1223
 carrollite,NA,Cu0.92Co2.07S4,cr,HDR+24,NA,2024-02-05,CGL,J,-331140,-344460,176.33,158.48,63.91,197.951,-0.0298,-2687000,0,0,0,0,377
-carrollite,NA,Cu0.92Co2.07S4,cr2,HDR+24,NA,2024-02-05,CGL,J,-331157,-345026,174.49,NA,63.91,234.11,-0.18038,0,0,0,0,0,650
-rutherfordine,Rfd,UO2CO3,cr,NEA20,NA,2023-08-07,CGL,J,-1564701,-1691302,144.2,120.1,0,122.8563,0.04468312,-2706665,0,0,0,0,1273
-beta-UO2(OH)2,Sho,UO2(OH)2,cr,NEA20,NA,2023-08-07,CGL,J,-1398683,-1533800,138,141,0,41.8,0.2,3530000,0,0,0,0,1273
-Na2U2O7,Na2U2O7,Na2U2O7,cr,NEA20,NA,2023-08-07,CGL,J,-3011454,-3203800,275.9,227.3,0,262.83,0.014653,-3549000,0,0,0,0,1273
-chromite,Chr,FeCr2O4,cr,RH95,NA,2024-05-23,CGL,J,-1344500,-1445500,146,133.58,44.01,301.8,-0.04157,487700,-2803,1.147E-05,0,0,-1800
-cerianite,Cei,CeO2,cr,RH95,NA,2024-05-23,CGL,J,-1024600,-1088700,62.3,61.63,23.85,80.29,0.005699,-729400,-209.9,0,0,0,-1800
+carrollite,NA,Cu0.92Co2.07S4,cr2,HDR+24,NA,2024-02-05,CGL_Ttr,J,-331157,-345026,174.49,NA,63.91,234.11,-0.18038,0,0,0,0,0,650
+rutherfordine,Rfd,UO2CO3,cr,NEA20,NA,2023-08-07,CGL_Ttr,J,-1564701,-1691302,144.2,120.1,0,122.8563,0.04468312,-2706665,0,0,0,0,1273
+beta-UO2(OH)2,Sho,UO2(OH)2,cr,NEA20,NA,2023-08-07,CGL_Ttr,J,-1398683,-1533800,138,141,0,41.8,0.2,3530000,0,0,0,0,1273
+Na2U2O7,Na2U2O7,Na2U2O7,cr,NEA20,NA,2023-08-07,CGL_Ttr,J,-3011454,-3203800,275.9,227.3,0,262.83,0.014653,-3549000,0,0,0,0,1273
+chromite,Chr,FeCr2O4,cr,RH95,NA,2024-05-23,CGL,J,-1344500,-1445500,146,133.58,44.01,301.8,-0.04157,487700,-2803,1.147E-05,0,0,1800
+cerianite,Cei,CeO2,cr,RH95,NA,2024-05-23,CGL,J,-1024600,-1088700,62.3,61.63,23.85,80.29,0.005699,-729400,-209.9,0,0,0,1800
diff --git a/inst/extdata/OBIGT/inorganic_gas.csv b/inst/extdata/OBIGT/inorganic_gas.csv
index 090e371..2c1a79c 100644
--- a/inst/extdata/OBIGT/inorganic_gas.csv
+++ b/inst/extdata/OBIGT/inorganic_gas.csv
@@ -1,20 +1,20 @@
 name,abbrv,formula,state,ref1,ref2,date,model,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
-argon,Ar,Ar,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,37.008,NA,0,4.968,0,0,0,0,0,0,-8000
-"carbon dioxide",CO2,CO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-94254,-94051,51.085,NA,0,10.57,0.0021,-206000,0,0,0,0,-2500
-hydrogen,H2,H2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,31.234,NA,0,6.52,0.00078,12000,0,0,0,0,-3000
-"hydrogen sulfide",H2S,H2S,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-8021,-4931,49.185,NA,0,7.81,0.00296,-46000,0,0,0,0,-2300
-helium,He,He,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,30.151,NA,0,4.968,0,0,0,0,0,0,-8000
-krypton,Kr,Kr,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,39.217,NA,0,4.968,0,0,0,0,0,0,-8000
-nitrogen,N2,N2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,45.796,NA,0,6.83,0.0009,-12000,0,0,0,0,-3000
-neon,Ne,Ne,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,34.973,NA,0,4.968,0,0,0,0,0,0,-8000
-ammonia,NH3,NH3,gas,WEP+82,Kel60,1989-07-26,CGL,cal,-3932,-11021,46,NA,0,7.11,0.006,-37000,0,0,0,0,-1800
-oxygen,O2,O2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,49.029,NA,0,7.16,0.001,-40000,0,0,0,0,-3000
-radon,Rn,Rn,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,42.12,NA,0,4.968,0,0,0,0,0,0,-3000
-sulfur,S2,S2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,18953,30681,54.54,NA,0,8.72,0.00016,-90000,0,0,0,0,-3000
-"sulfur dioxide",SO2,SO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-71748,-70944,59.33,NA,0,11.04,0.00188,-184000,0,0,0,0,-2000
-xenon,Xe,Xe,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,40.555,NA,0,4.968,0,0,0,0,0,0,-8000
-steam,H2O,H2O,gas,Joh92,NA,1990-03-24,CGL,cal,-54524.8,-57935.1,44.763,NA,0,12.6647,-0.0104041,1307.8,0,0,0,0,-2523.15
-"nitric oxide",NA,NO,gas,WEP+82,AS01,2007-06-17,CGL,cal,20690,21570,50.373,7.12,0,6.2954,0.0018362,24880,0,0,0,0,-1000
-"nitrous oxide",NA,N2O,gas,WEP+82,AS01,2007-06-17,CGL,cal,24903,19610,52.545,9.2,0,9.8334,0.0035123,-149160,0,0,0,0,-1000
-"hydrogen chloride",NA,HCl,gas,RH95.1,NA,2019-02-20,CGL,cal,-22777.2,-22060.2,44.67,6.96,0,4.1539,0.0027844,-1815.7,35.3011,-4.904E-07,0,0,-2500
-"hydrogen fluoride",NA,HF,gas,RH95.1,NA,2019-02-21,CGL,cal,-65822.2,-65320.3,41.534,6.965,0,1.636,0.0031095,-98180,95.7696,-4.567E-07,0,0,-2500
+argon,Ar,Ar,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,37.008,NA,0,4.968,0,0,0,0,0,0,8000
+"carbon dioxide",CO2,CO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-94254,-94051,51.085,NA,0,10.57,0.0021,-206000,0,0,0,0,2500
+hydrogen,H2,H2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,31.234,NA,0,6.52,0.00078,12000,0,0,0,0,3000
+"hydrogen sulfide",H2S,H2S,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-8021,-4931,49.185,NA,0,7.81,0.00296,-46000,0,0,0,0,2300
+helium,He,He,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,30.151,NA,0,4.968,0,0,0,0,0,0,8000
+krypton,Kr,Kr,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,39.217,NA,0,4.968,0,0,0,0,0,0,8000
+nitrogen,N2,N2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,45.796,NA,0,6.83,0.0009,-12000,0,0,0,0,3000
+neon,Ne,Ne,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,34.973,NA,0,4.968,0,0,0,0,0,0,8000
+ammonia,NH3,NH3,gas,WEP+82,Kel60,1989-07-26,CGL,cal,-3932,-11021,46,NA,0,7.11,0.006,-37000,0,0,0,0,1800
+oxygen,O2,O2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,49.029,NA,0,7.16,0.001,-40000,0,0,0,0,3000
+radon,Rn,Rn,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,42.12,NA,0,4.968,0,0,0,0,0,0,3000
+sulfur,S2,S2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,18953,30681,54.54,NA,0,8.72,0.00016,-90000,0,0,0,0,3000
+"sulfur dioxide",SO2,SO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-71748,-70944,59.33,NA,0,11.04,0.00188,-184000,0,0,0,0,2000
+xenon,Xe,Xe,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,40.555,NA,0,4.968,0,0,0,0,0,0,8000
+steam,H2O,H2O,gas,Joh92,NA,1990-03-24,CGL,cal,-54524.8,-57935.1,44.763,NA,0,12.6647,-0.0104041,1307.8,0,0,0,0,2523.15
+"nitric oxide",NA,NO,gas,WEP+82,AS01,2007-06-17,CGL,cal,20690,21570,50.373,7.12,0,6.2954,0.0018362,24880,0,0,0,0,1000
+"nitrous oxide",NA,N2O,gas,WEP+82,AS01,2007-06-17,CGL,cal,24903,19610,52.545,9.2,0,9.8334,0.0035123,-149160,0,0,0,0,1000
+"hydrogen chloride",NA,HCl,gas,RH95.1,NA,2019-02-20,CGL,cal,-22777.2,-22060.2,44.67,6.96,0,4.1539,0.0027844,-1815.7,35.3011,-4.904E-07,0,0,2500
+"hydrogen fluoride",NA,HF,gas,RH95.1,NA,2019-02-21,CGL,cal,-65822.2,-65320.3,41.534,6.965,0,1.636,0.0031095,-98180,95.7696,-4.567E-07,0,0,2500
diff --git a/inst/extdata/OBIGT/organic_cr.csv b/inst/extdata/OBIGT/organic_cr.csv
index 4c1818c..2bf46c9 100644
--- a/inst/extdata/OBIGT/organic_cr.csv
+++ b/inst/extdata/OBIGT/organic_cr.csv
@@ -4,135 +4,135 @@ plantes,PL,C34H54O25N,cr,TSD97,NA,2006-10-31,CGL,cal,-3419930,NA,NA,NA,NA,0,0,0,
 "acide fulvique",AF,C30H40O24N,cr,TSD97,NA,2006-10-31,CGL,cal,-2901050,NA,NA,NA,NA,0,0,0,0,0,0,0,NA
 "acide humique",AH,C20H24O12N,cr,TSD97,NA,2006-10-31,CGL,cal,-1775100,NA,NA,NA,NA,0,0,0,0,0,0,0,NA
 humine,HU,C72H90O36N,cr,TSD97,NA,2006-10-31,CGL,cal,-6542300,NA,NA,NA,NA,0,0,0,0,0,0,0,NA
-pentane,NA,C5H12,cr,HOKR98,NA,2006-08-30,CGL,cal,764,-43806,44.77,45.57,79.4,16.28,0.1158,-466000,0,0,0,0,143.42
-hexane,NA,C6H14,cr,HOKR98,NA,2006-08-30,CGL,cal,1904,-51277,48.49,49.35,93.4,5.8,0.1568,-285000,0,0,0,0,177.83
-heptane,NA,C7H16,cr,HOKR98,NA,2006-08-30,CGL,cal,2839,-57715,56.37,56.25,110.2,3.4,0.185,-205000,0,0,0,0,182.57
-octane,NA,C8H18,cr,HOKR98,NA,2006-08-30,CGL,cal,3951,-65295,59.82,60.03,123.6,-7.08,0.226,-24000,0,0,0,0,216.39
-nonane,NA,C9H20,cr,HOKR98,NA,2006-08-30,CGL,cal,4914,-71624,67.97,66.94,141.1,-9.48,0.2542,56000,0,0,0,0,219.66
-decane,NA,C10H22,cr,HOKR98,NA,2006-08-30,CGL,cal,5999,-79311,71.15,70.72,153.8,-19.96,0.2952,237000,0,0,0,0,243.31
-undecane,NA,C11H24,cr,HOKR98,NA,2006-08-30,CGL,cal,6989,-85553,79.57,77.62,171.9,-22.36,0.3234,317000,0,0,0,0,247.57
-dodecane,NA,C12H26,cr,HOKR98,NA,2006-08-30,CGL,cal,8043,-93328,82.49,81.4,184,-32.84,0.3644,498000,0,0,0,0,263.57
-tridecane,NA,C13H28,cr,HOKR98,NA,2006-08-30,CGL,cal,9064,-99442,91.17,88.31,202.7,-35.24,0.3926,578000,0,0,0,0,267.76
-tetradecane,NA,C14H30,cr,HOKR98,NA,2006-08-30,CGL,cal,10090,-107345,93.82,92.09,214.2,-45.72,0.4336,759000,0,0,0,0,279.01
-pentadecane,NA,C15H32,cr,HOKR98,NA,2006-08-30,CGL,cal,11136,-113351,102.78,99,233.6,-48.12,0.4618,838000,0,0,0,0,283.07
-hexadecane,NA,C16H34,cr,HOKR98,NA,2006-08-30,CGL,cal,12138,-121362,105.15,102.78,244.4,-58.6,0.5028,1019000,0,0,0,0,291.31
-heptadecane,NA,C17H36,cr,HOKR98,NA,2006-08-30,CGL,cal,13210,-127260,114.38,109.68,264.4,-61,0.531,1099000,0,0,0,0,295.13
-octadecane,NA,C18H38,cr,HOKR98,NA,2006-08-30,CGL,cal,14185,-135379,116.48,116.09,274.6,-71.48,0.572,1280000,0,0,0,0,301.31
-nonadecane,NA,C19H40,cr,HOKR98,NA,2006-08-30,CGL,cal,15285,-141169,125.98,133.69,295.2,-73.88,0.6002,1360000,0,0,0,0,305.04
-eicosane,NA,C20H42,cr,HOKR98,NA,2006-08-30,CGL,cal,16232,-149396,127.81,126.94,304.9,-84.36,0.6412,1541000,0,0,0,0,309.58
-heneicosane,NA,C21H44,cr,HOKR98,NA,2006-08-30,CGL,cal,17360,-155078,137.58,139.67,326.1,-86.76,0.6694,1621000,0,0,0,0,313.7
-docosane,NA,C22H46,cr,HOKR98,NA,2006-08-30,CGL,cal,18277,-163413,139.15,137.47,335.1,-97.24,0.7104,1802000,0,0,0,0,317.6
-tricosane,NA,C23H48,cr,HOKR98,NA,2006-08-30,CGL,cal,19434,-168987,149.18,146.97,356.9,-99.64,0.7386,1882000,0,0,0,0,320.8
-tetracosane,NA,C24H50,cr,HOKR98,NA,2006-08-30,CGL,cal,20324,-177430,150.48,147.55,365.3,-110.12,0.7796,2063000,0,0,0,0,324.1
-pentacosane,NA,C25H52,cr,HOKR98,NA,2006-08-30,CGL,cal,21507,-182896,160.79,155.35,387.8,-112.52,0.8078,2142000,0,0,0,0,326.9
-hexacosane,NA,C26H54,cr,HOKR98,NA,2006-08-30,CGL,cal,22371,-191447,161.81,157.49,395.5,-123,0.8488,2323000,0,0,0,0,329.6
-heptacosane,NA,C27H56,cr,HOKR98,NA,2006-08-30,CGL,cal,23582,-196805,172.39,164.34,418.6,-125.4,0.877,2403000,0,0,0,0,332.2
-octacosane,NA,C28H58,cr,HOKR98,NA,2006-08-30,CGL,cal,24419,-205464,173.14,167.31,425.7,-135.88,0.918,2584000,0,0,0,0,334.6
-nonacosane,NA,C29H60,cr,HOKR98,NA,2006-08-30,CGL,cal,25656,-210714,183.99,174.02,449.4,-138.28,0.9462,2664000,0,0,0,0,336.9
-triacontane,NA,C30H62,cr,HOKR98,NA,2006-08-30,CGL,cal,26466,-219481,184.47,177.58,455.9,-148.76,0.9872,2845000,0,0,0,0,339
-hentriacontane,NA,C31H64,cr,HOKR98,NA,2006-08-30,CGL,cal,27731,-224623,195.59,184.48,480.3,-151.16,1.0154,2925000,0,0,0,0,341.1
-dotriacontane,NA,C32H66,cr,HOKR98,NA,2006-08-30,CGL,cal,28510,-233498,195.81,188.26,486.1,-161.64,1.0564,3106000,0,0,0,0,342.9
-tritriacontane,NA,C33H68,cr,HOKR98,NA,2006-08-30,CGL,cal,29806,-238532,207.19,195.17,511.1,-164.04,1.0846,3186000,0,0,0,0,344.6
-tetratriacontane,NA,C34H70,cr,HOKR98,NA,2006-08-30,CGL,cal,30558,-247515,207.14,198.95,516.4,-174.52,1.1256,3367000,0,0,0,0,346.3
-pentatriacontane,NA,C35H72,cr,HOKR98,NA,2006-08-30,CGL,cal,31878,-252441,218.8,205.85,541.9,-176.92,1.1538,3446000,0,0,0,0,347.9
-hexatriacontane,NA,C36H74,cr,HOKR98,NA,2006-08-30,CGL,cal,32605,-261532,218.47,209.63,546.6,-187.4,1.1948,3627000,0,0,0,0,349.4
-heptatriacontane,NA,C37H76,cr,HOKR98,NA,2006-08-30,CGL,cal,33960,-266350,230.4,216.54,572.8,-189.8,1.223,3707000,0,0,0,0,350.9
-octatriacontane,NA,C38H78,cr,HOKR98,NA,2006-08-30,CGL,cal,34652,-275549,229.8,220.32,576.8,-200.28,1.264,3888000,0,0,0,0,352.2
-nonatriacontane,NA,C39H80,cr,HOKR98,NA,2006-08-30,CGL,cal,36027,-280259,242,227.23,603.6,-202.68,1.2922,3968000,0,0,0,0,353.5
-tetracontane,NA,C40H82,cr,HOKR98,NA,2006-08-30,CGL,cal,36700,-289566,241.13,231.01,607,-213.16,1.3332,4149000,0,0,0,0,354.7
-hentetracontane,NA,C41H84,cr,HOKR98,NA,2006-08-30,CGL,cal,38102,-294168,253.6,237.91,634.4,-215.56,1.3614,4229000,0,0,0,0,-1000
-dotetracontane,NA,C42H86,cr,HOKR98,NA,2006-08-30,CGL,cal,38744,-303583,252.47,241.69,637.2,-226.04,1.4024,4410000,0,0,0,0,-1000
-tritetracontane,NA,C43H88,cr,HOKR98,NA,2006-08-30,CGL,cal,40177,-308077,265.2,248.6,665.3,-228.44,1.4306,4490000,0,0,0,0,-1000
-tetratetracontane,NA,C44H90,cr,HOKR98,NA,2006-08-30,CGL,cal,40791,-317600,263.8,252.38,667.4,-238.92,1.4716,4671000,0,0,0,0,-1000
-pentatetracontane,NA,C45H92,cr,HOKR98,NA,2006-08-30,CGL,cal,42253,-321986,276.81,259.28,696.1,-241.32,1.4998,4750000,0,0,0,0,-1000
-hexatetracontane,NA,C46H94,cr,HOKR98,NA,2006-08-30,CGL,cal,42839,-331617,275.13,263.06,697.6,-251.8,1.5408,4931000,0,0,0,0,-1000
-heptatetracontane,NA,C47H96,cr,HOKR98,NA,2006-08-30,CGL,cal,44324,-335895,288.41,269.97,726.9,-254.2,1.569,5011000,0,0,0,0,-1000
-octatetracontane,NA,C48H98,cr,HOKR98,NA,2006-08-30,CGL,cal,44886,-345634,286.46,273.75,727.9,-264.68,1.61,5192000,0,0,0,0,-1000
-nonatetracontane,NA,C49H100,cr,HOKR98,NA,2006-08-30,CGL,cal,46399,-349804,300.01,280.66,757.8,-267.08,1.6382,5272000,0,0,0,0,-1000
-pentacontane,NA,C50H102,cr,HOKR98,NA,2006-08-30,CGL,cal,46933,-359651,297.79,284.44,758.1,-277.56,1.6792,5453000,0,0,0,0,-1000
-hexacontane,NA,C60H122,cr,HOKR98,NA,2006-08-30,CGL,cal,57167,-429736,354.45,337.86,909.1,-341.96,2.0252,6757000,0,0,0,0,-1000
-heptacontane,NA,C70H142,cr,HOKR98,NA,2006-08-30,CGL,cal,67400,-499821,411.11,391.29,1060.2,-406.36,2.3712,8061000,0,0,0,0,-1000
-octacontane,NA,C80H162,cr,HOKR98,NA,2006-08-30,CGL,cal,77634,-569906,467.77,444.72,1211.3,-470.76,2.7172,9365000,0,0,0,0,-1000
-nonacontane,NA,C90H182,cr,HOKR98,NA,2006-08-30,CGL,cal,87868,-639991,524.43,498.15,1362.3,-535.16,3.0632,10669000,0,0,0,0,-1000
-hectane,NA,C100H202,cr,HOKR98,NA,2006-08-30,CGL,cal,98101,-710076,581.09,551.58,1513.4,-599.56,3.4092,11973000,0,0,0,0,-1000
-glycine,NA,C2H5NO2,cr,HOKR98.1,LD12.1,2011-09-12,CGL,cal,-90296.4,-128393.9,24.74,23.72,46.63,3.56,0.0676,0,0,0,0,0,535
-alanine,NA,C3H7NO2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-88440,-134500,30.88,29.21,63.64,5.772,0.07862,0,0,0,0,0,587
-valine,NA,C5H11NO2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-85740,-147700,42.75,40.35,92.75,7.467,0.1103,0,0,0,0,0,588
-leucine,NA,C6H13NO2,cr,HOKR98.1,LD12.1,2011-05-29,CGL,cal,-85253.3,-154588.9,50.62,46.18,115.1,6.695,0.13239,0,0,0,0,0,566
-isoleucine,NA,C6H13NO2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-82890,-152500,49.71,45.02,109.1,7.238,0.12671,0,0,0,0,0,546
-"aspartic acid",NA,C4H7NO4,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-174450,-232640,40.66,37.09,80.91,7.006,0.1009,0,0,0,0,0,597
-"glutamic acid",NA,C5H9NO4,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-174716,-241320,44.98,41.83,93.71,7.06,0.11662,0,0,0,0,0,497
-asparagine,NA,C4H8N2O3,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-126465,-188500,41.71,38.35,79.6,6.939,0.10536,0,0,0,0,0,509
-glutamine,NA,C5H10N2O3,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-127011,-197300,46.62,44,94.9,8.272,0.11982,0,0,0,0,0,458
-proline,NA,C5H9NO2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-71994,-125700,39.21,36.18,85.28,3.627,0.10917,0,0,0,0,0,493
-phenylalanine,NA,C9H11NO2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-50480,-111600,51.06,48.52,129.8,2.107,0.15567,0,0,0,0,0,557
-tryptophan,NA,C11H12N2O2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-28443,-99200,60,56.89,160.6,2.172,0.18352,0,0,0,0,0,555
-methionine,NA,C5H11NO2S,cr,HOKR98.1,LD12.1,2011-09-12,CGL,cal,-77533.5,-138021,55.32,47.15,110.9,9.31,0.1269,0,0,0,0,0,556
-serine,NA,C3H7NO3,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-123184,-175130,35.65,32.4,68.38,7.001,0.08518,0,0,0,0,0,501
-threonine,NA,C4H9NO3,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-119946,-181360,36.5,37.71,81.37,3.962,0.1132,0,0,0,0,0,526
-cysteine,NA,C3H7NO2S,cr,HOKR98.1,LD12.1,2011-09-12,CGL,cal,-81262,-126696.9,40.6,38.77,81.7,1.131,0.12622,0,0,0,0,0,451
-tyrosine,NA,C9H11NO3,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-95336,-163740,51.15,51.75,128.5,2.239,0.16607,0,0,0,0,0,617
-lysine,NA,C6H14N2O2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-82590,-162210,54.68,50.44,123.2,3.354,0.15794,0,0,0,0,0,497
-arginine,NA,C6H14N4O2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-57293,-149050,59.9,55.75,113,5.414,0.16884,0,0,0,0,0,511
-histidine,NA,C6H9N3O2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-49173,-111500,57.46,52.98,118.4,4.356,0.1631,0,0,0,0,0,550
-lysine:HCl,NA,C6H14N2O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,63.21,57.07,157,9.349,0.16005,0,0,0,0,0,-1000
-arginine:HCl,NA,C6H14N4O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,68.43,62.38,146.8,11.409,0.17095,0,0,0,0,0,-1000
-histidine:HCl,NA,C6H9N3O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,65.99,59.61,152.2,10.351,0.16521,0,0,0,0,0,-1000
-carbazole,NA,C12H9N,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,50,43.39,127.84,0,0,0,0,0,0,0,519.3
-polypropylene,NA,C3H6,cr,RH98,NA,2006-08-31,CGL,cal,4045,-20189,16.54,16.2,44.5,-15.43,0.0917,381000,0,0,0,0,-1000
-cyclopentane,NA,C5H10,cr,RH98,NA,2006-08-31,CGL,cal,8978,-25920,45.98,24.05,72.9,11.48,0.0386,94000,0,0,0,0,-1000
-methylcyclopentane,NA,C6H12,cr,RH98,NA,2006-08-31,CGL,cal,12156,-33828,41.4,35.97,87.8,6.6,0.0985,0,0,0,0,0,-1000
-"1,1-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,8223,-41723,60.72,39.19,102.7,23.39,0.053,0,0,0,0,0,-1000
-"cis-1,2-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,9548,-40154,61.54,40.95,102.7,21.66,0.0647,0,0,0,0,0,-1000
-"trans-1,2-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,9631,-42933,51.94,44.23,102.7,7.17,0.1243,0,0,0,0,0,-1000
-ethylcyclopentane,NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,13303,-40686,47.16,42.23,102.7,7.05,0.118,0,0,0,0,0,-1000
-n-propylcyclopentane,NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,14447,-47544,52.92,48.15,117.7,7.6,0.136,0,0,0,0,0,-1000
-n-butylcyclopentane,NA,C9H18,cr,RH98,NA,2006-08-31,CGL,cal,15598,-54402,58.67,53.52,132.6,8.2,0.152,0,0,0,0,0,-1000
-n-pentylcyclopentane,NA,C10H20,cr,RH98,NA,2006-08-31,CGL,cal,16742,-61260,64.43,58.69,147.5,8.9,0.167,0,0,0,0,0,-1000
-n-hexylcyclopentane,NA,C11H22,cr,RH98,NA,2006-08-31,CGL,cal,17889,-68118,70.19,63.52,162.5,9.7,0.1805,0,0,0,0,0,-1000
-n-heptylcyclopentane,NA,C12H24,cr,RH98,NA,2006-08-31,CGL,cal,19037,-74976,75.94,68.49,177.4,10.65,0.194,0,0,0,0,0,-1000
-n-octylcyclopentane,NA,C13H26,cr,RH98,NA,2006-08-31,CGL,cal,20184,-81834,81.7,73.27,192.3,11.7,0.2065,0,0,0,0,0,-1000
-n-nonylcyclopentane,NA,C14H28,cr,RH98,NA,2006-08-31,CGL,cal,21328,-88692,87.46,78.09,207.3,12.8,0.219,0,0,0,0,0,-1000
-n-decylcyclopentane,NA,C15H30,cr,RH98,NA,2006-08-31,CGL,cal,22479,-95550,93.21,82.62,222.2,13.9,0.2305,0,0,0,0,0,-1000
-n-undecylcyclopentane,NA,C16H32,cr,RH98,NA,2006-08-31,CGL,cal,23622,-102409,98.97,87.45,237.2,15,0.243,0,0,0,0,0,-1000
-n-dodecylcyclopentane,NA,C17H34,cr,RH98,NA,2006-08-31,CGL,cal,24769,-109267,104.73,93.32,252.1,16.1,0.259,0,0,0,0,0,-1000
-cyclohexane,NA,C6H12,cr,RH98,NA,2006-08-31,CGL,cal,6489,-38022,46.34,34.02,87.8,-10.41,0.1342,393000,0,0,0,0,-1000
-methylcyclohexane,NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,8867,-46145,43.73,38.74,102.7,4.75,0.114,0,0,0,0,0,-1000
-"1,1-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,6583,-52889,61.37,47.72,117.7,15.67,0.1075,0,0,0,0,0,-1000
-"cis-1,2-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,7780,-51218,62.96,46.73,117.7,22.49,0.0813,0,0,0,0,0,-1000
-"trans-1,2-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,7916,-55480,48.21,44.58,117.7,5.25,0.1319,0,0,0,0,0,-1000
-ethylcyclohexane,NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,9988,-53059,49.38,44.4,117.7,4.9,0.1325,0,0,0,0,0,-1000
-n-propylcyclohexane,NA,C9H18,cr,RH98,NA,2006-08-31,CGL,cal,11113,-59972,55.03,50.69,132.6,5.22,0.1525,0,0,0,0,0,-1000
-n-butylcyclohexane,NA,C10H20,cr,RH98,NA,2006-08-31,CGL,cal,12237,-66886,60.67,57.28,147.5,5.7,0.173,0,0,0,0,0,-1000
-n-pentylcyclohexane,NA,C11H22,cr,RH98,NA,2006-08-31,CGL,cal,13361,-73800,66.32,63.64,162.5,6.4,0.192,0,0,0,0,0,-1000
-n-hexylcyclohexane,NA,C12H24,cr,RH98,NA,2006-08-31,CGL,cal,14483,-80713,71.97,69.76,177.4,7.15,0.21,0,0,0,0,0,-1000
-n-heptylcyclohexane,NA,C13H26,cr,RH98,NA,2006-08-31,CGL,cal,15607,-87627,77.62,74.44,192.3,8.1,0.2225,0,0,0,0,0,-1000
-n-octylcyclohexane,NA,C14H28,cr,RH98,NA,2006-08-31,CGL,cal,16733,-94540,83.26,77.77,207.3,9.2,0.23,0,0,0,0,0,-1000
-n-nonylcyclohexane,NA,C15H30,cr,RH98,NA,2006-08-31,CGL,cal,17857,-101454,88.91,81.06,222.2,10.4,0.237,0,0,0,0,0,-1000
-n-decylcyclohexane,NA,C16H32,cr,RH98,NA,2006-08-31,CGL,cal,18978,-108368,94.56,84,237.2,11.7,0.2425,0,0,0,0,0,-1000
-n-undecylcyclohexane,NA,C17H34,cr,RH98,NA,2006-08-31,CGL,cal,20103,-115281,100.21,88.24,252.1,13.4,0.251,0,0,0,0,0,-1000
-n-dodecylcyclohexane,NA,C18H36,cr,RH98,NA,2006-08-31,CGL,cal,21224,-122195,105.86,93.86,267,15.6,0.2625,0,0,0,0,0,-1000
-cis-hexahydroindan,NA,C9H16,cr,RH98,NA,2006-08-31,CGL,cal,17960,-41944,61.29,47.343,122.5,16.6,0.1034,0,0,0,0,0,-1000
-trans-hexahydroindan,NA,C9H16,cr,RH98,NA,2006-08-31,CGL,cal,18743,-45449,46.91,43.34,122.5,1.63,0.1399,0,0,0,0,0,-1000
-cis-decalin,NA,C10H18,cr,RH98,NA,2006-08-31,CGL,cal,17475,-55858,48.86,47.32,137.4,-0.41,0.1601,0,0,0,0,0,-1000
-trans-decalin,NA,C10H18,cr,RH98,NA,2006-08-31,CGL,cal,14708,-58941,47.8,49.61,137.4,-5.31,0.1842,0,0,0,0,0,-1000
-"1,3,5-triphenylbenzene",NA,C24H18,cr,RH98,NA,2006-08-31,CGL,cal,119693,52243,87.8,85.51,NA,-41.29,0.3921,880000,0,0,0,0,-1000
-"1,2-diphenylbenzene",NA,C18H14,cr,RH98,NA,2006-08-31,CGL,cal,NA,NA,NA,NA,198.5,NA,NA,NA,0,0,0,0,-1000
-"2,7-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2006-08-31,CGL,cal,43193,-1300,54.63,48.8,135.9,-10.18,0.186,313000,0,0,0,0,-1000
-triphenylene,NA,C18H12,cr,RH98,NA,2006-08-31,CGL,cal,81366,36820,60.87,62.04,175.6,8.55,0.1924,-344000,0,0,0,0,-1000
-poly(oxyethylene),NA,C2H4O,cr,RH98,NA,2006-08-31,CGL,cal,-22141,-44216,15.69,13.18,34.8,3.55,0.0323,0,0,0,0,0,-1000
-poly(oxytrimethylene),NA,C3H6O,cr,RH98,NA,2006-08-31,CGL,cal,-21141,-51245,21.36,18.96,49.5,4.17,0.0496,0,0,0,0,0,-1000
-"diphenyl ester",NA,C12H10O,cr,RH98,NA,2006-08-31,CGL,cal,34437,-7674,55.91,51.74,NA,-12.51,0.2076,209000,0,0,0,0,-1000
-"poly(oxy-1,4-phenylene)",NA,C6H4O,cr,RH98,NA,2006-08-31,CGL,cal,NA,NA,NA,NA,65.4,NA,NA,NA,0,0,0,0,-1000
-polyglycolide,NA,CH2COO,cr,RH98,NA,2006-08-31,CGL,cal,-75487,-94572,19.01,16.07,36.3,3.37,0.0426,0,0,0,0,0,-1000
-polypropiolactone,NA,C2H4COO,cr,RH98,NA,2006-08-31,CGL,cal,-74553,-101601,24.89,21.68,51.3,4,0.0593,0,0,0,0,0,-1000
-polybutyrolactone,NA,C3H6COO,cr,RH98,NA,2006-08-31,CGL,cal,-73615,-108630,30.78,27.33,66.3,4.64,0.0761,0,0,0,0,0,-1000
-polyvalerolactone,NA,C4H8COO,cr,RH98,NA,2006-08-31,CGL,cal,-72679,-115660,36.67,32.94,81.3,5.27,0.0928,0,0,0,0,0,-1000
-polycaprolactone,NA,C5H10COO,cr,RH98,NA,2006-08-31,CGL,cal,-71744,-122689,42.56,38.56,96.2,5.91,0.1095,0,0,0,0,0,-1000
-polyundecanolactone,NA,C10H20COO,cr,RH98,NA,2006-08-31,CGL,cal,-67060,-157835,72.01,66.66,171.2,9.09,0.1931,0,0,0,0,0,-1000
-polytridecanolactone,NA,C12H24COO,cr,RH98,NA,2006-08-31,CGL,cal,-65188,-171893,83.78,77.89,201.1,10.36,0.2265,0,0,0,0,0,-1000
-polypentadecanolactone,NA,C14H28COO,cr,RH98,NA,2006-08-31,CGL,cal,-63316,-185951,95.56,89.15,231.1,11.63,0.26,0,0,0,0,0,-1000
-"poly(oxy-1,4-benzoyl)",NA,C6H4COO,cr,RH98,NA,2006-08-31,CGL,cal,-39746,-66857,30.17,29.98,84.1,8.94,0.0798,-245000,0,0,0,0,-1000
+pentane,NA,C5H12,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,764,-43806,44.77,45.57,79.4,16.28,0.1158,-466000,0,0,0,0,143.42
+hexane,NA,C6H14,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,1904,-51277,48.49,49.35,93.4,5.8,0.1568,-285000,0,0,0,0,177.83
+heptane,NA,C7H16,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,2839,-57715,56.37,56.25,110.2,3.4,0.185,-205000,0,0,0,0,182.57
+octane,NA,C8H18,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,3951,-65295,59.82,60.03,123.6,-7.08,0.226,-24000,0,0,0,0,216.39
+nonane,NA,C9H20,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,4914,-71624,67.97,66.94,141.1,-9.48,0.2542,56000,0,0,0,0,219.66
+decane,NA,C10H22,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,5999,-79311,71.15,70.72,153.8,-19.96,0.2952,237000,0,0,0,0,243.31
+undecane,NA,C11H24,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,6989,-85553,79.57,77.62,171.9,-22.36,0.3234,317000,0,0,0,0,247.57
+dodecane,NA,C12H26,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,8043,-93328,82.49,81.4,184,-32.84,0.3644,498000,0,0,0,0,263.57
+tridecane,NA,C13H28,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,9064,-99442,91.17,88.31,202.7,-35.24,0.3926,578000,0,0,0,0,267.76
+tetradecane,NA,C14H30,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,10090,-107345,93.82,92.09,214.2,-45.72,0.4336,759000,0,0,0,0,279.01
+pentadecane,NA,C15H32,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,11136,-113351,102.78,99,233.6,-48.12,0.4618,838000,0,0,0,0,283.07
+hexadecane,NA,C16H34,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,12138,-121362,105.15,102.78,244.4,-58.6,0.5028,1019000,0,0,0,0,291.31
+heptadecane,NA,C17H36,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,13210,-127260,114.38,109.68,264.4,-61,0.531,1099000,0,0,0,0,295.13
+octadecane,NA,C18H38,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,14185,-135379,116.48,116.09,274.6,-71.48,0.572,1280000,0,0,0,0,301.31
+nonadecane,NA,C19H40,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,15285,-141169,125.98,133.69,295.2,-73.88,0.6002,1360000,0,0,0,0,305.04
+eicosane,NA,C20H42,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,16232,-149396,127.81,126.94,304.9,-84.36,0.6412,1541000,0,0,0,0,309.58
+heneicosane,NA,C21H44,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,17360,-155078,137.58,139.67,326.1,-86.76,0.6694,1621000,0,0,0,0,313.7
+docosane,NA,C22H46,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,18277,-163413,139.15,137.47,335.1,-97.24,0.7104,1802000,0,0,0,0,317.6
+tricosane,NA,C23H48,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,19434,-168987,149.18,146.97,356.9,-99.64,0.7386,1882000,0,0,0,0,320.8
+tetracosane,NA,C24H50,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,20324,-177430,150.48,147.55,365.3,-110.12,0.7796,2063000,0,0,0,0,324.1
+pentacosane,NA,C25H52,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,21507,-182896,160.79,155.35,387.8,-112.52,0.8078,2142000,0,0,0,0,326.9
+hexacosane,NA,C26H54,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,22371,-191447,161.81,157.49,395.5,-123,0.8488,2323000,0,0,0,0,329.6
+heptacosane,NA,C27H56,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,23582,-196805,172.39,164.34,418.6,-125.4,0.877,2403000,0,0,0,0,332.2
+octacosane,NA,C28H58,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,24419,-205464,173.14,167.31,425.7,-135.88,0.918,2584000,0,0,0,0,334.6
+nonacosane,NA,C29H60,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,25656,-210714,183.99,174.02,449.4,-138.28,0.9462,2664000,0,0,0,0,336.9
+triacontane,NA,C30H62,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,26466,-219481,184.47,177.58,455.9,-148.76,0.9872,2845000,0,0,0,0,339
+hentriacontane,NA,C31H64,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,27731,-224623,195.59,184.48,480.3,-151.16,1.0154,2925000,0,0,0,0,341.1
+dotriacontane,NA,C32H66,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,28510,-233498,195.81,188.26,486.1,-161.64,1.0564,3106000,0,0,0,0,342.9
+tritriacontane,NA,C33H68,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,29806,-238532,207.19,195.17,511.1,-164.04,1.0846,3186000,0,0,0,0,344.6
+tetratriacontane,NA,C34H70,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,30558,-247515,207.14,198.95,516.4,-174.52,1.1256,3367000,0,0,0,0,346.3
+pentatriacontane,NA,C35H72,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,31878,-252441,218.8,205.85,541.9,-176.92,1.1538,3446000,0,0,0,0,347.9
+hexatriacontane,NA,C36H74,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,32605,-261532,218.47,209.63,546.6,-187.4,1.1948,3627000,0,0,0,0,349.4
+heptatriacontane,NA,C37H76,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,33960,-266350,230.4,216.54,572.8,-189.8,1.223,3707000,0,0,0,0,350.9
+octatriacontane,NA,C38H78,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,34652,-275549,229.8,220.32,576.8,-200.28,1.264,3888000,0,0,0,0,352.2
+nonatriacontane,NA,C39H80,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,36027,-280259,242,227.23,603.6,-202.68,1.2922,3968000,0,0,0,0,353.5
+tetracontane,NA,C40H82,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,36700,-289566,241.13,231.01,607,-213.16,1.3332,4149000,0,0,0,0,354.7
+hentetracontane,NA,C41H84,cr,HOKR98,NA,2006-08-30,CGL,cal,38102,-294168,253.6,237.91,634.4,-215.56,1.3614,4229000,0,0,0,0,1000
+dotetracontane,NA,C42H86,cr,HOKR98,NA,2006-08-30,CGL,cal,38744,-303583,252.47,241.69,637.2,-226.04,1.4024,4410000,0,0,0,0,1000
+tritetracontane,NA,C43H88,cr,HOKR98,NA,2006-08-30,CGL,cal,40177,-308077,265.2,248.6,665.3,-228.44,1.4306,4490000,0,0,0,0,1000
+tetratetracontane,NA,C44H90,cr,HOKR98,NA,2006-08-30,CGL,cal,40791,-317600,263.8,252.38,667.4,-238.92,1.4716,4671000,0,0,0,0,1000
+pentatetracontane,NA,C45H92,cr,HOKR98,NA,2006-08-30,CGL,cal,42253,-321986,276.81,259.28,696.1,-241.32,1.4998,4750000,0,0,0,0,1000
+hexatetracontane,NA,C46H94,cr,HOKR98,NA,2006-08-30,CGL,cal,42839,-331617,275.13,263.06,697.6,-251.8,1.5408,4931000,0,0,0,0,1000
+heptatetracontane,NA,C47H96,cr,HOKR98,NA,2006-08-30,CGL,cal,44324,-335895,288.41,269.97,726.9,-254.2,1.569,5011000,0,0,0,0,1000
+octatetracontane,NA,C48H98,cr,HOKR98,NA,2006-08-30,CGL,cal,44886,-345634,286.46,273.75,727.9,-264.68,1.61,5192000,0,0,0,0,1000
+nonatetracontane,NA,C49H100,cr,HOKR98,NA,2006-08-30,CGL,cal,46399,-349804,300.01,280.66,757.8,-267.08,1.6382,5272000,0,0,0,0,1000
+pentacontane,NA,C50H102,cr,HOKR98,NA,2006-08-30,CGL,cal,46933,-359651,297.79,284.44,758.1,-277.56,1.6792,5453000,0,0,0,0,1000
+hexacontane,NA,C60H122,cr,HOKR98,NA,2006-08-30,CGL,cal,57167,-429736,354.45,337.86,909.1,-341.96,2.0252,6757000,0,0,0,0,1000
+heptacontane,NA,C70H142,cr,HOKR98,NA,2006-08-30,CGL,cal,67400,-499821,411.11,391.29,1060.2,-406.36,2.3712,8061000,0,0,0,0,1000
+octacontane,NA,C80H162,cr,HOKR98,NA,2006-08-30,CGL,cal,77634,-569906,467.77,444.72,1211.3,-470.76,2.7172,9365000,0,0,0,0,1000
+nonacontane,NA,C90H182,cr,HOKR98,NA,2006-08-30,CGL,cal,87868,-639991,524.43,498.15,1362.3,-535.16,3.0632,10669000,0,0,0,0,1000
+hectane,NA,C100H202,cr,HOKR98,NA,2006-08-30,CGL,cal,98101,-710076,581.09,551.58,1513.4,-599.56,3.4092,11973000,0,0,0,0,1000
+glycine,NA,C2H5NO2,cr,HOKR98.1,LD12.1,2011-09-12,CGL_Ttr,cal,-90296.4,-128393.9,24.74,23.72,46.63,3.56,0.0676,0,0,0,0,0,535
+alanine,NA,C3H7NO2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-88440,-134500,30.88,29.21,63.64,5.772,0.07862,0,0,0,0,0,587
+valine,NA,C5H11NO2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-85740,-147700,42.75,40.35,92.75,7.467,0.1103,0,0,0,0,0,588
+leucine,NA,C6H13NO2,cr,HOKR98.1,LD12.1,2011-05-29,CGL_Ttr,cal,-85253.3,-154588.9,50.62,46.18,115.1,6.695,0.13239,0,0,0,0,0,566
+isoleucine,NA,C6H13NO2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-82890,-152500,49.71,45.02,109.1,7.238,0.12671,0,0,0,0,0,546
+"aspartic acid",NA,C4H7NO4,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-174450,-232640,40.66,37.09,80.91,7.006,0.1009,0,0,0,0,0,597
+"glutamic acid",NA,C5H9NO4,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-174716,-241320,44.98,41.83,93.71,7.06,0.11662,0,0,0,0,0,497
+asparagine,NA,C4H8N2O3,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-126465,-188500,41.71,38.35,79.6,6.939,0.10536,0,0,0,0,0,509
+glutamine,NA,C5H10N2O3,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-127011,-197300,46.62,44,94.9,8.272,0.11982,0,0,0,0,0,458
+proline,NA,C5H9NO2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-71994,-125700,39.21,36.18,85.28,3.627,0.10917,0,0,0,0,0,493
+phenylalanine,NA,C9H11NO2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-50480,-111600,51.06,48.52,129.8,2.107,0.15567,0,0,0,0,0,557
+tryptophan,NA,C11H12N2O2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-28443,-99200,60,56.89,160.6,2.172,0.18352,0,0,0,0,0,555
+methionine,NA,C5H11NO2S,cr,HOKR98.1,LD12.1,2011-09-12,CGL_Ttr,cal,-77533.5,-138021,55.32,47.15,110.9,9.31,0.1269,0,0,0,0,0,556
+serine,NA,C3H7NO3,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-123184,-175130,35.65,32.4,68.38,7.001,0.08518,0,0,0,0,0,501
+threonine,NA,C4H9NO3,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-119946,-181360,36.5,37.71,81.37,3.962,0.1132,0,0,0,0,0,526
+cysteine,NA,C3H7NO2S,cr,HOKR98.1,LD12.1,2011-09-12,CGL_Ttr,cal,-81262,-126696.9,40.6,38.77,81.7,1.131,0.12622,0,0,0,0,0,451
+tyrosine,NA,C9H11NO3,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-95336,-163740,51.15,51.75,128.5,2.239,0.16607,0,0,0,0,0,617
+lysine,NA,C6H14N2O2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-82590,-162210,54.68,50.44,123.2,3.354,0.15794,0,0,0,0,0,497
+arginine,NA,C6H14N4O2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-57293,-149050,59.9,55.75,113,5.414,0.16884,0,0,0,0,0,511
+histidine,NA,C6H9N3O2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-49173,-111500,57.46,52.98,118.4,4.356,0.1631,0,0,0,0,0,550
+lysine:HCl,NA,C6H14N2O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,63.21,57.07,157,9.349,0.16005,0,0,0,0,0,1000
+arginine:HCl,NA,C6H14N4O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,68.43,62.38,146.8,11.409,0.17095,0,0,0,0,0,1000
+histidine:HCl,NA,C6H9N3O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,65.99,59.61,152.2,10.351,0.16521,0,0,0,0,0,1000
+carbazole,NA,C12H9N,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,NA,NA,50,43.39,127.84,0,0,0,0,0,0,0,519.3
+polypropylene,NA,C3H6,cr,RH98,NA,2006-08-31,CGL,cal,4045,-20189,16.54,16.2,44.5,-15.43,0.0917,381000,0,0,0,0,1000
+cyclopentane,NA,C5H10,cr,RH98,NA,2006-08-31,CGL,cal,8978,-25920,45.98,24.05,72.9,11.48,0.0386,94000,0,0,0,0,1000
+methylcyclopentane,NA,C6H12,cr,RH98,NA,2006-08-31,CGL,cal,12156,-33828,41.4,35.97,87.8,6.6,0.0985,0,0,0,0,0,1000
+"1,1-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,8223,-41723,60.72,39.19,102.7,23.39,0.053,0,0,0,0,0,1000
+"cis-1,2-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,9548,-40154,61.54,40.95,102.7,21.66,0.0647,0,0,0,0,0,1000
+"trans-1,2-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,9631,-42933,51.94,44.23,102.7,7.17,0.1243,0,0,0,0,0,1000
+ethylcyclopentane,NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,13303,-40686,47.16,42.23,102.7,7.05,0.118,0,0,0,0,0,1000
+n-propylcyclopentane,NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,14447,-47544,52.92,48.15,117.7,7.6,0.136,0,0,0,0,0,1000
+n-butylcyclopentane,NA,C9H18,cr,RH98,NA,2006-08-31,CGL,cal,15598,-54402,58.67,53.52,132.6,8.2,0.152,0,0,0,0,0,1000
+n-pentylcyclopentane,NA,C10H20,cr,RH98,NA,2006-08-31,CGL,cal,16742,-61260,64.43,58.69,147.5,8.9,0.167,0,0,0,0,0,1000
+n-hexylcyclopentane,NA,C11H22,cr,RH98,NA,2006-08-31,CGL,cal,17889,-68118,70.19,63.52,162.5,9.7,0.1805,0,0,0,0,0,1000
+n-heptylcyclopentane,NA,C12H24,cr,RH98,NA,2006-08-31,CGL,cal,19037,-74976,75.94,68.49,177.4,10.65,0.194,0,0,0,0,0,1000
+n-octylcyclopentane,NA,C13H26,cr,RH98,NA,2006-08-31,CGL,cal,20184,-81834,81.7,73.27,192.3,11.7,0.2065,0,0,0,0,0,1000
+n-nonylcyclopentane,NA,C14H28,cr,RH98,NA,2006-08-31,CGL,cal,21328,-88692,87.46,78.09,207.3,12.8,0.219,0,0,0,0,0,1000
+n-decylcyclopentane,NA,C15H30,cr,RH98,NA,2006-08-31,CGL,cal,22479,-95550,93.21,82.62,222.2,13.9,0.2305,0,0,0,0,0,1000
+n-undecylcyclopentane,NA,C16H32,cr,RH98,NA,2006-08-31,CGL,cal,23622,-102409,98.97,87.45,237.2,15,0.243,0,0,0,0,0,1000
+n-dodecylcyclopentane,NA,C17H34,cr,RH98,NA,2006-08-31,CGL,cal,24769,-109267,104.73,93.32,252.1,16.1,0.259,0,0,0,0,0,1000
+cyclohexane,NA,C6H12,cr,RH98,NA,2006-08-31,CGL,cal,6489,-38022,46.34,34.02,87.8,-10.41,0.1342,393000,0,0,0,0,1000
+methylcyclohexane,NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,8867,-46145,43.73,38.74,102.7,4.75,0.114,0,0,0,0,0,1000
+"1,1-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,6583,-52889,61.37,47.72,117.7,15.67,0.1075,0,0,0,0,0,1000
+"cis-1,2-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,7780,-51218,62.96,46.73,117.7,22.49,0.0813,0,0,0,0,0,1000
+"trans-1,2-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,7916,-55480,48.21,44.58,117.7,5.25,0.1319,0,0,0,0,0,1000
+ethylcyclohexane,NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,9988,-53059,49.38,44.4,117.7,4.9,0.1325,0,0,0,0,0,1000
+n-propylcyclohexane,NA,C9H18,cr,RH98,NA,2006-08-31,CGL,cal,11113,-59972,55.03,50.69,132.6,5.22,0.1525,0,0,0,0,0,1000
+n-butylcyclohexane,NA,C10H20,cr,RH98,NA,2006-08-31,CGL,cal,12237,-66886,60.67,57.28,147.5,5.7,0.173,0,0,0,0,0,1000
+n-pentylcyclohexane,NA,C11H22,cr,RH98,NA,2006-08-31,CGL,cal,13361,-73800,66.32,63.64,162.5,6.4,0.192,0,0,0,0,0,1000
+n-hexylcyclohexane,NA,C12H24,cr,RH98,NA,2006-08-31,CGL,cal,14483,-80713,71.97,69.76,177.4,7.15,0.21,0,0,0,0,0,1000
+n-heptylcyclohexane,NA,C13H26,cr,RH98,NA,2006-08-31,CGL,cal,15607,-87627,77.62,74.44,192.3,8.1,0.2225,0,0,0,0,0,1000
+n-octylcyclohexane,NA,C14H28,cr,RH98,NA,2006-08-31,CGL,cal,16733,-94540,83.26,77.77,207.3,9.2,0.23,0,0,0,0,0,1000
+n-nonylcyclohexane,NA,C15H30,cr,RH98,NA,2006-08-31,CGL,cal,17857,-101454,88.91,81.06,222.2,10.4,0.237,0,0,0,0,0,1000
+n-decylcyclohexane,NA,C16H32,cr,RH98,NA,2006-08-31,CGL,cal,18978,-108368,94.56,84,237.2,11.7,0.2425,0,0,0,0,0,1000
+n-undecylcyclohexane,NA,C17H34,cr,RH98,NA,2006-08-31,CGL,cal,20103,-115281,100.21,88.24,252.1,13.4,0.251,0,0,0,0,0,1000
+n-dodecylcyclohexane,NA,C18H36,cr,RH98,NA,2006-08-31,CGL,cal,21224,-122195,105.86,93.86,267,15.6,0.2625,0,0,0,0,0,1000
+cis-hexahydroindan,NA,C9H16,cr,RH98,NA,2006-08-31,CGL,cal,17960,-41944,61.29,47.343,122.5,16.6,0.1034,0,0,0,0,0,1000
+trans-hexahydroindan,NA,C9H16,cr,RH98,NA,2006-08-31,CGL,cal,18743,-45449,46.91,43.34,122.5,1.63,0.1399,0,0,0,0,0,1000
+cis-decalin,NA,C10H18,cr,RH98,NA,2006-08-31,CGL,cal,17475,-55858,48.86,47.32,137.4,-0.41,0.1601,0,0,0,0,0,1000
+trans-decalin,NA,C10H18,cr,RH98,NA,2006-08-31,CGL,cal,14708,-58941,47.8,49.61,137.4,-5.31,0.1842,0,0,0,0,0,1000
+"1,3,5-triphenylbenzene",NA,C24H18,cr,RH98,NA,2006-08-31,CGL,cal,119693,52243,87.8,85.51,NA,-41.29,0.3921,880000,0,0,0,0,1000
+"1,2-diphenylbenzene",NA,C18H14,cr,RH98,NA,2006-08-31,CGL,cal,NA,NA,NA,NA,198.5,NA,NA,NA,0,0,0,0,1000
+"2,7-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2006-08-31,CGL,cal,43193,-1300,54.63,48.8,135.9,-10.18,0.186,313000,0,0,0,0,1000
+triphenylene,NA,C18H12,cr,RH98,NA,2006-08-31,CGL,cal,81366,36820,60.87,62.04,175.6,8.55,0.1924,-344000,0,0,0,0,1000
+poly(oxyethylene),NA,C2H4O,cr,RH98,NA,2006-08-31,CGL,cal,-22141,-44216,15.69,13.18,34.8,3.55,0.0323,0,0,0,0,0,1000
+poly(oxytrimethylene),NA,C3H6O,cr,RH98,NA,2006-08-31,CGL,cal,-21141,-51245,21.36,18.96,49.5,4.17,0.0496,0,0,0,0,0,1000
+"diphenyl ester",NA,C12H10O,cr,RH98,NA,2006-08-31,CGL,cal,34437,-7674,55.91,51.74,NA,-12.51,0.2076,209000,0,0,0,0,1000
+"poly(oxy-1,4-phenylene)",NA,C6H4O,cr,RH98,NA,2006-08-31,CGL,cal,NA,NA,NA,NA,65.4,NA,NA,NA,0,0,0,0,1000
+polyglycolide,NA,CH2COO,cr,RH98,NA,2006-08-31,CGL,cal,-75487,-94572,19.01,16.07,36.3,3.37,0.0426,0,0,0,0,0,1000
+polypropiolactone,NA,C2H4COO,cr,RH98,NA,2006-08-31,CGL,cal,-74553,-101601,24.89,21.68,51.3,4,0.0593,0,0,0,0,0,1000
+polybutyrolactone,NA,C3H6COO,cr,RH98,NA,2006-08-31,CGL,cal,-73615,-108630,30.78,27.33,66.3,4.64,0.0761,0,0,0,0,0,1000
+polyvalerolactone,NA,C4H8COO,cr,RH98,NA,2006-08-31,CGL,cal,-72679,-115660,36.67,32.94,81.3,5.27,0.0928,0,0,0,0,0,1000
+polycaprolactone,NA,C5H10COO,cr,RH98,NA,2006-08-31,CGL,cal,-71744,-122689,42.56,38.56,96.2,5.91,0.1095,0,0,0,0,0,1000
+polyundecanolactone,NA,C10H20COO,cr,RH98,NA,2006-08-31,CGL,cal,-67060,-157835,72.01,66.66,171.2,9.09,0.1931,0,0,0,0,0,1000
+polytridecanolactone,NA,C12H24COO,cr,RH98,NA,2006-08-31,CGL,cal,-65188,-171893,83.78,77.89,201.1,10.36,0.2265,0,0,0,0,0,1000
+polypentadecanolactone,NA,C14H28COO,cr,RH98,NA,2006-08-31,CGL,cal,-63316,-185951,95.56,89.15,231.1,11.63,0.26,0,0,0,0,0,1000
+"poly(oxy-1,4-benzoyl)",NA,C6H4COO,cr,RH98,NA,2006-08-31,CGL,cal,-39746,-66857,30.17,29.98,84.1,8.94,0.0798,-245000,0,0,0,0,1000
 [-CH3(odd)],NA,CH3,cr,HOKR98,NA,2011-05-29,CGL,cal,-1173,-11471,13.68,14.76,16.6,17.8,0.006,-429000,0,0,0,0,NA
 [-CH3(even)],NA,CH3,cr,HOKR98,NA,2011-05-29,CGL,cal,-1093,-11621,12.91,13.99,16.5,15.78,0.0092,-403000,0,0,0,0,NA
 [-CH2-(odd)],NA,CH2,cr,HOKR98,NA,2011-05-29,CGL,cal,1038,-6955,5.8,5.34,15.4,-6.44,0.0346,130000,0,0,0,0,NA
@@ -290,7 +290,7 @@ polypentadecanolactone,NA,C14H28COO,cr,RH98,NA,2006-08-31,CGL,cal,-63316,-185951
 "23,24-dimethyl-5b(H),14b(H)-cholestane",NA,C29H52,cr,RH98,NA,2012-04-24,CGL,cal,51938,-165249,123.4,151.74,398.9,7.82,0.4876,-130000,0,0,0,0,NA
 "24-ethyl-5b(H),14b(H)-cholestane",NA,C29H52,cr,RH98,NA,2012-04-24,CGL,cal,51100,-165882,124.09,152.13,399.9,10.92,0.4831,-251000,0,0,0,0,NA
 "24-propyl-5b(H),14b(H)-cholestane",NA,C30H54,cr,RH98,NA,2012-04-24,CGL,cal,52126,-172864,129.83,157.47,415.2,4.48,0.5177,-121000,0,0,0,0,NA
-biphenyl,NA,C12H10,cr,RH98,NA,2012-04-24,CGL,cal,60578,24016,50,47.4,130.8,-15.24,0.199,294000,0,0,0,0,342.1
+biphenyl,NA,C12H10,cr,RH98,NA,2012-04-24,CGL_Ttr,cal,60578,24016,50,47.4,130.8,-15.24,0.199,294000,0,0,0,0,342.1
 2-methylbiphenyl,NA,C13H12,cr,RH98,NA,2012-04-24,CGL,cal,63576,16322,46.74,56.75,155,-108.67,0.4699,2251000,0,0,0,0,NA
 3-methylbiphenyl,NA,C13H12,cr,RH98,NA,2012-04-24,CGL,cal,58184,14082,57.31,52.03,143,-3.21,0.1817,95000,0,0,0,0,NA
 "2,3-dimethylbiphenyl",NA,C14H14,cr,RH98,NA,2012-04-24,CGL,cal,61925,7128,54.05,61.39,169.5,-96.64,0.4526,2052000,0,0,0,0,NA
@@ -298,13 +298,13 @@ biphenyl,NA,C12H10,cr,RH98,NA,2012-04-24,CGL,cal,60578,24016,50,47.4,130.8,-15.2
 "2,6-dimethylbiphenyl",NA,C14H14,cr,RH98,NA,2012-04-24,CGL,cal,66576,8628,43.48,66.11,179.2,-202.1,0.7408,4208000,0,0,0,0,NA
 "3,4-dimethylbiphenyl",NA,C14H14,cr,RH98,NA,2012-04-24,CGL,cal,56534,4888,64.62,56.67,157.5,8.82,0.1644,-104000,0,0,0,0,NA
 "3,5-dimethylbiphenyl",NA,C14H14,cr,RH98,NA,2012-04-24,CGL,cal,55794,4148,64.62,56.67,155.2,8.82,0.1644,-104000,0,0,0,0,NA
-naphthalene,NA,C10H8,cr,RH98,NA,2012-04-24,CGL,cal,47975,18568,40.02,39.52,111.6,-34.24,0.2206,710000,0,0,0,0,353.43
-1-methylnaphthalene,NA,C11H10,cr,RH98,NA,2012-04-24,CGL,cal,46772,11259,52.15,46.45,118.3,-9.75,0.1832,140000,0,0,0,0,242.7
+naphthalene,NA,C10H8,cr,RH98,NA,2012-04-24,CGL_Ttr,cal,47975,18568,40.02,39.52,111.6,-34.24,0.2206,710000,0,0,0,0,353.43
+1-methylnaphthalene,NA,C11H10,cr,RH98,NA,2012-04-24,CGL_Ttr,cal,46772,11259,52.15,46.45,118.3,-9.75,0.1832,140000,0,0,0,0,242.7
 2-methylnaphthalene,NA,C11H10,cr,RH98,NA,2012-04-24,CGL,cal,45584,8634,47.33,44.15,123.8,-22.21,0.2033,511000,0,0,0,0,NA
 "1,2-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2012-04-24,CGL,cal,45118,2065,59.46,51.08,132.8,2.28,0.1659,-59000,0,0,0,0,NA
 "1,3-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2012-04-24,CGL,cal,44378,1325,59.46,51.08,130.5,2.28,0.1659,-59000,0,0,0,0,NA
 "1,4-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2012-04-24,CGL,cal,45566,3950,64.28,53.37,125,14.74,0.1458,-430000,0,0,0,0,NA
-"1,8-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2012-04-24,CGL,cal,50957,6190,53.71,58.07,137,-90.72,0.434,1726000,0,0,0,0,336.33
+"1,8-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2012-04-24,CGL_Ttr,cal,50957,6190,53.71,58.07,137,-90.72,0.434,1726000,0,0,0,0,336.33
 "2,3-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2012-04-24,CGL,cal,43930,-560,54.64,48.79,138.3,-10.18,0.186,312000,0,0,0,0,NA
 "2,6-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2012-04-24,CGL,cal,43190,-1300,54.64,48.79,136,-10.18,0.186,312000,0,0,0,0,NA
 "1,2,4-trimethylnaphthalene",NA,C13H14,cr,RH98,NA,2012-04-24,CGL,cal,43915,-5244,71.59,58.01,139.5,26.77,0.1285,-629000,0,0,0,0,NA
@@ -322,10 +322,10 @@ phenanthrene,NA,C14H10,cr,RH98,NA,2012-04-24,CGL,cal,64755,27358,49.94,50.7,149.
 "2,5-dimethylphenanthrene",NA,C16H14,cr,RH98,NA,2012-04-24,CGL,cal,66550,12355,58.81,66.98,180.1,-99.58,0.4839,1981000,0,0,0,0,NA
 "2,6-dimethylphenanthrene",NA,C16H14,cr,RH98,NA,2012-04-24,CGL,cal,59970,7490,64.56,59.97,173.6,-6.58,0.2158,196000,0,0,0,0,NA
 "4,9-dimethylphenanthrene",NA,C16H14,cr,RH98,NA,2012-04-24,CGL,cal,67738,14980,63.63,69.27,174.6,-87.12,0.4638,1610000,0,0,0,0,NA
-anthracene,NA,C14H10,cr,RH98,NA,2012-04-24,CGL,cal,68392,30870,49.52,50.34,142.6,-6.08,0.1872,54000,0,0,0,0,488.97
+anthracene,NA,C14H10,cr,RH98,NA,2012-04-24,CGL_Ttr,cal,68392,30870,49.52,50.34,142.6,-6.08,0.1872,54000,0,0,0,0,488.97
 1-methylanthracene,NA,C15H12,cr,RH98,NA,2012-04-24,CGL,cal,67189,23561,61.65,57.27,149.3,18.41,0.1498,-516000,0,0,0,0,NA
 2-methylanthracene,NA,C15H12,cr,RH98,NA,2012-04-24,CGL,cal,66001,20936,56.83,54.97,154.8,5.95,0.1699,-145000,0,0,0,0,NA
-pyrene,NA,C16H10,cr,RH98,NA,2012-04-24,CGL,cal,67072,29994,53.76,54.72,159.2,-42.34,0.2912,910000,0,0,0,0,423.81
+pyrene,NA,C16H10,cr,RH98,NA,2012-04-24,CGL_Ttr,cal,67072,29994,53.76,54.72,159.2,-42.34,0.2912,910000,0,0,0,0,423.81
 1-methylpyrene,NA,C17H12,cr,RH98,NA,2012-04-24,CGL,cal,65866,22685,65.89,61.65,165.9,-17.85,0.2538,340000,0,0,0,0,NA
 2-methylpyrene,NA,C17H12,cr,RH98,NA,2012-04-24,CGL,cal,64678,20060,61.07,59.35,171.4,-30.31,0.2739,711000,0,0,0,0,NA
 chrysene,NA,C18H12,cr,RH98,NA,2012-04-24,CGL,cal,81535,36148,59.86,61.88,186.8,-27.04,0.2802,478000,0,0,0,0,NA
@@ -394,60 +394,60 @@ chrysene,NA,C18H12,cr,RH98,NA,2012-04-24,CGL,cal,81535,36148,59.86,61.88,186.8,-
 "a,w-dicarboxyoctatriacontane",NA,C40H76O4,cr,RH98,NA,2012-04-24,CGL,cal,-117282,-442188,250.06,234.43,612.6,29.78,0.6864,0,0,0,0,0,NA
 "a,w-dicarboxynonatriacontane",NA,C41H78O4,cr,RH98,NA,2012-04-24,CGL,cal,-116344,-449217,255.95,240.05,627.6,30.42,0.7031,0,0,0,0,0,NA
 "a,w-dicarboxytetracontane",NA,C42H80O4,cr,RH98,NA,2012-04-24,CGL,cal,-115410,-456246,261.84,245.67,642.6,31.06,0.7198,0,0,0,0,0,NA
-benzenethiol,NA,C6H6S,cr,Ric01,NA,2006-09-01,CGL,cal,32541,12311,41.74,36.6,84.5,-1.98,0.1257,98000,0,0,0,0,-1000
-"diphenyl sulfide",NA,C12H10S,cr,Ric01,NA,2006-09-01,CGL,cal,69924,33639,58.59,54.27,146.5,-5.24,0.196,95000,0,0,0,0,-1000
-phenyl-1-thiaethane,NA,C7H8S,cr,Ric01,NA,2006-09-01,CGL,cal,35347,6353,44.95,40.5,9.5,-1.99,0.1392,88000,0,0,0,0,-1000
-"poly(thio-1,4-phenylene)",NA,C6H4S,cr,Ric01,NA,2006-09-01,CGL,cal,38912,23733,27.45,25.9,83.5,-3.02,0.0934,95000,0,0,0,0,-1000
-thiophene,NA,C4H4S,cr,Ric01,NA,2006-09-01,CGL,cal,29081,17252,35.94,23.11,59.7,11.78,0.038,0,0,0,0,0,-1000
-benzo[b]thiophene,NA,C8H6S,cr,Ric01,NA,2006-09-01,CGL,cal,45264,24392,42.33,38.65,96.8,-4.13,0.1435,0,0,0,0,0,-1000
-"dibenzo[b,d]thiophene",NA,C12H8S,cr,Ric01,NA,2006-09-01,CGL,cal,58605,28716,48.81,47.42,133.9,-0.13,0.1595,0,0,0,0,0,-1000
-thianthrene,NA,C12H8S2,cr,Ric01,NA,2006-09-01,CGL,cal,73776,43502,55.18,52.66,150.2,12.07,0.1454,-245000,0,0,0,0,-1000
-"kerogen C415",C415,C415H698O22,cr,HRMNS09,NA,2006-10-06,CGL,cal,80405,-2865436,2128.66,2079.97,5654.1,-2007.7,12.1787,40588000,0,0,0,0,-1000
-"kerogen C406",C406,C406H528O19,cr,HRMNS09,NA,2006-10-06,CGL,cal,402917,-1829146,1781.98,1768.93,5086.4,-944.01,8.3444,20006000,0,0,0,0,-1000
-"kerogen C515",C515,C515H596O72,cr,HRMNS09,NA,2006-10-06,CGL,cal,-1248076,-4123990,2133.34,2211.5,6989.3,-3577.45,16.6957,72104000,0,0,0,0,-1000
-"kerogen C292",C292,C292H288O12,cr,HRMNS09,NA,2006-10-06,CGL,cal,528693,-684086,1124.69,1096.89,3398.2,-107.37,3.9306,2876000,0,0,0,0,-1000
-"kerogen C128",C128,C128H68O7,cr,HRMNS09,NA,2006-10-06,CGL,cal,358000,52282,383.77,390.6,1320.7,-83.82,1.5399,1360000,0,0,0,0,-1000
-iodobenzene,NA,C6H5I,cr,RG11,NA,2012-01-07,CGL,cal,41838.91,24998.088,43.714,33.396,90,3.353,0.100765,0,0,0,0,0,241.83
-"1,2-diiodobenzene",NA,C6H4I2,cr,RG11,NA,2012-01-07,CGL,cal,53776.052,41324.092,56.692,38.435,119.3,8.927,0.098972,0,0,0,0,0,296.6
-"1,3-diiodobenzene",NA,C6H4I2,cr,RG11,NA,2012-01-07,CGL,cal,50981.358,38408.222,56.286,38.435,117,8.927,0.098972,0,0,0,0,0,307.4
-"1,4-diiodobenzene",NA,C6H4I2,cr,RG11,NA,2012-01-07,CGL,cal,50981.358,38408.222,56.286,38.435,117,8.927,0.098972,0,0,0,0,0,402.2
-4-iodotoluene,NA,C7H7I,cr,RG11,NA,2012-01-07,CGL,cal,35872.132,12563.098,54.62,38.038,102.2,15.385,0.083485,-199000,0,0,0,0,306.7
-1-iodonaphthalene,NA,C10H7I,cr,RG11,NA,2012-01-07,CGL,cal,60495.698,34631.931,50.167,44.582,133.1,-10.851,0.174713,297000,0,0,0,0,280
-2-iodonaphthalene,NA,C10H7I,cr,RG11,NA,2012-01-07,CGL,cal,59628.107,34488.528,52.596,44.572,138.6,-28.659,0.218834,710000,0,0,0,0,327.5
-2-iodophenol,NA,C6H5IO,cr,RG11,NA,2012-01-07,CGL,cal,272.228,-22896.75,47,35.485,112.4,-22.794,0.171917,624300,0,0,0,0,316
+benzenethiol,NA,C6H6S,cr,Ric01,NA,2006-09-01,CGL,cal,32541,12311,41.74,36.6,84.5,-1.98,0.1257,98000,0,0,0,0,1000
+"diphenyl sulfide",NA,C12H10S,cr,Ric01,NA,2006-09-01,CGL,cal,69924,33639,58.59,54.27,146.5,-5.24,0.196,95000,0,0,0,0,1000
+phenyl-1-thiaethane,NA,C7H8S,cr,Ric01,NA,2006-09-01,CGL,cal,35347,6353,44.95,40.5,9.5,-1.99,0.1392,88000,0,0,0,0,1000
+"poly(thio-1,4-phenylene)",NA,C6H4S,cr,Ric01,NA,2006-09-01,CGL,cal,38912,23733,27.45,25.9,83.5,-3.02,0.0934,95000,0,0,0,0,1000
+thiophene,NA,C4H4S,cr,Ric01,NA,2006-09-01,CGL,cal,29081,17252,35.94,23.11,59.7,11.78,0.038,0,0,0,0,0,1000
+benzo[b]thiophene,NA,C8H6S,cr,Ric01,NA,2006-09-01,CGL,cal,45264,24392,42.33,38.65,96.8,-4.13,0.1435,0,0,0,0,0,1000
+"dibenzo[b,d]thiophene",NA,C12H8S,cr,Ric01,NA,2006-09-01,CGL,cal,58605,28716,48.81,47.42,133.9,-0.13,0.1595,0,0,0,0,0,1000
+thianthrene,NA,C12H8S2,cr,Ric01,NA,2006-09-01,CGL,cal,73776,43502,55.18,52.66,150.2,12.07,0.1454,-245000,0,0,0,0,1000
+"kerogen C415",C415,C415H698O22,cr,HRMNS09,NA,2006-10-06,CGL,cal,80405,-2865436,2128.66,2079.97,5654.1,-2007.7,12.1787,40588000,0,0,0,0,1000
+"kerogen C406",C406,C406H528O19,cr,HRMNS09,NA,2006-10-06,CGL,cal,402917,-1829146,1781.98,1768.93,5086.4,-944.01,8.3444,20006000,0,0,0,0,1000
+"kerogen C515",C515,C515H596O72,cr,HRMNS09,NA,2006-10-06,CGL,cal,-1248076,-4123990,2133.34,2211.5,6989.3,-3577.45,16.6957,72104000,0,0,0,0,1000
+"kerogen C292",C292,C292H288O12,cr,HRMNS09,NA,2006-10-06,CGL,cal,528693,-684086,1124.69,1096.89,3398.2,-107.37,3.9306,2876000,0,0,0,0,1000
+"kerogen C128",C128,C128H68O7,cr,HRMNS09,NA,2006-10-06,CGL,cal,358000,52282,383.77,390.6,1320.7,-83.82,1.5399,1360000,0,0,0,0,1000
+iodobenzene,NA,C6H5I,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,41838.91,24998.088,43.714,33.396,90,3.353,0.100765,0,0,0,0,0,241.83
+"1,2-diiodobenzene",NA,C6H4I2,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,53776.052,41324.092,56.692,38.435,119.3,8.927,0.098972,0,0,0,0,0,296.6
+"1,3-diiodobenzene",NA,C6H4I2,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,50981.358,38408.222,56.286,38.435,117,8.927,0.098972,0,0,0,0,0,307.4
+"1,4-diiodobenzene",NA,C6H4I2,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,50981.358,38408.222,56.286,38.435,117,8.927,0.098972,0,0,0,0,0,402.2
+4-iodotoluene,NA,C7H7I,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,35872.132,12563.098,54.62,38.038,102.2,15.385,0.083485,-199000,0,0,0,0,306.7
+1-iodonaphthalene,NA,C10H7I,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,60495.698,34631.931,50.167,44.582,133.1,-10.851,0.174713,297000,0,0,0,0,280
+2-iodonaphthalene,NA,C10H7I,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,59628.107,34488.528,52.596,44.572,138.6,-28.659,0.218834,710000,0,0,0,0,327.5
+2-iodophenol,NA,C6H5IO,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,272.228,-22896.75,47,35.485,112.4,-22.794,0.171917,624300,0,0,0,0,316
 3-iodophenol,NA,C6H5IO,cr,RG11,NA,2012-01-07,CGL,cal,559.034,-22609.943,47,35.485,110.1,-22.794,0.171917,624300,0,0,0,0,NA
-4-iodophenol,NA,C6H5IO,cr,RG11,NA,2012-01-07,CGL,cal,367.83,-22801.147,47,35.485,110.1,-22.794,0.171917,624300,0,0,0,0,365
-"2-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL,cal,-41260.994,-70602.294,52.187,40.17,110.2,-1.828,0.133724,189200,0,0,0,0,435.02
-"3-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL,cal,-46041.109,-75382.409,52.187,40.17,114.8,-1.828,0.133724,189200,0,0,0,0,460.3
-"4-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL,cal,-45921.606,-75262.906,52.187,40.17,115.5,-1.828,0.133724,189200,0,0,0,0,543.7
-adenine,adenine,C5H5N5,cr,LH06a,NA,2003-02-03,CGL,cal,71860,23160,36.09,34.19,91.1,0.375,0.1134,0,0,0,0,0,-1000
-guanine,guanine,C5H5N5O,cr,LH06a,NA,2003-02-03,CGL,cal,11402,-43953,38.29,37.7,100.3,2.49,0.1181,0,0,0,0,0,-1000
-cytosine,cytosine,C4H5N3O,cr,LH06a,NA,2003-02-03,CGL,cal,-10021,-52890,33,31.97,74.73,15.28,0.06597,-265000,0,0,0,0,-1000
-thymine,thymine,C5H6N2O2,cr,LH06a,NA,2003-02-03,CGL,cal,-63392,-110612,37.05,34.95,86.68,16.2,0.07537,-331000,0,0,0,0,-1000
-uracil,uracil,C4H4N2O2,cr,LH06a,NA,2003-02-03,CGL,cal,-61734,-101400,29.74,30.31,70.5,4.175,0.09267,-132000,0,0,0,0,-1000
-ribose,ribose,C5H10O5,cr,LH06a,NA,2003-02-03,CGL,cal,-177660,-250294,41.99,44.7,94.42,-7.398,0.1688,157700,0,0,0,0,-1000
-deoxyribose,deoxyribose,C5H10O4,cr,LH06a,NA,2006-08-14,CGL,cal,-142153,-207770,41.01,32.52,84.36,128.8,-0.2154,-2849000,0,0,0,0,-1000
-adenosine,adenosine,C10H13N5O4,cr,LH06a,NA,2006-08-14,CGL,cal,-48850,-156200,69.22,69.38,173.53,-3.33,0.2396,111100,0,0,0,0,-1000
-cytidine,cytidine,C9H13N3O5,cr,LH06a,NA,2006-08-14,CGL,cal,-130731,-232250,66.12,67.15,157.16,11.58,0.1922,-153900,0,0,0,0,-1000
-guanosine,guanosine,C10H13N5O5,cr,LH06a,NA,2006-08-14,CGL,cal,-109308,-223313,71.41,72.87,182.73,-1.215,0.2443,111100,0,0,0,0,-1000
-thymidine,thymidine,C10H14N2O6,cr,LH06a,NA,2006-08-14,CGL,cal,-184102,-289972,70.14,70.13,169.11,12.5,0.2016,-219900,0,0,0,0,-1000
-uridine,uridine,C9H12N2O6,cr,LH06a,NA,2006-08-14,CGL,cal,-182444,-280760,62.87,65.5,152.93,0.4697,0.2189,-20900,0,0,0,0,-1000
-deoxyadenosine,deoxyadenosine,C10H13N5O3,cr,LH06a,NA,2006-08-14,CGL,cal,-13343,-113676,78.24,57.21,163.47,132.9,-0.1446,-2896000,0,0,0,0,-1000
-deoxycytidine,deoxycytidine,C9H13N3O4,cr,LH06a,NA,2006-08-14,CGL,cal,-95224,-189726,65.14,55,147.1,147.8,-0.192,-3161000,0,0,0,0,-1000
-deoxyguanosine,deoxyguanosine,C10H13N5O4,cr,LH06a,NA,2006-08-14,CGL,cal,-73801,-180789,70.43,60.71,172.67,135,-0.1399,-2896000,0,0,0,0,-1000
-deoxythymidine,deoxythymidine,C10H14N2O5,cr,LH06a,NA,2006-08-14,CGL,cal,-148595,-247448,69.16,57.96,159.05,148.7,-0.1826,-3227000,0,0,0,0,-1000
-deoxyuridine,deoxyuridine,C9H12N2O5,cr,LH06a,NA,2006-08-14,CGL,cal,-146937,-238236,61.89,53.35,142.87,136.7,-0.1653,-3028000,0,0,0,0,-1000
-"phosphoric acid",H3PO4,H3PO4,cr,LH06a,NA,2006-08-14,CGL,cal,-268715,-306974,26.41,25.36,52.97,3.447,0.0735,0,0,0,0,0,-1000
-"citric acid",NA,C6H8O7,cr,LH06a,NA,2006-08-14,CGL,cal,-296096,-369000,60.25,53.89,124.59,11.25,0.143,0,0,0,0,0,-1000
-acetamide,NA,C2H5NO,cr,LH06b,NA,2017-03-08,CGL,cal,-45062,-75100,27.49,21.33,50.96,0.942,0.06582,67400,0,0,0,0,-1000
-pyridine,NA,C5H5N,cr,LH06b,NA,2017-03-08,CGL,cal,43991,21544,32.55,27.68,64.4,1.09,0.0892,0,0,0,0,0,-1000
-piperidine,NA,C5H11N,cr,LH06b,NA,2017-03-08,CGL,cal,24775,-24849,35.11,32.84,80.71,-13.2,0.1463,215100,0,0,0,0,-1000
-H2AMP,H2AMP,C10H14N5O7P,cr,LH06b,NA,2017-03-08,CGL,cal,-260614,-392239,86.78,85.21,214.51,3.81,0.27055,64500,0,0,0,0,-1000
-H2CMP,H2CMP,C9H14N3O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-346881,-468291,98.4,82.98,198.14,18.719,0.22311,-200500,0,0,0,0,-1000
-ribose-5-phosphate,R5P,C5H11O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-386092,-485719,50.43,60.54,135.4,-0.258,0.19969,111100,0,0,0,0,-1000
-"nicotinamide,red",NicotinamideRed,C6H8N2O,cr,LH06b,NA,2017-03-08,CGL,cal,2328,-48489,33.03,31.31,105.26,-28.967,0.18021,581500,0,0,0,0,-1000
-"nicotinamide,ox",NicotinamideOx,C6H6N2O,cr,LH06b,NA,2017-03-08,CGL,cal,5201,-34051,40.61,29.95,96.97,-20.16,0.14431,630500,0,0,0,0,-1000
-H2NicMPred,NA,C11H17N2O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-326814,-463274,74.59,82.31,0,-25.526,0.33724,646000,0,0,0,0,-1000
+4-iodophenol,NA,C6H5IO,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,367.83,-22801.147,47,35.485,110.1,-22.794,0.171917,624300,0,0,0,0,365
+"2-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,-41260.994,-70602.294,52.187,40.17,110.2,-1.828,0.133724,189200,0,0,0,0,435.02
+"3-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,-46041.109,-75382.409,52.187,40.17,114.8,-1.828,0.133724,189200,0,0,0,0,460.3
+"4-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,-45921.606,-75262.906,52.187,40.17,115.5,-1.828,0.133724,189200,0,0,0,0,543.7
+adenine,adenine,C5H5N5,cr,LH06a,NA,2003-02-03,CGL,cal,71860,23160,36.09,34.19,91.1,0.375,0.1134,0,0,0,0,0,1000
+guanine,guanine,C5H5N5O,cr,LH06a,NA,2003-02-03,CGL,cal,11402,-43953,38.29,37.7,100.3,2.49,0.1181,0,0,0,0,0,1000
+cytosine,cytosine,C4H5N3O,cr,LH06a,NA,2003-02-03,CGL,cal,-10021,-52890,33,31.97,74.73,15.28,0.06597,-265000,0,0,0,0,1000
+thymine,thymine,C5H6N2O2,cr,LH06a,NA,2003-02-03,CGL,cal,-63392,-110612,37.05,34.95,86.68,16.2,0.07537,-331000,0,0,0,0,1000
+uracil,uracil,C4H4N2O2,cr,LH06a,NA,2003-02-03,CGL,cal,-61734,-101400,29.74,30.31,70.5,4.175,0.09267,-132000,0,0,0,0,1000
+ribose,ribose,C5H10O5,cr,LH06a,NA,2003-02-03,CGL,cal,-177660,-250294,41.99,44.7,94.42,-7.398,0.1688,157700,0,0,0,0,1000
+deoxyribose,deoxyribose,C5H10O4,cr,LH06a,NA,2006-08-14,CGL,cal,-142153,-207770,41.01,32.52,84.36,128.8,-0.2154,-2849000,0,0,0,0,1000
+adenosine,adenosine,C10H13N5O4,cr,LH06a,NA,2006-08-14,CGL,cal,-48850,-156200,69.22,69.38,173.53,-3.33,0.2396,111100,0,0,0,0,1000
+cytidine,cytidine,C9H13N3O5,cr,LH06a,NA,2006-08-14,CGL,cal,-130731,-232250,66.12,67.15,157.16,11.58,0.1922,-153900,0,0,0,0,1000
+guanosine,guanosine,C10H13N5O5,cr,LH06a,NA,2006-08-14,CGL,cal,-109308,-223313,71.41,72.87,182.73,-1.215,0.2443,111100,0,0,0,0,1000
+thymidine,thymidine,C10H14N2O6,cr,LH06a,NA,2006-08-14,CGL,cal,-184102,-289972,70.14,70.13,169.11,12.5,0.2016,-219900,0,0,0,0,1000
+uridine,uridine,C9H12N2O6,cr,LH06a,NA,2006-08-14,CGL,cal,-182444,-280760,62.87,65.5,152.93,0.4697,0.2189,-20900,0,0,0,0,1000
+deoxyadenosine,deoxyadenosine,C10H13N5O3,cr,LH06a,NA,2006-08-14,CGL,cal,-13343,-113676,78.24,57.21,163.47,132.9,-0.1446,-2896000,0,0,0,0,1000
+deoxycytidine,deoxycytidine,C9H13N3O4,cr,LH06a,NA,2006-08-14,CGL,cal,-95224,-189726,65.14,55,147.1,147.8,-0.192,-3161000,0,0,0,0,1000
+deoxyguanosine,deoxyguanosine,C10H13N5O4,cr,LH06a,NA,2006-08-14,CGL,cal,-73801,-180789,70.43,60.71,172.67,135,-0.1399,-2896000,0,0,0,0,1000
+deoxythymidine,deoxythymidine,C10H14N2O5,cr,LH06a,NA,2006-08-14,CGL,cal,-148595,-247448,69.16,57.96,159.05,148.7,-0.1826,-3227000,0,0,0,0,1000
+deoxyuridine,deoxyuridine,C9H12N2O5,cr,LH06a,NA,2006-08-14,CGL,cal,-146937,-238236,61.89,53.35,142.87,136.7,-0.1653,-3028000,0,0,0,0,1000
+"phosphoric acid",H3PO4,H3PO4,cr,LH06a,NA,2006-08-14,CGL,cal,-268715,-306974,26.41,25.36,52.97,3.447,0.0735,0,0,0,0,0,1000
+"citric acid",NA,C6H8O7,cr,LH06a,NA,2006-08-14,CGL,cal,-296096,-369000,60.25,53.89,124.59,11.25,0.143,0,0,0,0,0,1000
+acetamide,NA,C2H5NO,cr,LH06b,NA,2017-03-08,CGL,cal,-45062,-75100,27.49,21.33,50.96,0.942,0.06582,67400,0,0,0,0,1000
+pyridine,NA,C5H5N,cr,LH06b,NA,2017-03-08,CGL,cal,43991,21544,32.55,27.68,64.4,1.09,0.0892,0,0,0,0,0,1000
+piperidine,NA,C5H11N,cr,LH06b,NA,2017-03-08,CGL,cal,24775,-24849,35.11,32.84,80.71,-13.2,0.1463,215100,0,0,0,0,1000
+H2AMP,H2AMP,C10H14N5O7P,cr,LH06b,NA,2017-03-08,CGL,cal,-260614,-392239,86.78,85.21,214.51,3.81,0.27055,64500,0,0,0,0,1000
+H2CMP,H2CMP,C9H14N3O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-346881,-468291,98.4,82.98,198.14,18.719,0.22311,-200500,0,0,0,0,1000
+ribose-5-phosphate,R5P,C5H11O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-386092,-485719,50.43,60.54,135.4,-0.258,0.19969,111100,0,0,0,0,1000
+"nicotinamide,red",NicotinamideRed,C6H8N2O,cr,LH06b,NA,2017-03-08,CGL,cal,2328,-48489,33.03,31.31,105.26,-28.967,0.18021,581500,0,0,0,0,1000
+"nicotinamide,ox",NicotinamideOx,C6H6N2O,cr,LH06b,NA,2017-03-08,CGL,cal,5201,-34051,40.61,29.95,96.97,-20.16,0.14431,630500,0,0,0,0,1000
+H2NicMPred,NA,C11H17N2O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-326814,-463274,74.59,82.31,0,-25.526,0.33724,646000,0,0,0,0,1000
 [Ala],NA,CH3,cr,LD12,NA,2011-05-25,CGL,cal,-2310.9,-13269.6,11.47,12.72,14.55,-3.052,0.05289,0,0,0,0,0,NA
 [Arg],NA,C4H10N3,cr,LD12,NA,2011-05-25,CGL,cal,28800.2,-27820.3,40.49,39.27,63.93,-3.408,0.14312,0,0,0,0,0,NA
 [Asn],NA,C2H4NO,cr,LD12,NA,2011-05-25,CGL,cal,-40344.2,-67280.1,22.3,21.86,30.51,-1.884,0.07964,0,0,0,0,0,NA
diff --git a/inst/extdata/OBIGT/organic_gas.csv b/inst/extdata/OBIGT/organic_gas.csv
index 91d97a3..c13306f 100644
--- a/inst/extdata/OBIGT/organic_gas.csv
+++ b/inst/extdata/OBIGT/organic_gas.csv
@@ -1,232 +1,232 @@
 name,abbrv,formula,state,ref1,ref2,date,model,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
-methane,CH4,CH4,gas,WEP+82,Kel60,1987-12-15,CGL,cal,-12122.4,-17880,44.518,NA,0,5.65,0.01144,-46000,0,0,0,0,-1500
-"carbon monoxide",CO,CO,gas,Sho93.1,NA,1993-03-18,CGL,cal,-32784,-26416,47.245,6.965,0,6.79,0.00098,-11000,0,0,0,0,-5000
-ethylene,C2H4,C2H4,gas,Sho93.1,NA,1993-09-22,CGL,cal,16280,12500,52.45,10.41,0,8.35,0.00015,-229000,0,0,0,0,-1000
-phenol,C6H6O,C6H6O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-7860,-23030,75.4,24.5,0,30.424,0.027016,-1243100,0,0,0,0,-1000
-ortho-cresol,C7H8O,C7H8O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-8860,-30740,85.5,30.9,0,33.455,0.037071,-1208800,0,0,0,0,-1000
-meta-cresol,C7H8O,C7H8O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-9690,-31630,85.3,29.2,0,33.367,0.037017,-1347200,0,0,0,0,-1000
-para-cresol,C7H8O,C7H8O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-7380,-29970,83.2,29.5,0,32.661,0.037582,-1278200,0,0,0,0,-1000
-"2,3-dimethylphenol","2,3DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-6884,-37996,87.2,38.1,0,38.808,0.047072,-1312900,0,0,0,0,-1000
-"2,4-dimethylphenol","2,4DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-9393,-38296,94.6,36.6,0,36.342,0.047637,-1243900,0,0,0,0,-1000
-"2,5-dimethylphenol","2,5DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-7951,-38296,89.7,36.6,0,37.288,0.047072,-1312900,0,0,0,0,-1000
-"2,6-dimethylphenol","2,6DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-7757,-37996,90.1,38.1,0,37.236,0.047126,-1174500,0,0,0,0,-1000
-"3,4-dimethylphenol","3,4DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-7656,-38296,88.8,36.6,0,37.914,0.047583,-1382300,0,0,0,0,-1000
-"3,5-dimethylphenol","3,5DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-8078,-38296,88.2,35.4,0,37.67,0.047018,-1451300,0,0,0,0,-1000
-ethane,NA,C2H6,gas,HOKR98,NA,2006-08-30,CGL,cal,-7887,-20201,55.14,12.51,0,1.59,0.0404,0,0,-1.263E-05,0,0,-1000
-propane,NA,C3H8,gas,HOKR98,NA,2006-08-30,CGL,cal,-5886,-25132,64.5,17.58,0,0.13,0.0659,0,0,-2.475E-05,0,0,-1000
-butane,NA,C4H10,gas,HOKR98,NA,2006-08-30,CGL,cal,-3887,-30062,73.86,23.53,0,0.97,0.0854,0,0,-3.264E-05,0,0,-1000
-pentane,NA,C5H12,gas,HOKR98,NA,2006-08-30,CGL,cal,-1886,-34993,83.22,28.65,0,0.67,0.1056,0,0,-3.939E-05,0,0,-1000
-hexane,NA,C6H14,gas,HOKR98,NA,2006-08-30,CGL,cal,112,-39924,92.58,34.03,0,0.1,0.1289,0,0,-5.062E-05,0,0,-1000
-heptane,NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,2114,-44854,101.94,39.44,0,-0.37,0.1518,0,0,-6.135E-05,0,0,-1000
-octane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,4112,-49785,111.3,44.84,0,-0.91,0.175,0,0,-7.232E-05,0,0,-1000
-nonane,NA,C9H20,gas,HOKR98,NA,2006-08-30,CGL,cal,6113,-54716,120.66,50.24,0,-1.45,0.1982,0,0,-8.329E-05,0,0,-1000
-decane,NA,C10H22,gas,HOKR98,NA,2006-08-30,CGL,cal,8115,-59646,130.01,55.64,0,-1.99,0.2214,0,0,-9.426E-05,0,0,-1000
-undecane,NA,C11H24,gas,HOKR98,NA,2006-08-30,CGL,cal,10116,-64577,139.37,61.04,0,-2.53,0.2446,0,0,-0.00010523,0,0,-1000
-dodecane,NA,C12H26,gas,HOKR98,NA,2006-08-30,CGL,cal,12114,-69508,148.73,66.45,0,-3.07,0.2678,0,0,-0.0001162,0,0,-1000
-tridecane,NA,C13H28,gas,HOKR98,NA,2006-08-30,CGL,cal,14115,-74439,158.09,71.85,0,-3.61,0.291,0,0,-0.00012717,0,0,-1000
-tetradecane,NA,C14H30,gas,HOKR98,NA,2006-08-30,CGL,cal,16114,-79369,167.45,77.25,0,-4.15,0.3142,0,0,-0.00013814,0,0,-1000
-pentadecane,NA,C15H32,gas,HOKR98,NA,2006-08-30,CGL,cal,18115,-84300,176.81,82.65,0,-4.69,0.3374,0,0,-0.00014911,0,0,-1000
-hexadecane,NA,C16H34,gas,HOKR98,NA,2006-08-30,CGL,cal,20113,-89231,186.17,88.06,0,-5.22,0.3606,0,0,-0.00016008,0,0,-1000
-heptadecane,NA,C17H36,gas,HOKR98,NA,2006-08-30,CGL,cal,22115,-94161,195.53,93.46,0,-5.76,0.3838,0,0,-0.00017105,0,0,-1000
-octadecane,NA,C18H38,gas,HOKR98,NA,2006-08-30,CGL,cal,24113,-99092,204.89,98.87,0,-6.3,0.407,0,0,-0.00018202,0,0,-1000
-nonadecane,NA,C19H40,gas,HOKR98,NA,2006-08-30,CGL,cal,26114,-104023,214.25,104.27,0,-6.84,0.4302,0,0,-0.00019299,0,0,-1000
-eicosane,NA,C20H42,gas,HOKR98,NA,2006-08-30,CGL,cal,28115,-108953,223.6,109.67,0,-7.38,0.4534,0,0,-0.00020396,0,0,-1000
-heneicosane,NA,C21H44,gas,HOKR98,NA,2006-08-30,CGL,cal,30116,-113884,232.96,115.07,0,-7.92,0.4766,0,0,-0.00021493,0,0,-1000
-docosane,NA,C22H46,gas,HOKR98,NA,2006-08-30,CGL,cal,32114,-118815,242.32,120.47,0,-8.46,0.4998,0,0,-0.0002259,0,0,-1000
-tricosane,NA,C23H48,gas,HOKR98,NA,2006-08-30,CGL,cal,34115,-123746,251.68,125.88,0,-9,0.523,0,0,-0.00023687,0,0,-1000
-tetracosane,NA,C24H50,gas,HOKR98,NA,2006-08-30,CGL,cal,36114,-128676,261.04,131.28,0,-9.54,0.5462,0,0,-0.00024784,0,0,-1000
-pentacosane,NA,C25H52,gas,HOKR98,NA,2006-08-30,CGL,cal,38115,-133607,270.4,136.68,0,-10.08,0.5694,0,0,-0.00025881,0,0,-1000
-hexacosane,NA,C26H54,gas,HOKR98,NA,2006-08-30,CGL,cal,40113,-138538,279.76,142.09,0,-10.61,0.5926,0,0,-0.00026978,0,0,-1000
-heptacosane,NA,C27H56,gas,HOKR98,NA,2006-08-30,CGL,cal,42115,-143468,289.12,147.49,0,-11.15,0.6158,0,0,-0.00028075,0,0,-1000
-octacosane,NA,C28H58,gas,HOKR98,NA,2006-08-30,CGL,cal,44113,-148399,298.48,152.9,0,-11.69,0.639,0,0,-0.00029172,0,0,-1000
-nonacosane,NA,C29H60,gas,HOKR98,NA,2006-08-30,CGL,cal,46114,-153330,307.84,158.3,0,-12.23,0.6622,0,0,-0.00030269,0,0,-1000
-triacontane,NA,C30H62,gas,HOKR98,NA,2006-08-30,CGL,cal,48116,-158260,317.19,163.7,0,-12.77,0.6854,0,0,-0.00031366,0,0,-1000
-hentriacontane,NA,C31H64,gas,HOKR98,NA,2006-08-30,CGL,cal,50117,-163191,326.55,169.1,0,-13.31,0.7086,0,0,-0.00032463,0,0,-1000
-dotriacontane,NA,C32H66,gas,HOKR98,NA,2006-08-30,CGL,cal,52115,-168122,335.91,174.5,0,-13.85,0.7318,0,0,-0.0003356,0,0,-1000
-tritriacontane,NA,C33H68,gas,HOKR98,NA,2006-08-30,CGL,cal,54116,-173053,345.27,179.91,0,-14.39,0.755,0,0,-0.00034657,0,0,-1000
-tetratriacontane,NA,C34H70,gas,HOKR98,NA,2006-08-30,CGL,cal,56115,-177983,354.63,185.31,0,-14.93,0.7782,0,0,-0.00035754,0,0,-1000
-pentatriacontane,NA,C35H72,gas,HOKR98,NA,2006-08-30,CGL,cal,58116,-182914,363.99,190.71,0,-15.47,0.8014,0,0,-0.00036851,0,0,-1000
-hexatriacontane,NA,C36H74,gas,HOKR98,NA,2006-08-30,CGL,cal,60114,-187845,373.35,196.12,0,-16,0.8246,0,0,-0.00037948,0,0,-1000
-heptatriacontane,NA,C37H76,gas,HOKR98,NA,2006-08-30,CGL,cal,62116,-192775,382.71,201.52,0,-16.54,0.8478,0,0,-0.00039045,0,0,-1000
-octatriacontane,NA,C38H78,gas,HOKR98,NA,2006-08-30,CGL,cal,64114,-197706,392.07,206.93,0,-17.08,0.871,0,0,-0.00040142,0,0,-1000
-nonatriacontane,NA,C39H80,gas,HOKR98,NA,2006-08-30,CGL,cal,66115,-202637,401.43,212.33,0,-17.62,0.8942,0,0,-0.00041239,0,0,-1000
-tetracontane,NA,C40H82,gas,HOKR98,NA,2006-08-30,CGL,cal,68117,-207567,410.78,217.73,0,-18.16,0.9174,0,0,-0.00042336,0,0,-1000
-2-methylpropane,NA,C4H10,gas,HOKR98,NA,2006-08-30,CGL,cal,-4807,-32201,69.77,23.14,0,0.06,0.0866,0,0,-3.083E-05,0,0,-1000
-2-methylbutane,NA,C5H12,gas,HOKR98,NA,2006-08-30,CGL,cal,-2919,-36592,81.32,28.55,0,-0.48,0.1098,0,0,-4.18E-05,0,0,-1000
-2-methylpentane,NA,C6H14,gas,HOKR98,NA,2006-08-30,CGL,cal,-921,-41523,90.68,33.95,0,-1.01,0.133,0,0,-5.277E-05,0,0,-1000
-2-methylhexane,NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,1081,-46453,100.04,39.35,0,-1.55,0.1562,0,0,-6.374E-05,0,0,-1000
-2-methylheptane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,3078,-51384,109.4,44.76,0,-2.09,0.1794,0,0,-7.471E-05,0,0,-1000
-2-methyloctane,NA,C9H20,gas,HOKR98,NA,2006-08-30,CGL,cal,5080,-56315,118.76,50.16,0,-2.63,0.2026,0,0,-8.568E-05,0,0,-1000
-2-methylnonane,NA,C10H22,gas,HOKR98,NA,2006-08-30,CGL,cal,7082,-61245,128.11,55.56,0,-3.17,0.2258,0,0,-9.665E-05,0,0,-1000
-2-methyldecane,NA,C11H24,gas,HOKR98,NA,2006-08-30,CGL,cal,9083,-66176,137.47,60.96,0,-3.71,0.249,0,0,-0.00010762,0,0,-1000
-2-methylundecane,NA,C12H26,gas,HOKR98,NA,2006-08-30,CGL,cal,11081,-71107,146.83,66.36,0,-4.25,0.2722,0,0,-0.00011859,0,0,-1000
-2-methyldodecane,NA,C13H28,gas,HOKR98,NA,2006-08-30,CGL,cal,13083,-76037,156.19,71.77,0,-4.79,0.2954,0,0,-0.00012956,0,0,-1000
-2-methyltridecane,NA,C14H30,gas,HOKR98,NA,2006-08-30,CGL,cal,15081,-80968,165.55,77.17,0,-5.33,0.3186,0,0,-0.00014053,0,0,-1000
-2-methyltetradecane,NA,C15H32,gas,HOKR98,NA,2006-08-30,CGL,cal,17082,-85899,174.91,82.57,0,-5.87,0.3418,0,0,-0.0001515,0,0,-1000
-2-methylpentadecane,NA,C16H34,gas,HOKR98,NA,2006-08-30,CGL,cal,19080,-90830,184.27,87.98,0,-6.4,0.365,0,0,-0.00016247,0,0,-1000
-2-methylhexadecane,NA,C17H36,gas,HOKR98,NA,2006-08-30,CGL,cal,21082,-95760,193.63,93.38,0,-6.94,0.3882,0,0,-0.00017344,0,0,-1000
-2-methylheptadecane,NA,C18H38,gas,HOKR98,NA,2006-08-30,CGL,cal,23080,-100691,202.99,98.79,0,-7.48,0.4114,0,0,-0.00018441,0,0,-1000
-2-methyloctadecane,NA,C19H40,gas,HOKR98,NA,2006-08-30,CGL,cal,25081,-105622,212.35,104.19,0,-8.02,0.4346,0,0,-0.00019538,0,0,-1000
-2-methylnonadecane,NA,C20H42,gas,HOKR98,NA,2006-08-30,CGL,cal,27083,-110552,221.7,109.59,0,-8.56,0.4578,0,0,-0.00020635,0,0,-1000
-3-methylpentane,NA,C6H14,gas,HOKR98,NA,2006-08-30,CGL,cal,-791,-40982,92.06,33.65,0,-1.62,0.1343,0,0,-5.371E-05,0,0,-1000
-3-methylhexane,NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,1210,-45913,101.42,39.05,0,-2.16,0.1575,0,0,-6.468E-05,0,0,-1000
-3-methylheptane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,3208,-50844,110.78,44.45,0,-2.7,0.1807,0,0,-7.565E-05,0,0,-1000
-3-methyloctane,NA,C9H20,gas,HOKR98,NA,2006-08-30,CGL,cal,5212,-55775,120.13,49.85,0,-3.24,0.2039,0,0,-8.662E-05,0,0,-1000
-3-methylnonane,NA,C10H22,gas,HOKR98,NA,2006-08-30,CGL,cal,7211,-60705,129.49,55.25,0,-3.78,0.2271,0,0,-9.759E-05,0,0,-1000
-3-methyldecane,NA,C11H24,gas,HOKR98,NA,2006-08-30,CGL,cal,9212,-65636,138.85,60.66,0,-4.32,0.2503,0,0,-0.00010856,0,0,-1000
-3-methylundecane,NA,C12H26,gas,HOKR98,NA,2006-08-30,CGL,cal,11210,-70567,148.21,66.06,0,-4.86,0.2735,0,0,-0.00011953,0,0,-1000
-3-methyldodecane,NA,C13H28,gas,HOKR98,NA,2006-08-30,CGL,cal,13212,-75497,157.57,71.46,0,-5.4,0.2967,0,0,-0.0001305,0,0,-1000
-3-methyltridecane,NA,C14H30,gas,HOKR98,NA,2006-08-30,CGL,cal,15210,-80428,166.93,76.86,0,-5.94,0.3199,0,0,-0.00014147,0,0,-1000
-3-methyltetradecane,NA,C15H32,gas,HOKR98,NA,2006-08-30,CGL,cal,17211,-85359,176.29,82.26,0,-6.48,0.3431,0,0,-0.00015244,0,0,-1000
-3-methylpentadecane,NA,C16H34,gas,HOKR98,NA,2006-08-30,CGL,cal,19210,-90289,185.65,87.68,0,-7.01,0.3663,0,0,-0.00016341,0,0,-1000
-3-methylhexadecane,NA,C17H36,gas,HOKR98,NA,2006-08-30,CGL,cal,21211,-95220,195.01,93.08,0,-7.55,0.3895,0,0,-0.00017438,0,0,-1000
-3-methylheptadecane,NA,C18H38,gas,HOKR98,NA,2006-08-30,CGL,cal,23209,-100151,204.37,98.48,0,-8.09,0.4127,0,0,-0.00018535,0,0,-1000
-3-methyloctadecane,NA,C19H40,gas,HOKR98,NA,2006-08-30,CGL,cal,25213,-105082,213.72,103.88,0,-8.63,0.4359,0,0,-0.00019632,0,0,-1000
-3-methylnonadecane,NA,C20H42,gas,HOKR98,NA,2006-08-30,CGL,cal,27212,-110012,223.08,109.28,0,-9.17,0.4591,0,0,-0.00020729,0,0,-1000
-"2,3-dimethylpentane",NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,592,-47512,98.13,38.48,0,-4.35,0.1641,0,0,-6.86E-05,0,0,-1000
-4-methylpentane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,4031,-50844,108.02,44.71,0,-3.31,0.1846,0,0,-7.9E-05,0,0,-1000
-cyclopropane,NA,C3H6,gas,HOKR98,NA,2006-08-30,CGL,cal,24965,12729,56.78,13.37,0,-4.98,0.0711,0,0,-3.205E-05,0,0,-1000
-cyclobutane,NA,C4H8,gas,HOKR98,NA,2006-08-30,CGL,cal,26745,6781,63.46,17.23,0,-7.15,0.0936,0,0,-3.966E-05,0,0,-1000
-cyclopentane,NA,C5H10,gas,HOKR98,NA,2006-08-30,CGL,cal,9468,-18260,70.03,19.81,0,-11.57,0.1201,0,0,-4.984E-05,0,0,-1000
-cyclohexane,NA,C6H12,gas,HOKR98,NA,2006-08-30,CGL,cal,7644,-29422,71.31,25.28,0,-13.04,0.1456,0,0,-5.722E-05,0,0,-1000
-cycloheptane,NA,C7H14,gas,HOKR98,NA,2006-08-30,CGL,cal,15427,-28219,81.85,29.37,0,-15.97,0.1734,0,0,-7.149E-05,0,0,-1000
-cyclooctane,NA,C8H16,gas,HOKR98,NA,2006-08-30,CGL,cal,21895,-29730,87.69,33.45,0,-19.06,0.2018,0,0,-8.612E-05,0,0,-1000
-methylcyclopentane,NA,C6H12,gas,HOKR98,NA,2006-08-30,CGL,cal,8147,-25970,81.2,26.2,0,-9.91,0.1382,0,0,-5.73E-05,0,0,-1000
-methylcyclohexane,NA,C7H14,gas,HOKR98,NA,2006-08-30,CGL,cal,7836,-35667,82.33,32.2,0,-12.05,0.1692,0,0,-6.97E-05,0,0,-1000
-toluene,NA,C7H8,gas,HOKR98,NA,2006-08-30,CGL,cal,29471,12053,76.12,24.83,0,-7.04,0.1236,0,0,-5.604E-05,0,0,-1000
-"1,2-dimethylbenzene",NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,29478,4603,83.71,31.34,0,-3.38,0.1336,0,0,-5.751E-05,0,0,-1000
-"1,3-dimethylbenzene",NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,28848,4152,84.31,30.06,0,-5.39,0.1363,0,0,-5.834E-05,0,0,-1000
-"1,4-dimethylbenzene",NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,28998,4302,84.31,30.13,0,-6.09,0.1397,0,0,-6.11E-05,0,0,-1000
-"1,2,3-trimethylbenzene",NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,29337,-2997,91.3,38.01,0,-0.68,0.1487,0,0,-6.35E-05,0,0,-1000
-"1,2,4-trimethylbenzene",NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,28446,-3298,93.28,35.74,0,-5.25,0.1572,0,0,-6.612E-05,0,0,-1000
-"1,3,5-trimethylbenzene",NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,28726,-3901,90.32,35.24,0,-4.23,0.1508,0,0,-6.179E-05,0,0,-1000
-"1,2,3,4-tetramethylbenzene",NA,C10H14,gas,HOKR98,NA,2006-08-30,CGL,cal,29190,-10598,98.98,44.91,0,1.98,0.1648,0,0,-6.983E-05,0,0,-1000
-pentamethylbenzene,NA,C11H16,gas,HOKR98,NA,2006-08-30,CGL,cal,28900,-18348,106.49,52.02,0,4.62,0.1818,0,0,-7.65E-05,0,0,-1000
-hexamethylbenzene,NA,C12H18,gas,HOKR98,NA,2006-08-30,CGL,cal,30297,-25648,109.92,59.37,0,7.22,0.1998,0,0,-8.351E-05,0,0,-1000
-benzene,NA,C6H6,gas,HOKR98,NA,2006-08-30,CGL,cal,31003,19804,64.37,19.75,0,-7.78,0.1077,0,0,-5.153E-05,0,0,-1000
-ethylbenzene,NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,31049,6953,86.32,30.45,0,-7.08,0.1454,0,0,-6.551E-05,0,0,-1000
-n-propylbenzene,NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,33050,2022,95.68,36.4,0,-6.46,0.1662,0,0,-7.529E-05,0,0,-1000
-n-butylbenzene,NA,C10H14,gas,HOKR98,NA,2006-08-30,CGL,cal,35048,-2909,105.04,41.53,0,-6.6,0.1854,0,0,-8.042E-05,0,0,-1000
-n-pentylbenzene,NA,C11H16,gas,HOKR98,NA,2006-08-30,CGL,cal,37049,-7840,114.4,46.93,0,-7.14,0.2086,0,0,-9.139E-05,0,0,-1000
-n-hexylbenzene,NA,C12H18,gas,HOKR98,NA,2006-08-30,CGL,cal,39051,-12770,123.75,52.33,0,-7.68,0.2318,0,0,-0.00010236,0,0,-1000
-n-heptylbenzene,NA,C13H20,gas,HOKR98,NA,2006-08-30,CGL,cal,41052,-17701,133.11,57.73,0,-8.22,0.255,0,0,-0.00011333,0,0,-1000
-n-octylbenzene,NA,C14H22,gas,HOKR98,NA,2006-08-30,CGL,cal,43050,-22632,142.47,63.14,0,-8.76,0.2782,0,0,-0.0001243,0,0,-1000
-n-nonylbenzene,NA,C15H24,gas,HOKR98,NA,2006-08-30,CGL,cal,45052,-27562,151.83,68.54,0,-9.3,0.3014,0,0,-0.00013527,0,0,-1000
-n-decylbenzene,NA,C16H26,gas,HOKR98,NA,2006-08-30,CGL,cal,47050,-32493,161.19,73.95,0,-9.83,0.3246,0,0,-0.00014624,0,0,-1000
-n-undecylbenzene,NA,C17H28,gas,HOKR98,NA,2006-08-30,CGL,cal,49051,-37424,170.55,79.35,0,-10.37,0.3478,0,0,-0.00015721,0,0,-1000
-n-dodecylbenzene,NA,C18H30,gas,HOKR98,NA,2006-08-30,CGL,cal,51050,-42354,179.91,84.75,0,-10.91,0.371,0,0,-0.00016818,0,0,-1000
-n-tridecylbenzene,NA,C19H32,gas,HOKR98,NA,2006-08-30,CGL,cal,53051,-47285,189.27,90.16,0,-11.45,0.3942,0,0,-0.00017915,0,0,-1000
-n-tetradecylbenzene,NA,C20H34,gas,HOKR98,NA,2006-08-30,CGL,cal,55049,-52216,198.63,95.56,0,-11.99,0.4174,0,0,-0.00019012,0,0,-1000
-methanol,NA,CH3OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-38929,-48181,57.32,10.5,0,3.87,0.0241,0,0,-6.2E-06,0,0,-1000
-ethanol,NA,C2H5OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-40162,-56044,67.69,15.45,0,2.04,0.0507,0,0,-1.919E-05,0,0,-1000
-n-propanol,NA,C3H7OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-38164,-60975,77.05,20.56,0,0.68,0.076,0,0,-3.122E-05,0,0,-1000
-n-butanol,NA,C4H9OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-36163,-65906,86.41,25.69,0,-0.38,0.1001,0,0,-4.252E-05,0,0,-1000
-n-pentanol,NA,C5H11OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-34165,-70837,95.77,31.09,0,-0.92,0.1233,0,0,-5.349E-05,0,0,-1000
-n-hexanol,NA,C6H13OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-32163,-75767,105.13,36.5,0,-1.45,0.1465,0,0,-6.446E-05,0,0,-1000
-n-heptanol,NA,C7H15OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-30165,-80698,114.49,41.9,0,-1.99,0.1697,0,0,-7.543E-05,0,0,-1000
-n-octanol,NA,C8H17OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-28164,-85629,123.85,47.3,0,-2.53,0.1929,0,0,-8.64E-05,0,0,-1000
-n-nonanol,NA,C9H19OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-26165,-90559,133.21,52.7,0,-3.07,0.2161,0,0,-9.737E-05,0,0,-1000
-n-decanol,NA,C10H21OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-24164,-95490,142.57,58.11,0,-3.61,0.2393,0,0,-0.00010834,0,0,-1000
-n-undecanol,NA,C11H23OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-22166,-100421,151.93,63.51,0,-4.15,0.2625,0,0,-0.00011931,0,0,-1000
-n-dodecanol,NA,C12H25OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-20161,-105351,161.28,68.91,0,-4.69,0.2857,0,0,-0.00013028,0,0,-1000
-n-tridecanol,NA,C13H27OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-18163,-110282,170.64,74.31,0,-5.23,0.3089,0,0,-0.00014125,0,0,-1000
-n-tetradecanol,NA,C14H29OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-16162,-115213,180,79.71,0,-5.77,0.3321,0,0,-0.00015222,0,0,-1000
-n-pentadecanol,NA,C15H31OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-14164,-120114,189.36,85.12,0,-6.31,0.3553,0,0,-0.00016319,0,0,-1000
-n-hexadecanol,NA,C16H33OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-12162,-125074,198.72,90.53,0,-6.84,0.3785,0,0,-0.00017416,0,0,-1000
-n-heptadecanol,NA,C17H35OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-10164,-130005,208.08,95.93,0,-7.38,0.4017,0,0,-0.00018513,0,0,-1000
-n-octadecanol,NA,C18H37OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-8163,-134936,217.44,101.33,0,-7.92,0.4249,0,0,-0.0001961,0,0,-1000
-n-nonadecanol,NA,C19H39OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-6164,-139866,226.8,106.73,0,-8.46,0.4481,0,0,-0.00020707,0,0,-1000
-n-eicosanol,NA,C20H41OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-4163,-144797,236.16,112.14,0,-9,0.4713,0,0,-0.00021804,0,0,-1000
-methanethiol,NA,CH3SH,gas,HOKR98,NA,2006-08-30,CGL,cal,-2568,-5645,61.18,12.01,0,4.88,0.0266,0,0,-9.03E-06,0,0,-1000
-ethanethiol,NA,C2H5SH,gas,HOKR98,NA,2006-08-30,CGL,cal,-1368,-11183,71.18,17.44,0,4.43,0.0494,0,0,-1.929E-05,0,0,-1000
-n-propanethiol,NA,C3H7SH,gas,HOKR98,NA,2006-08-30,CGL,cal,633,-16114,80.54,22.67,0,4.2,0.0698,0,0,-2.629E-05,0,0,-1000
-n-butanethiol,NA,C4H9SH,gas,HOKR98,NA,2006-08-30,CGL,cal,2631,-21045,89.9,28.24,0,4.91,0.087,0,0,-2.94E-05,0,0,-1000
-n-pentanethiol,NA,C5H11SH,gas,HOKR98,NA,2006-08-30,CGL,cal,4633,-25976,99.26,33.75,0,5.07,0.1075,0,0,-3.793E-05,0,0,-1000
-n-hexanethiol,NA,C6H13SH,gas,HOKR98,NA,2006-08-30,CGL,cal,6631,-30906,108.62,39.11,0,4.43,0.1309,0,0,-4.892E-05,0,0,-1000
-n-heptanethiol,NA,C7H15SH,gas,HOKR98,NA,2006-08-30,CGL,cal,8632,-35837,117.98,44.51,0,3.89,0.1541,0,0,-5.989E-05,0,0,-1000
-n-octanethiol,NA,C8H17SH,gas,HOKR98,NA,2006-08-30,CGL,cal,10630,-40768,127.34,49.91,0,3.35,0.1773,0,0,-7.086E-05,0,0,-1000
-n-nonanethiol,NA,C9H19SH,gas,HOKR98,NA,2006-08-30,CGL,cal,12632,-45698,136.7,55.31,0,2.81,0.2005,0,0,-8.183E-05,0,0,-1000
-n-decanethiol,NA,C10H21SH,gas,HOKR98,NA,2006-08-30,CGL,cal,14630,-50629,146.06,60.72,0,2.27,0.2237,0,0,-9.28E-05,0,0,-1000
-n-undecanethiol,NA,C11H23SH,gas,HOKR98,NA,2006-08-30,CGL,cal,16631,-55560,155.42,66.12,0,1.73,0.2469,0,0,-0.00010377,0,0,-1000
-n-dodecanethiol,NA,C12H25SH,gas,HOKR98,NA,2006-08-30,CGL,cal,18633,-60490,164.77,71.52,0,1.19,0.2701,0,0,-0.00011474,0,0,-1000
-n-tridecanethiol,NA,C13H27SH,gas,HOKR98,NA,2006-08-30,CGL,cal,20634,-65421,174.13,76.92,0,0.65,0.2933,0,0,-0.00012571,0,0,-1000
-n-tetradecanethiol,NA,C14H29SH,gas,HOKR98,NA,2006-08-30,CGL,cal,22632,-70352,183.49,82.32,0,0.11,0.3165,0,0,-0.00013668,0,0,-1000
-n-pentadecanethiol,NA,C15H31SH,gas,HOKR98,NA,2006-08-30,CGL,cal,24634,-75283,192.85,87.73,0,-0.43,0.3397,0,0,-0.00014765,0,0,-1000
-n-hexadecanethiol,NA,C16H33SH,gas,HOKR98,NA,2006-08-30,CGL,cal,26632,-80213,202.21,93.14,0,-0.96,0.3629,0,0,-0.00015862,0,0,-1000
-n-heptadecanethiol,NA,C17H35SH,gas,HOKR98,NA,2006-08-30,CGL,cal,28633,-85144,211.57,98.54,0,-1.5,0.3861,0,0,-0.00016959,0,0,-1000
-n-octadecanethiol,NA,C18H37SH,gas,HOKR98,NA,2006-08-30,CGL,cal,30631,-90075,220.93,103.94,0,-2.04,0.4093,0,0,-0.00018056,0,0,-1000
-n-nonadecanethiol,NA,C19H39SH,gas,HOKR98,NA,2006-08-30,CGL,cal,32633,-95005,230.29,109.34,0,-2.58,0.4325,0,0,-0.00019153,0,0,-1000
-n-eicosanethiol,NA,C20H41SH,gas,HOKR98,NA,2006-08-30,CGL,cal,34631,-99936,239.65,114.75,0,-3.12,0.4557,0,0,-0.0002025,0,0,-1000
-thiophenol,NA,C6H6S,gas,HOKR98,NA,2006-08-30,CGL,cal,35525,26864,80.54,25.11,0,-3.32,0.1113,0,0,-5.35E-05,0,0,-1000
-acetone,NA,C3H6O,gas,HOKR98,NA,2006-08-30,CGL,cal,-36463,-51910,70.52,17.86,0,3.2,0.0548,0,0,-1.89E-05,0,0,-1000
-2-butanone,NA,C4H8O,gas,HOKR98,NA,2006-08-30,CGL,cal,-35189,-57130,81.35,24.56,0,5.77,0.0705,0,0,-2.51E-05,0,0,-1000
-ethylacetate,NA,C4H8O2,gas,HOKR98,NA,2006-08-30,CGL,cal,-79477,-106006,90.47,27.05,0,5.05,0.0834,0,0,-3.22E-05,0,0,-1000
-pyridine,NA,C5H5N,gas,HOKR98,NA,2006-08-30,CGL,cal,44987,32995,67.62,18.71,0,-6.41,0.098,0,0,-4.61E-05,0,0,-1000
-3-methylpyridine,NA,C6H7N,gas,HOKR98,NA,2006-08-30,CGL,cal,44105,25244,77.19,23.79,0,-5.75,0.1143,0,0,-5.1E-05,0,0,-1000
-carbazole,NA,C12H9N,gas,HOKR98,NA,2006-08-30,CGL,cal,80714,54700,92.66,42.05,0,-11.36,0.2105,0,0,-0.0001052,0,0,-1000
-quinoline,NA,C9H7N,gas,HOKR98,NA,2006-08-30,CGL,cal,66513,47926,82.22,30.88,0,-9.82,0.1599,0,0,-7.84E-05,0,0,-1000
-"carbon disulfide",NA,CS2,gas,Ric01,NA,2006-09-01,CGL,cal,16093,28064,56.84,10.91,0,8.03,0.012,-61900,0,0,0,0,-1000
-2-propanethiol,NA,C3H8S,gas,Ric01,NA,2006-09-01,CGL,cal,-760,-18231,78.11,22.97,0,3.45,0.0748,0,0,-3.131E-05,0,0,-1000
-2-butanethiol,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,1780,-22622,87.47,28.52,0,3.63,0.0955,0,0,-4.029E-05,0,0,-1000
-2-methyl-1-propanethiol,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,2012,-22643,86.62,28.31,0,2.58,0.0996,0,0,-4.461E-05,0,0,-1000
-2-methyl-2-propanethiol,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,524,-25884,80.74,28.92,0,2.44,0.1022,0,0,-4.485E-05,0,0,-1000
-2-methyl-1-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4552,-27034,95.98,33.17,0,1.75,0.1201,0,0,-4.939E-05,0,0,-1000
-2-methyl-2-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,2961,-29725,92.29,34.31,0,3.24,0.1193,0,0,-5.062E-05,0,0,-1000
-3-methyl-1-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4012,-27574,95.98,33.47,0,2.36,0.1188,0,0,-4.845E-05,0,0,-1000
-3-methyl-2-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,3158,-29152,93.55,33.75,0,2.64,0.1185,0,0,-4.751E-05,0,0,-1000
-"2,2-dimethyl-1-propanethiol",NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,3372,-30065,89.77,33.4,0,1.24,0.1237,0,0,-5.307E-05,0,0,-1000
-2-methyl-2-pentanethiol,NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,4960,-34656,101.65,39.71,0,2.77,0.1422,0,0,-6.135E-05,0,0,-1000
-"2,3-dimethyl-2-butanethiol",NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,5881,-34716,98.36,39.56,0,2.28,0.1422,0,0,-5.758E-05,0,0,-1000
-cyclopentanethiol,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,13755,-11381,86.38,25.78,0,-6.09,0.1224,0,0,-5.203E-05,0,0,-1000
-cyclohexanethiol,NA,C6H12S,gas,Ric01,NA,2006-09-01,CGL,cal,11816,-22805,87.17,31.82,0,-6.07,0.1422,0,0,-5.066E-05,0,0,-1000
-benzenethiol,NA,C6H6S,gas,Ric01,NA,2006-09-01,CGL,cal,35612,26941,80.51,25.16,0,-3.18,0.1109,0,0,-5.316E-05,0,0,-1000
-phenylmethanethiol,NA,C7H8S,gas,Ric01,NA,2006-09-01,CGL,cal,37858,22257,89.87,30.78,0,-3.22,0.1327,0,0,-6.263E-05,0,0,-1000
-2-thiapropane,NA,C2H6S,gas,Ric01,NA,2006-09-01,CGL,cal,1695,-8970,68.33,17.69,0,5.72,0.0448,0,0,-1.559E-05,0,0,-1000
-2-thiabutane,NA,C3H8S,gas,Ric01,NA,2006-09-01,CGL,cal,2484,-14508,79.72,22.7,0,4.79,0.068,0,0,-2.655E-05,0,0,-1000
-2-thiapentane,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,4484,-19438,89.08,28.04,0,4.75,0.0876,0,0,-3.181E-05,0,0,-1000
-2-thiahexane,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,6484,-24369,98.44,33.06,0,4.28,0.1084,0,0,-3.987E-05,0,0,-1000
-2-thiaheptane,NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,8484,-29300,107.8,38.47,0,3.75,0.1316,0,0,-5.084E-05,0,0,-1000
-2-thiaoctane,NA,C7H16S,gas,Ric01,NA,2006-09-01,CGL,cal,10484,-34230,117.16,43.87,0,3.21,0.1548,0,0,-6.181E-05,0,0,-1000
-2-thianonane,NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,12484,-39161,126.52,49.27,0,2.67,0.178,0,0,-7.278E-05,0,0,-1000
-2-thiadecane,NA,C9H20S,gas,Ric01,NA,2006-09-01,CGL,cal,14484,-44092,135.87,54.67,0,2.13,0.2012,0,0,-8.375E-05,0,0,-1000
-2-thiaundecane,NA,C10H22S,gas,Ric01,NA,2006-09-01,CGL,cal,16484,-49022,145.23,60.08,0,1.59,0.2244,0,0,-9.472E-05,0,0,-1000
-3-thiapentane,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,4095,-20045,88.35,27.94,0,4.32,0.09,0,0,-3.617E-05,0,0,-1000
-3-thiahexane,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,5684,-24976,99.08,33.08,0,3.86,0.112,0,0,-4.693E-05,0,0,-1000
-4-thiaheptane,NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,8095,-29907,107.07,38.48,0,3.32,0.1352,0,0,-5.79E-05,0,0,-1000
-4-thiaoctane,NA,C7H16S,gas,Ric01,NA,2006-09-01,CGL,cal,9684,-34837,117.8,43.89,0,2.78,0.1584,0,0,-6.887E-05,0,0,-1000
-5-thianonane,NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,12094,-39768,125.79,49.29,0,2.24,0.1816,0,0,-7.984E-05,0,0,-1000
-5-thiadecane,NA,C9H20S,gas,Ric01,NA,2006-09-01,CGL,cal,13684,-44699,136.52,54.69,0,1.7,0.2048,0,0,-9.081E-05,0,0,-1000
-6-thiaundecane,NA,C10H22S,gas,Ric01,NA,2006-09-01,CGL,cal,16094,-49630,144.51,60.09,0,1.16,0.228,0,0,-0.00010178,0,0,-1000
-3-methyl-2-thiabutane,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,3093,-21556,86.64,28.71,0,4.99,0.0898,0,0,-3.434E-05,0,0,-1000
-"3,3-dimethyl-2-thiabutane",NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4374,-29209,89.28,34.5,0,3.61,0.1183,0,0,-4.934E-05,0,0,-1000
-2-methyl-3-thiapentane,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4292,-27094,96.65,34.11,0,4.45,0.113,0,0,-4.531E-05,0,0,-1000
-"2,4-dimethyl-3-thiapentane",NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,5313,-34142,102.19,40.53,0,3.77,0.1422,0,0,-6.339E-05,0,0,-1000
-"2,2-dimethyl-3-thiapentane",NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,5576,-34747,99.28,39.9,0,3.14,0.1412,0,0,-6.007E-05,0,0,-1000
-"2,6-dimethyl-4-thiaheptane",NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,10854,-42966,119.22,49.2,0,1.27,0.1824,0,0,-7.255E-05,0,0,-1000
-"2,2,4,4-tetramethyl-3-thiapentane",NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,13798,-43826,107.47,51.3,0,1.5,0.1918,0,0,-8.309E-05,0,0,-1000
-"2,8-dimethyl-5-thianonane",NA,C10H22S,gas,Ric01,NA,2006-09-01,CGL,cal,14854,-52827,137.94,59.75,0,0.27,0.2276,0,0,-9.428E-05,0,0,-1000
-thiacyclopropane,NA,C2H4S,gas,Ric01,NA,2006-09-01,CGL,cal,23187,19651,61.01,12.85,0,-0.7,0.053,0,0,-2.53E-05,0,0,-1000
-thiacyclobutane,NA,C3H6S,gas,Ric01,NA,2006-09-01,CGL,cal,26043,14911,68.14,16.55,0,-3,0.0753,0,0,-3.26E-05,0,0,-1000
-thiacyclopentane,NA,C4H8S,gas,Ric01,NA,2006-09-01,CGL,cal,11408,-7716,73.94,20.77,0,-6.1,0.103,0,0,-4.32E-05,0,0,-1000
-thiacyclohexane,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,12749,-15106,77.26,25.78,0,-10.8,0.14,0,0,-5.81E-05,0,0,-1000
-thiacycloheptane,NA,C6H12S,gas,Ric01,NA,2006-09-01,CGL,cal,20161,-14660,86.5,29.24,0,-20,0.1895,0,0,-8.17E-05,0,0,-1000
-2-methylthiacyclopentane,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,10836,-15194,83.38,27.19,0,-4.44,0.1212,0,0,-5.065E-05,0,0,-1000
-3-methylthiacyclopentane,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,12045,-14230,82.56,27.19,0,-4.44,0.1212,0,0,-5.065E-05,0,0,-1000
-cyclopentyl-1-thiaethane,NA,C6H12S,gas,Ric01,NA,2006-09-01,CGL,cal,16763,-15819,94.01,31.38,0,-5.78,0.1426,0,0,-6.025E-05,0,0,-1000
-"2,3-dithiabutane",NA,C2H6S2,gas,Ric01,NA,2006-09-01,CGL,cal,2687,-6998,79.28,22.53,0,8.9,0.0515,0,0,-1.943E-05,0,0,-1000
-"2,3-dithiapentane",NA,C3H8S2,gas,Ric01,NA,2006-09-01,CGL,cal,3886,-12536,89.29,27.87,0,8.82,0.0718,0,0,-2.65E-05,0,0,-1000
-"3,4-dithiahexane",NA,C4H10S2,gas,Ric01,NA,2006-09-01,CGL,cal,5085,-18074,99.3,33.25,0,8.61,0.0931,0,0,-3.51E-05,0,0,-1000
-"3,4-dithiaheptane",NA,C5H12S2,gas,Ric01,NA,2006-09-01,CGL,cal,7085,-23004,108.66,38.57,0,8.26,0.115,0,0,-4.47E-05,0,0,-1000
-"4,5-dithiaoctane",NA,C6H14S2,gas,Ric01,NA,2006-09-01,CGL,cal,9085,-27935,118.02,44.29,0,7.81,0.1387,0,0,-5.486E-05,0,0,-1000
-"4,5-dithianonane",NA,C7H16S2,gas,Ric01,NA,2006-09-01,CGL,cal,11084,-32866,127.38,49.69,0,7.27,0.1619,0,0,-6.583E-05,0,0,-1000
-"5,6-dithiadecane",NA,C8H18S2,gas,Ric01,NA,2006-09-01,CGL,cal,13085,-37796,136.74,55.09,0,6.73,0.1851,0,0,-7.68E-05,0,0,-1000
-"5,6-dithiaundecane",NA,C9H20S2,gas,Ric01,NA,2006-09-01,CGL,cal,15087,-42727,146.09,60.49,0,6.19,0.2083,0,0,-8.777E-05,0,0,-1000
-"6,7-dithiadodecane",NA,C10H22S2,gas,Ric01,NA,2006-09-01,CGL,cal,17087,-47658,155.45,65.89,0,5.65,0.2315,0,0,-9.874E-05,0,0,-1000
-thiophene,NA,C4H4S,gas,Ric01,NA,2006-09-01,CGL,cal,30017,27344,66.65,17.5,0,-3.12,0.0813,0,0,-4.068E-05,0,0,-1000
-2-methylthiophene,NA,C5H6S,gas,Ric01,NA,2006-09-01,CGL,cal,29469,20047,76.62,22.84,0,-1.48,0.0945,0,0,-4.338E-05,0,0,-1000
-3-methylthiophene,NA,C5H6S,gas,Ric01,NA,2006-09-01,CGL,cal,29183,19812,76.79,22.74,0,-1.86,0.0961,0,0,-4.558E-05,0,0,-1000
-"2,5-dimethylthiophene",NA,C6H8S,gas,Ric01,NA,2006-09-01,CGL,cal,29362,12452,84.11,28.17,0,0.16,0.1077,0,0,-4.608E-05,0,0,-1000
-2-isopropylthiophene,NA,C7H10S,gas,Ric01,NA,2006-09-01,CGL,cal,32197,8587,94.24,33.47,0,-3.01,0.1407,0,0,-6.157E-05,0,0,-1000
+methane,CH4,CH4,gas,WEP+82,Kel60,1987-12-15,CGL,cal,-12122.4,-17880,44.518,NA,0,5.65,0.01144,-46000,0,0,0,0,1500
+"carbon monoxide",CO,CO,gas,Sho93.1,NA,1993-03-18,CGL,cal,-32784,-26416,47.245,6.965,0,6.79,0.00098,-11000,0,0,0,0,5000
+ethylene,C2H4,C2H4,gas,Sho93.1,NA,1993-09-22,CGL,cal,16280,12500,52.45,10.41,0,8.35,0.00015,-229000,0,0,0,0,1000
+phenol,C6H6O,C6H6O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-7860,-23030,75.4,24.5,0,30.424,0.027016,-1243100,0,0,0,0,1000
+ortho-cresol,C7H8O,C7H8O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-8860,-30740,85.5,30.9,0,33.455,0.037071,-1208800,0,0,0,0,1000
+meta-cresol,C7H8O,C7H8O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-9690,-31630,85.3,29.2,0,33.367,0.037017,-1347200,0,0,0,0,1000
+para-cresol,C7H8O,C7H8O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-7380,-29970,83.2,29.5,0,32.661,0.037582,-1278200,0,0,0,0,1000
+"2,3-dimethylphenol","2,3DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-6884,-37996,87.2,38.1,0,38.808,0.047072,-1312900,0,0,0,0,1000
+"2,4-dimethylphenol","2,4DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-9393,-38296,94.6,36.6,0,36.342,0.047637,-1243900,0,0,0,0,1000
+"2,5-dimethylphenol","2,5DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-7951,-38296,89.7,36.6,0,37.288,0.047072,-1312900,0,0,0,0,1000
+"2,6-dimethylphenol","2,6DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-7757,-37996,90.1,38.1,0,37.236,0.047126,-1174500,0,0,0,0,1000
+"3,4-dimethylphenol","3,4DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-7656,-38296,88.8,36.6,0,37.914,0.047583,-1382300,0,0,0,0,1000
+"3,5-dimethylphenol","3,5DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-8078,-38296,88.2,35.4,0,37.67,0.047018,-1451300,0,0,0,0,1000
+ethane,NA,C2H6,gas,HOKR98,NA,2006-08-30,CGL,cal,-7887,-20201,55.14,12.51,0,1.59,0.0404,0,0,-1.263E-05,0,0,1000
+propane,NA,C3H8,gas,HOKR98,NA,2006-08-30,CGL,cal,-5886,-25132,64.5,17.58,0,0.13,0.0659,0,0,-2.475E-05,0,0,1000
+butane,NA,C4H10,gas,HOKR98,NA,2006-08-30,CGL,cal,-3887,-30062,73.86,23.53,0,0.97,0.0854,0,0,-3.264E-05,0,0,1000
+pentane,NA,C5H12,gas,HOKR98,NA,2006-08-30,CGL,cal,-1886,-34993,83.22,28.65,0,0.67,0.1056,0,0,-3.939E-05,0,0,1000
+hexane,NA,C6H14,gas,HOKR98,NA,2006-08-30,CGL,cal,112,-39924,92.58,34.03,0,0.1,0.1289,0,0,-5.062E-05,0,0,1000
+heptane,NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,2114,-44854,101.94,39.44,0,-0.37,0.1518,0,0,-6.135E-05,0,0,1000
+octane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,4112,-49785,111.3,44.84,0,-0.91,0.175,0,0,-7.232E-05,0,0,1000
+nonane,NA,C9H20,gas,HOKR98,NA,2006-08-30,CGL,cal,6113,-54716,120.66,50.24,0,-1.45,0.1982,0,0,-8.329E-05,0,0,1000
+decane,NA,C10H22,gas,HOKR98,NA,2006-08-30,CGL,cal,8115,-59646,130.01,55.64,0,-1.99,0.2214,0,0,-9.426E-05,0,0,1000
+undecane,NA,C11H24,gas,HOKR98,NA,2006-08-30,CGL,cal,10116,-64577,139.37,61.04,0,-2.53,0.2446,0,0,-0.00010523,0,0,1000
+dodecane,NA,C12H26,gas,HOKR98,NA,2006-08-30,CGL,cal,12114,-69508,148.73,66.45,0,-3.07,0.2678,0,0,-0.0001162,0,0,1000
+tridecane,NA,C13H28,gas,HOKR98,NA,2006-08-30,CGL,cal,14115,-74439,158.09,71.85,0,-3.61,0.291,0,0,-0.00012717,0,0,1000
+tetradecane,NA,C14H30,gas,HOKR98,NA,2006-08-30,CGL,cal,16114,-79369,167.45,77.25,0,-4.15,0.3142,0,0,-0.00013814,0,0,1000
+pentadecane,NA,C15H32,gas,HOKR98,NA,2006-08-30,CGL,cal,18115,-84300,176.81,82.65,0,-4.69,0.3374,0,0,-0.00014911,0,0,1000
+hexadecane,NA,C16H34,gas,HOKR98,NA,2006-08-30,CGL,cal,20113,-89231,186.17,88.06,0,-5.22,0.3606,0,0,-0.00016008,0,0,1000
+heptadecane,NA,C17H36,gas,HOKR98,NA,2006-08-30,CGL,cal,22115,-94161,195.53,93.46,0,-5.76,0.3838,0,0,-0.00017105,0,0,1000
+octadecane,NA,C18H38,gas,HOKR98,NA,2006-08-30,CGL,cal,24113,-99092,204.89,98.87,0,-6.3,0.407,0,0,-0.00018202,0,0,1000
+nonadecane,NA,C19H40,gas,HOKR98,NA,2006-08-30,CGL,cal,26114,-104023,214.25,104.27,0,-6.84,0.4302,0,0,-0.00019299,0,0,1000
+eicosane,NA,C20H42,gas,HOKR98,NA,2006-08-30,CGL,cal,28115,-108953,223.6,109.67,0,-7.38,0.4534,0,0,-0.00020396,0,0,1000
+heneicosane,NA,C21H44,gas,HOKR98,NA,2006-08-30,CGL,cal,30116,-113884,232.96,115.07,0,-7.92,0.4766,0,0,-0.00021493,0,0,1000
+docosane,NA,C22H46,gas,HOKR98,NA,2006-08-30,CGL,cal,32114,-118815,242.32,120.47,0,-8.46,0.4998,0,0,-0.0002259,0,0,1000
+tricosane,NA,C23H48,gas,HOKR98,NA,2006-08-30,CGL,cal,34115,-123746,251.68,125.88,0,-9,0.523,0,0,-0.00023687,0,0,1000
+tetracosane,NA,C24H50,gas,HOKR98,NA,2006-08-30,CGL,cal,36114,-128676,261.04,131.28,0,-9.54,0.5462,0,0,-0.00024784,0,0,1000
+pentacosane,NA,C25H52,gas,HOKR98,NA,2006-08-30,CGL,cal,38115,-133607,270.4,136.68,0,-10.08,0.5694,0,0,-0.00025881,0,0,1000
+hexacosane,NA,C26H54,gas,HOKR98,NA,2006-08-30,CGL,cal,40113,-138538,279.76,142.09,0,-10.61,0.5926,0,0,-0.00026978,0,0,1000
+heptacosane,NA,C27H56,gas,HOKR98,NA,2006-08-30,CGL,cal,42115,-143468,289.12,147.49,0,-11.15,0.6158,0,0,-0.00028075,0,0,1000
+octacosane,NA,C28H58,gas,HOKR98,NA,2006-08-30,CGL,cal,44113,-148399,298.48,152.9,0,-11.69,0.639,0,0,-0.00029172,0,0,1000
+nonacosane,NA,C29H60,gas,HOKR98,NA,2006-08-30,CGL,cal,46114,-153330,307.84,158.3,0,-12.23,0.6622,0,0,-0.00030269,0,0,1000
+triacontane,NA,C30H62,gas,HOKR98,NA,2006-08-30,CGL,cal,48116,-158260,317.19,163.7,0,-12.77,0.6854,0,0,-0.00031366,0,0,1000
+hentriacontane,NA,C31H64,gas,HOKR98,NA,2006-08-30,CGL,cal,50117,-163191,326.55,169.1,0,-13.31,0.7086,0,0,-0.00032463,0,0,1000
+dotriacontane,NA,C32H66,gas,HOKR98,NA,2006-08-30,CGL,cal,52115,-168122,335.91,174.5,0,-13.85,0.7318,0,0,-0.0003356,0,0,1000
+tritriacontane,NA,C33H68,gas,HOKR98,NA,2006-08-30,CGL,cal,54116,-173053,345.27,179.91,0,-14.39,0.755,0,0,-0.00034657,0,0,1000
+tetratriacontane,NA,C34H70,gas,HOKR98,NA,2006-08-30,CGL,cal,56115,-177983,354.63,185.31,0,-14.93,0.7782,0,0,-0.00035754,0,0,1000
+pentatriacontane,NA,C35H72,gas,HOKR98,NA,2006-08-30,CGL,cal,58116,-182914,363.99,190.71,0,-15.47,0.8014,0,0,-0.00036851,0,0,1000
+hexatriacontane,NA,C36H74,gas,HOKR98,NA,2006-08-30,CGL,cal,60114,-187845,373.35,196.12,0,-16,0.8246,0,0,-0.00037948,0,0,1000
+heptatriacontane,NA,C37H76,gas,HOKR98,NA,2006-08-30,CGL,cal,62116,-192775,382.71,201.52,0,-16.54,0.8478,0,0,-0.00039045,0,0,1000
+octatriacontane,NA,C38H78,gas,HOKR98,NA,2006-08-30,CGL,cal,64114,-197706,392.07,206.93,0,-17.08,0.871,0,0,-0.00040142,0,0,1000
+nonatriacontane,NA,C39H80,gas,HOKR98,NA,2006-08-30,CGL,cal,66115,-202637,401.43,212.33,0,-17.62,0.8942,0,0,-0.00041239,0,0,1000
+tetracontane,NA,C40H82,gas,HOKR98,NA,2006-08-30,CGL,cal,68117,-207567,410.78,217.73,0,-18.16,0.9174,0,0,-0.00042336,0,0,1000
+2-methylpropane,NA,C4H10,gas,HOKR98,NA,2006-08-30,CGL,cal,-4807,-32201,69.77,23.14,0,0.06,0.0866,0,0,-3.083E-05,0,0,1000
+2-methylbutane,NA,C5H12,gas,HOKR98,NA,2006-08-30,CGL,cal,-2919,-36592,81.32,28.55,0,-0.48,0.1098,0,0,-4.18E-05,0,0,1000
+2-methylpentane,NA,C6H14,gas,HOKR98,NA,2006-08-30,CGL,cal,-921,-41523,90.68,33.95,0,-1.01,0.133,0,0,-5.277E-05,0,0,1000
+2-methylhexane,NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,1081,-46453,100.04,39.35,0,-1.55,0.1562,0,0,-6.374E-05,0,0,1000
+2-methylheptane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,3078,-51384,109.4,44.76,0,-2.09,0.1794,0,0,-7.471E-05,0,0,1000
+2-methyloctane,NA,C9H20,gas,HOKR98,NA,2006-08-30,CGL,cal,5080,-56315,118.76,50.16,0,-2.63,0.2026,0,0,-8.568E-05,0,0,1000
+2-methylnonane,NA,C10H22,gas,HOKR98,NA,2006-08-30,CGL,cal,7082,-61245,128.11,55.56,0,-3.17,0.2258,0,0,-9.665E-05,0,0,1000
+2-methyldecane,NA,C11H24,gas,HOKR98,NA,2006-08-30,CGL,cal,9083,-66176,137.47,60.96,0,-3.71,0.249,0,0,-0.00010762,0,0,1000
+2-methylundecane,NA,C12H26,gas,HOKR98,NA,2006-08-30,CGL,cal,11081,-71107,146.83,66.36,0,-4.25,0.2722,0,0,-0.00011859,0,0,1000
+2-methyldodecane,NA,C13H28,gas,HOKR98,NA,2006-08-30,CGL,cal,13083,-76037,156.19,71.77,0,-4.79,0.2954,0,0,-0.00012956,0,0,1000
+2-methyltridecane,NA,C14H30,gas,HOKR98,NA,2006-08-30,CGL,cal,15081,-80968,165.55,77.17,0,-5.33,0.3186,0,0,-0.00014053,0,0,1000
+2-methyltetradecane,NA,C15H32,gas,HOKR98,NA,2006-08-30,CGL,cal,17082,-85899,174.91,82.57,0,-5.87,0.3418,0,0,-0.0001515,0,0,1000
+2-methylpentadecane,NA,C16H34,gas,HOKR98,NA,2006-08-30,CGL,cal,19080,-90830,184.27,87.98,0,-6.4,0.365,0,0,-0.00016247,0,0,1000
+2-methylhexadecane,NA,C17H36,gas,HOKR98,NA,2006-08-30,CGL,cal,21082,-95760,193.63,93.38,0,-6.94,0.3882,0,0,-0.00017344,0,0,1000
+2-methylheptadecane,NA,C18H38,gas,HOKR98,NA,2006-08-30,CGL,cal,23080,-100691,202.99,98.79,0,-7.48,0.4114,0,0,-0.00018441,0,0,1000
+2-methyloctadecane,NA,C19H40,gas,HOKR98,NA,2006-08-30,CGL,cal,25081,-105622,212.35,104.19,0,-8.02,0.4346,0,0,-0.00019538,0,0,1000
+2-methylnonadecane,NA,C20H42,gas,HOKR98,NA,2006-08-30,CGL,cal,27083,-110552,221.7,109.59,0,-8.56,0.4578,0,0,-0.00020635,0,0,1000
+3-methylpentane,NA,C6H14,gas,HOKR98,NA,2006-08-30,CGL,cal,-791,-40982,92.06,33.65,0,-1.62,0.1343,0,0,-5.371E-05,0,0,1000
+3-methylhexane,NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,1210,-45913,101.42,39.05,0,-2.16,0.1575,0,0,-6.468E-05,0,0,1000
+3-methylheptane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,3208,-50844,110.78,44.45,0,-2.7,0.1807,0,0,-7.565E-05,0,0,1000
+3-methyloctane,NA,C9H20,gas,HOKR98,NA,2006-08-30,CGL,cal,5212,-55775,120.13,49.85,0,-3.24,0.2039,0,0,-8.662E-05,0,0,1000
+3-methylnonane,NA,C10H22,gas,HOKR98,NA,2006-08-30,CGL,cal,7211,-60705,129.49,55.25,0,-3.78,0.2271,0,0,-9.759E-05,0,0,1000
+3-methyldecane,NA,C11H24,gas,HOKR98,NA,2006-08-30,CGL,cal,9212,-65636,138.85,60.66,0,-4.32,0.2503,0,0,-0.00010856,0,0,1000
+3-methylundecane,NA,C12H26,gas,HOKR98,NA,2006-08-30,CGL,cal,11210,-70567,148.21,66.06,0,-4.86,0.2735,0,0,-0.00011953,0,0,1000
+3-methyldodecane,NA,C13H28,gas,HOKR98,NA,2006-08-30,CGL,cal,13212,-75497,157.57,71.46,0,-5.4,0.2967,0,0,-0.0001305,0,0,1000
+3-methyltridecane,NA,C14H30,gas,HOKR98,NA,2006-08-30,CGL,cal,15210,-80428,166.93,76.86,0,-5.94,0.3199,0,0,-0.00014147,0,0,1000
+3-methyltetradecane,NA,C15H32,gas,HOKR98,NA,2006-08-30,CGL,cal,17211,-85359,176.29,82.26,0,-6.48,0.3431,0,0,-0.00015244,0,0,1000
+3-methylpentadecane,NA,C16H34,gas,HOKR98,NA,2006-08-30,CGL,cal,19210,-90289,185.65,87.68,0,-7.01,0.3663,0,0,-0.00016341,0,0,1000
+3-methylhexadecane,NA,C17H36,gas,HOKR98,NA,2006-08-30,CGL,cal,21211,-95220,195.01,93.08,0,-7.55,0.3895,0,0,-0.00017438,0,0,1000
+3-methylheptadecane,NA,C18H38,gas,HOKR98,NA,2006-08-30,CGL,cal,23209,-100151,204.37,98.48,0,-8.09,0.4127,0,0,-0.00018535,0,0,1000
+3-methyloctadecane,NA,C19H40,gas,HOKR98,NA,2006-08-30,CGL,cal,25213,-105082,213.72,103.88,0,-8.63,0.4359,0,0,-0.00019632,0,0,1000
+3-methylnonadecane,NA,C20H42,gas,HOKR98,NA,2006-08-30,CGL,cal,27212,-110012,223.08,109.28,0,-9.17,0.4591,0,0,-0.00020729,0,0,1000
+"2,3-dimethylpentane",NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,592,-47512,98.13,38.48,0,-4.35,0.1641,0,0,-6.86E-05,0,0,1000
+4-methylpentane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,4031,-50844,108.02,44.71,0,-3.31,0.1846,0,0,-7.9E-05,0,0,1000
+cyclopropane,NA,C3H6,gas,HOKR98,NA,2006-08-30,CGL,cal,24965,12729,56.78,13.37,0,-4.98,0.0711,0,0,-3.205E-05,0,0,1000
+cyclobutane,NA,C4H8,gas,HOKR98,NA,2006-08-30,CGL,cal,26745,6781,63.46,17.23,0,-7.15,0.0936,0,0,-3.966E-05,0,0,1000
+cyclopentane,NA,C5H10,gas,HOKR98,NA,2006-08-30,CGL,cal,9468,-18260,70.03,19.81,0,-11.57,0.1201,0,0,-4.984E-05,0,0,1000
+cyclohexane,NA,C6H12,gas,HOKR98,NA,2006-08-30,CGL,cal,7644,-29422,71.31,25.28,0,-13.04,0.1456,0,0,-5.722E-05,0,0,1000
+cycloheptane,NA,C7H14,gas,HOKR98,NA,2006-08-30,CGL,cal,15427,-28219,81.85,29.37,0,-15.97,0.1734,0,0,-7.149E-05,0,0,1000
+cyclooctane,NA,C8H16,gas,HOKR98,NA,2006-08-30,CGL,cal,21895,-29730,87.69,33.45,0,-19.06,0.2018,0,0,-8.612E-05,0,0,1000
+methylcyclopentane,NA,C6H12,gas,HOKR98,NA,2006-08-30,CGL,cal,8147,-25970,81.2,26.2,0,-9.91,0.1382,0,0,-5.73E-05,0,0,1000
+methylcyclohexane,NA,C7H14,gas,HOKR98,NA,2006-08-30,CGL,cal,7836,-35667,82.33,32.2,0,-12.05,0.1692,0,0,-6.97E-05,0,0,1000
+toluene,NA,C7H8,gas,HOKR98,NA,2006-08-30,CGL,cal,29471,12053,76.12,24.83,0,-7.04,0.1236,0,0,-5.604E-05,0,0,1000
+"1,2-dimethylbenzene",NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,29478,4603,83.71,31.34,0,-3.38,0.1336,0,0,-5.751E-05,0,0,1000
+"1,3-dimethylbenzene",NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,28848,4152,84.31,30.06,0,-5.39,0.1363,0,0,-5.834E-05,0,0,1000
+"1,4-dimethylbenzene",NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,28998,4302,84.31,30.13,0,-6.09,0.1397,0,0,-6.11E-05,0,0,1000
+"1,2,3-trimethylbenzene",NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,29337,-2997,91.3,38.01,0,-0.68,0.1487,0,0,-6.35E-05,0,0,1000
+"1,2,4-trimethylbenzene",NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,28446,-3298,93.28,35.74,0,-5.25,0.1572,0,0,-6.612E-05,0,0,1000
+"1,3,5-trimethylbenzene",NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,28726,-3901,90.32,35.24,0,-4.23,0.1508,0,0,-6.179E-05,0,0,1000
+"1,2,3,4-tetramethylbenzene",NA,C10H14,gas,HOKR98,NA,2006-08-30,CGL,cal,29190,-10598,98.98,44.91,0,1.98,0.1648,0,0,-6.983E-05,0,0,1000
+pentamethylbenzene,NA,C11H16,gas,HOKR98,NA,2006-08-30,CGL,cal,28900,-18348,106.49,52.02,0,4.62,0.1818,0,0,-7.65E-05,0,0,1000
+hexamethylbenzene,NA,C12H18,gas,HOKR98,NA,2006-08-30,CGL,cal,30297,-25648,109.92,59.37,0,7.22,0.1998,0,0,-8.351E-05,0,0,1000
+benzene,NA,C6H6,gas,HOKR98,NA,2006-08-30,CGL,cal,31003,19804,64.37,19.75,0,-7.78,0.1077,0,0,-5.153E-05,0,0,1000
+ethylbenzene,NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,31049,6953,86.32,30.45,0,-7.08,0.1454,0,0,-6.551E-05,0,0,1000
+n-propylbenzene,NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,33050,2022,95.68,36.4,0,-6.46,0.1662,0,0,-7.529E-05,0,0,1000
+n-butylbenzene,NA,C10H14,gas,HOKR98,NA,2006-08-30,CGL,cal,35048,-2909,105.04,41.53,0,-6.6,0.1854,0,0,-8.042E-05,0,0,1000
+n-pentylbenzene,NA,C11H16,gas,HOKR98,NA,2006-08-30,CGL,cal,37049,-7840,114.4,46.93,0,-7.14,0.2086,0,0,-9.139E-05,0,0,1000
+n-hexylbenzene,NA,C12H18,gas,HOKR98,NA,2006-08-30,CGL,cal,39051,-12770,123.75,52.33,0,-7.68,0.2318,0,0,-0.00010236,0,0,1000
+n-heptylbenzene,NA,C13H20,gas,HOKR98,NA,2006-08-30,CGL,cal,41052,-17701,133.11,57.73,0,-8.22,0.255,0,0,-0.00011333,0,0,1000
+n-octylbenzene,NA,C14H22,gas,HOKR98,NA,2006-08-30,CGL,cal,43050,-22632,142.47,63.14,0,-8.76,0.2782,0,0,-0.0001243,0,0,1000
+n-nonylbenzene,NA,C15H24,gas,HOKR98,NA,2006-08-30,CGL,cal,45052,-27562,151.83,68.54,0,-9.3,0.3014,0,0,-0.00013527,0,0,1000
+n-decylbenzene,NA,C16H26,gas,HOKR98,NA,2006-08-30,CGL,cal,47050,-32493,161.19,73.95,0,-9.83,0.3246,0,0,-0.00014624,0,0,1000
+n-undecylbenzene,NA,C17H28,gas,HOKR98,NA,2006-08-30,CGL,cal,49051,-37424,170.55,79.35,0,-10.37,0.3478,0,0,-0.00015721,0,0,1000
+n-dodecylbenzene,NA,C18H30,gas,HOKR98,NA,2006-08-30,CGL,cal,51050,-42354,179.91,84.75,0,-10.91,0.371,0,0,-0.00016818,0,0,1000
+n-tridecylbenzene,NA,C19H32,gas,HOKR98,NA,2006-08-30,CGL,cal,53051,-47285,189.27,90.16,0,-11.45,0.3942,0,0,-0.00017915,0,0,1000
+n-tetradecylbenzene,NA,C20H34,gas,HOKR98,NA,2006-08-30,CGL,cal,55049,-52216,198.63,95.56,0,-11.99,0.4174,0,0,-0.00019012,0,0,1000
+methanol,NA,CH3OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-38929,-48181,57.32,10.5,0,3.87,0.0241,0,0,-6.2E-06,0,0,1000
+ethanol,NA,C2H5OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-40162,-56044,67.69,15.45,0,2.04,0.0507,0,0,-1.919E-05,0,0,1000
+n-propanol,NA,C3H7OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-38164,-60975,77.05,20.56,0,0.68,0.076,0,0,-3.122E-05,0,0,1000
+n-butanol,NA,C4H9OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-36163,-65906,86.41,25.69,0,-0.38,0.1001,0,0,-4.252E-05,0,0,1000
+n-pentanol,NA,C5H11OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-34165,-70837,95.77,31.09,0,-0.92,0.1233,0,0,-5.349E-05,0,0,1000
+n-hexanol,NA,C6H13OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-32163,-75767,105.13,36.5,0,-1.45,0.1465,0,0,-6.446E-05,0,0,1000
+n-heptanol,NA,C7H15OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-30165,-80698,114.49,41.9,0,-1.99,0.1697,0,0,-7.543E-05,0,0,1000
+n-octanol,NA,C8H17OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-28164,-85629,123.85,47.3,0,-2.53,0.1929,0,0,-8.64E-05,0,0,1000
+n-nonanol,NA,C9H19OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-26165,-90559,133.21,52.7,0,-3.07,0.2161,0,0,-9.737E-05,0,0,1000
+n-decanol,NA,C10H21OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-24164,-95490,142.57,58.11,0,-3.61,0.2393,0,0,-0.00010834,0,0,1000
+n-undecanol,NA,C11H23OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-22166,-100421,151.93,63.51,0,-4.15,0.2625,0,0,-0.00011931,0,0,1000
+n-dodecanol,NA,C12H25OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-20161,-105351,161.28,68.91,0,-4.69,0.2857,0,0,-0.00013028,0,0,1000
+n-tridecanol,NA,C13H27OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-18163,-110282,170.64,74.31,0,-5.23,0.3089,0,0,-0.00014125,0,0,1000
+n-tetradecanol,NA,C14H29OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-16162,-115213,180,79.71,0,-5.77,0.3321,0,0,-0.00015222,0,0,1000
+n-pentadecanol,NA,C15H31OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-14164,-120114,189.36,85.12,0,-6.31,0.3553,0,0,-0.00016319,0,0,1000
+n-hexadecanol,NA,C16H33OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-12162,-125074,198.72,90.53,0,-6.84,0.3785,0,0,-0.00017416,0,0,1000
+n-heptadecanol,NA,C17H35OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-10164,-130005,208.08,95.93,0,-7.38,0.4017,0,0,-0.00018513,0,0,1000
+n-octadecanol,NA,C18H37OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-8163,-134936,217.44,101.33,0,-7.92,0.4249,0,0,-0.0001961,0,0,1000
+n-nonadecanol,NA,C19H39OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-6164,-139866,226.8,106.73,0,-8.46,0.4481,0,0,-0.00020707,0,0,1000
+n-eicosanol,NA,C20H41OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-4163,-144797,236.16,112.14,0,-9,0.4713,0,0,-0.00021804,0,0,1000
+methanethiol,NA,CH3SH,gas,HOKR98,NA,2006-08-30,CGL,cal,-2568,-5645,61.18,12.01,0,4.88,0.0266,0,0,-9.03E-06,0,0,1000
+ethanethiol,NA,C2H5SH,gas,HOKR98,NA,2006-08-30,CGL,cal,-1368,-11183,71.18,17.44,0,4.43,0.0494,0,0,-1.929E-05,0,0,1000
+n-propanethiol,NA,C3H7SH,gas,HOKR98,NA,2006-08-30,CGL,cal,633,-16114,80.54,22.67,0,4.2,0.0698,0,0,-2.629E-05,0,0,1000
+n-butanethiol,NA,C4H9SH,gas,HOKR98,NA,2006-08-30,CGL,cal,2631,-21045,89.9,28.24,0,4.91,0.087,0,0,-2.94E-05,0,0,1000
+n-pentanethiol,NA,C5H11SH,gas,HOKR98,NA,2006-08-30,CGL,cal,4633,-25976,99.26,33.75,0,5.07,0.1075,0,0,-3.793E-05,0,0,1000
+n-hexanethiol,NA,C6H13SH,gas,HOKR98,NA,2006-08-30,CGL,cal,6631,-30906,108.62,39.11,0,4.43,0.1309,0,0,-4.892E-05,0,0,1000
+n-heptanethiol,NA,C7H15SH,gas,HOKR98,NA,2006-08-30,CGL,cal,8632,-35837,117.98,44.51,0,3.89,0.1541,0,0,-5.989E-05,0,0,1000
+n-octanethiol,NA,C8H17SH,gas,HOKR98,NA,2006-08-30,CGL,cal,10630,-40768,127.34,49.91,0,3.35,0.1773,0,0,-7.086E-05,0,0,1000
+n-nonanethiol,NA,C9H19SH,gas,HOKR98,NA,2006-08-30,CGL,cal,12632,-45698,136.7,55.31,0,2.81,0.2005,0,0,-8.183E-05,0,0,1000
+n-decanethiol,NA,C10H21SH,gas,HOKR98,NA,2006-08-30,CGL,cal,14630,-50629,146.06,60.72,0,2.27,0.2237,0,0,-9.28E-05,0,0,1000
+n-undecanethiol,NA,C11H23SH,gas,HOKR98,NA,2006-08-30,CGL,cal,16631,-55560,155.42,66.12,0,1.73,0.2469,0,0,-0.00010377,0,0,1000
+n-dodecanethiol,NA,C12H25SH,gas,HOKR98,NA,2006-08-30,CGL,cal,18633,-60490,164.77,71.52,0,1.19,0.2701,0,0,-0.00011474,0,0,1000
+n-tridecanethiol,NA,C13H27SH,gas,HOKR98,NA,2006-08-30,CGL,cal,20634,-65421,174.13,76.92,0,0.65,0.2933,0,0,-0.00012571,0,0,1000
+n-tetradecanethiol,NA,C14H29SH,gas,HOKR98,NA,2006-08-30,CGL,cal,22632,-70352,183.49,82.32,0,0.11,0.3165,0,0,-0.00013668,0,0,1000
+n-pentadecanethiol,NA,C15H31SH,gas,HOKR98,NA,2006-08-30,CGL,cal,24634,-75283,192.85,87.73,0,-0.43,0.3397,0,0,-0.00014765,0,0,1000
+n-hexadecanethiol,NA,C16H33SH,gas,HOKR98,NA,2006-08-30,CGL,cal,26632,-80213,202.21,93.14,0,-0.96,0.3629,0,0,-0.00015862,0,0,1000
+n-heptadecanethiol,NA,C17H35SH,gas,HOKR98,NA,2006-08-30,CGL,cal,28633,-85144,211.57,98.54,0,-1.5,0.3861,0,0,-0.00016959,0,0,1000
+n-octadecanethiol,NA,C18H37SH,gas,HOKR98,NA,2006-08-30,CGL,cal,30631,-90075,220.93,103.94,0,-2.04,0.4093,0,0,-0.00018056,0,0,1000
+n-nonadecanethiol,NA,C19H39SH,gas,HOKR98,NA,2006-08-30,CGL,cal,32633,-95005,230.29,109.34,0,-2.58,0.4325,0,0,-0.00019153,0,0,1000
+n-eicosanethiol,NA,C20H41SH,gas,HOKR98,NA,2006-08-30,CGL,cal,34631,-99936,239.65,114.75,0,-3.12,0.4557,0,0,-0.0002025,0,0,1000
+thiophenol,NA,C6H6S,gas,HOKR98,NA,2006-08-30,CGL,cal,35525,26864,80.54,25.11,0,-3.32,0.1113,0,0,-5.35E-05,0,0,1000
+acetone,NA,C3H6O,gas,HOKR98,NA,2006-08-30,CGL,cal,-36463,-51910,70.52,17.86,0,3.2,0.0548,0,0,-1.89E-05,0,0,1000
+2-butanone,NA,C4H8O,gas,HOKR98,NA,2006-08-30,CGL,cal,-35189,-57130,81.35,24.56,0,5.77,0.0705,0,0,-2.51E-05,0,0,1000
+ethylacetate,NA,C4H8O2,gas,HOKR98,NA,2006-08-30,CGL,cal,-79477,-106006,90.47,27.05,0,5.05,0.0834,0,0,-3.22E-05,0,0,1000
+pyridine,NA,C5H5N,gas,HOKR98,NA,2006-08-30,CGL,cal,44987,32995,67.62,18.71,0,-6.41,0.098,0,0,-4.61E-05,0,0,1000
+3-methylpyridine,NA,C6H7N,gas,HOKR98,NA,2006-08-30,CGL,cal,44105,25244,77.19,23.79,0,-5.75,0.1143,0,0,-5.1E-05,0,0,1000
+carbazole,NA,C12H9N,gas,HOKR98,NA,2006-08-30,CGL,cal,80714,54700,92.66,42.05,0,-11.36,0.2105,0,0,-0.0001052,0,0,1000
+quinoline,NA,C9H7N,gas,HOKR98,NA,2006-08-30,CGL,cal,66513,47926,82.22,30.88,0,-9.82,0.1599,0,0,-7.84E-05,0,0,1000
+"carbon disulfide",NA,CS2,gas,Ric01,NA,2006-09-01,CGL,cal,16093,28064,56.84,10.91,0,8.03,0.012,-61900,0,0,0,0,1000
+2-propanethiol,NA,C3H8S,gas,Ric01,NA,2006-09-01,CGL,cal,-760,-18231,78.11,22.97,0,3.45,0.0748,0,0,-3.131E-05,0,0,1000
+2-butanethiol,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,1780,-22622,87.47,28.52,0,3.63,0.0955,0,0,-4.029E-05,0,0,1000
+2-methyl-1-propanethiol,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,2012,-22643,86.62,28.31,0,2.58,0.0996,0,0,-4.461E-05,0,0,1000
+2-methyl-2-propanethiol,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,524,-25884,80.74,28.92,0,2.44,0.1022,0,0,-4.485E-05,0,0,1000
+2-methyl-1-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4552,-27034,95.98,33.17,0,1.75,0.1201,0,0,-4.939E-05,0,0,1000
+2-methyl-2-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,2961,-29725,92.29,34.31,0,3.24,0.1193,0,0,-5.062E-05,0,0,1000
+3-methyl-1-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4012,-27574,95.98,33.47,0,2.36,0.1188,0,0,-4.845E-05,0,0,1000
+3-methyl-2-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,3158,-29152,93.55,33.75,0,2.64,0.1185,0,0,-4.751E-05,0,0,1000
+"2,2-dimethyl-1-propanethiol",NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,3372,-30065,89.77,33.4,0,1.24,0.1237,0,0,-5.307E-05,0,0,1000
+2-methyl-2-pentanethiol,NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,4960,-34656,101.65,39.71,0,2.77,0.1422,0,0,-6.135E-05,0,0,1000
+"2,3-dimethyl-2-butanethiol",NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,5881,-34716,98.36,39.56,0,2.28,0.1422,0,0,-5.758E-05,0,0,1000
+cyclopentanethiol,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,13755,-11381,86.38,25.78,0,-6.09,0.1224,0,0,-5.203E-05,0,0,1000
+cyclohexanethiol,NA,C6H12S,gas,Ric01,NA,2006-09-01,CGL,cal,11816,-22805,87.17,31.82,0,-6.07,0.1422,0,0,-5.066E-05,0,0,1000
+benzenethiol,NA,C6H6S,gas,Ric01,NA,2006-09-01,CGL,cal,35612,26941,80.51,25.16,0,-3.18,0.1109,0,0,-5.316E-05,0,0,1000
+phenylmethanethiol,NA,C7H8S,gas,Ric01,NA,2006-09-01,CGL,cal,37858,22257,89.87,30.78,0,-3.22,0.1327,0,0,-6.263E-05,0,0,1000
+2-thiapropane,NA,C2H6S,gas,Ric01,NA,2006-09-01,CGL,cal,1695,-8970,68.33,17.69,0,5.72,0.0448,0,0,-1.559E-05,0,0,1000
+2-thiabutane,NA,C3H8S,gas,Ric01,NA,2006-09-01,CGL,cal,2484,-14508,79.72,22.7,0,4.79,0.068,0,0,-2.655E-05,0,0,1000
+2-thiapentane,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,4484,-19438,89.08,28.04,0,4.75,0.0876,0,0,-3.181E-05,0,0,1000
+2-thiahexane,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,6484,-24369,98.44,33.06,0,4.28,0.1084,0,0,-3.987E-05,0,0,1000
+2-thiaheptane,NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,8484,-29300,107.8,38.47,0,3.75,0.1316,0,0,-5.084E-05,0,0,1000
+2-thiaoctane,NA,C7H16S,gas,Ric01,NA,2006-09-01,CGL,cal,10484,-34230,117.16,43.87,0,3.21,0.1548,0,0,-6.181E-05,0,0,1000
+2-thianonane,NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,12484,-39161,126.52,49.27,0,2.67,0.178,0,0,-7.278E-05,0,0,1000
+2-thiadecane,NA,C9H20S,gas,Ric01,NA,2006-09-01,CGL,cal,14484,-44092,135.87,54.67,0,2.13,0.2012,0,0,-8.375E-05,0,0,1000
+2-thiaundecane,NA,C10H22S,gas,Ric01,NA,2006-09-01,CGL,cal,16484,-49022,145.23,60.08,0,1.59,0.2244,0,0,-9.472E-05,0,0,1000
+3-thiapentane,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,4095,-20045,88.35,27.94,0,4.32,0.09,0,0,-3.617E-05,0,0,1000
+3-thiahexane,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,5684,-24976,99.08,33.08,0,3.86,0.112,0,0,-4.693E-05,0,0,1000
+4-thiaheptane,NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,8095,-29907,107.07,38.48,0,3.32,0.1352,0,0,-5.79E-05,0,0,1000
+4-thiaoctane,NA,C7H16S,gas,Ric01,NA,2006-09-01,CGL,cal,9684,-34837,117.8,43.89,0,2.78,0.1584,0,0,-6.887E-05,0,0,1000
+5-thianonane,NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,12094,-39768,125.79,49.29,0,2.24,0.1816,0,0,-7.984E-05,0,0,1000
+5-thiadecane,NA,C9H20S,gas,Ric01,NA,2006-09-01,CGL,cal,13684,-44699,136.52,54.69,0,1.7,0.2048,0,0,-9.081E-05,0,0,1000
+6-thiaundecane,NA,C10H22S,gas,Ric01,NA,2006-09-01,CGL,cal,16094,-49630,144.51,60.09,0,1.16,0.228,0,0,-0.00010178,0,0,1000
+3-methyl-2-thiabutane,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,3093,-21556,86.64,28.71,0,4.99,0.0898,0,0,-3.434E-05,0,0,1000
+"3,3-dimethyl-2-thiabutane",NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4374,-29209,89.28,34.5,0,3.61,0.1183,0,0,-4.934E-05,0,0,1000
+2-methyl-3-thiapentane,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4292,-27094,96.65,34.11,0,4.45,0.113,0,0,-4.531E-05,0,0,1000
+"2,4-dimethyl-3-thiapentane",NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,5313,-34142,102.19,40.53,0,3.77,0.1422,0,0,-6.339E-05,0,0,1000
+"2,2-dimethyl-3-thiapentane",NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,5576,-34747,99.28,39.9,0,3.14,0.1412,0,0,-6.007E-05,0,0,1000
+"2,6-dimethyl-4-thiaheptane",NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,10854,-42966,119.22,49.2,0,1.27,0.1824,0,0,-7.255E-05,0,0,1000
+"2,2,4,4-tetramethyl-3-thiapentane",NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,13798,-43826,107.47,51.3,0,1.5,0.1918,0,0,-8.309E-05,0,0,1000
+"2,8-dimethyl-5-thianonane",NA,C10H22S,gas,Ric01,NA,2006-09-01,CGL,cal,14854,-52827,137.94,59.75,0,0.27,0.2276,0,0,-9.428E-05,0,0,1000
+thiacyclopropane,NA,C2H4S,gas,Ric01,NA,2006-09-01,CGL,cal,23187,19651,61.01,12.85,0,-0.7,0.053,0,0,-2.53E-05,0,0,1000
+thiacyclobutane,NA,C3H6S,gas,Ric01,NA,2006-09-01,CGL,cal,26043,14911,68.14,16.55,0,-3,0.0753,0,0,-3.26E-05,0,0,1000
+thiacyclopentane,NA,C4H8S,gas,Ric01,NA,2006-09-01,CGL,cal,11408,-7716,73.94,20.77,0,-6.1,0.103,0,0,-4.32E-05,0,0,1000
+thiacyclohexane,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,12749,-15106,77.26,25.78,0,-10.8,0.14,0,0,-5.81E-05,0,0,1000
+thiacycloheptane,NA,C6H12S,gas,Ric01,NA,2006-09-01,CGL,cal,20161,-14660,86.5,29.24,0,-20,0.1895,0,0,-8.17E-05,0,0,1000
+2-methylthiacyclopentane,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,10836,-15194,83.38,27.19,0,-4.44,0.1212,0,0,-5.065E-05,0,0,1000
+3-methylthiacyclopentane,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,12045,-14230,82.56,27.19,0,-4.44,0.1212,0,0,-5.065E-05,0,0,1000
+cyclopentyl-1-thiaethane,NA,C6H12S,gas,Ric01,NA,2006-09-01,CGL,cal,16763,-15819,94.01,31.38,0,-5.78,0.1426,0,0,-6.025E-05,0,0,1000
+"2,3-dithiabutane",NA,C2H6S2,gas,Ric01,NA,2006-09-01,CGL,cal,2687,-6998,79.28,22.53,0,8.9,0.0515,0,0,-1.943E-05,0,0,1000
+"2,3-dithiapentane",NA,C3H8S2,gas,Ric01,NA,2006-09-01,CGL,cal,3886,-12536,89.29,27.87,0,8.82,0.0718,0,0,-2.65E-05,0,0,1000
+"3,4-dithiahexane",NA,C4H10S2,gas,Ric01,NA,2006-09-01,CGL,cal,5085,-18074,99.3,33.25,0,8.61,0.0931,0,0,-3.51E-05,0,0,1000
+"3,4-dithiaheptane",NA,C5H12S2,gas,Ric01,NA,2006-09-01,CGL,cal,7085,-23004,108.66,38.57,0,8.26,0.115,0,0,-4.47E-05,0,0,1000
+"4,5-dithiaoctane",NA,C6H14S2,gas,Ric01,NA,2006-09-01,CGL,cal,9085,-27935,118.02,44.29,0,7.81,0.1387,0,0,-5.486E-05,0,0,1000
+"4,5-dithianonane",NA,C7H16S2,gas,Ric01,NA,2006-09-01,CGL,cal,11084,-32866,127.38,49.69,0,7.27,0.1619,0,0,-6.583E-05,0,0,1000
+"5,6-dithiadecane",NA,C8H18S2,gas,Ric01,NA,2006-09-01,CGL,cal,13085,-37796,136.74,55.09,0,6.73,0.1851,0,0,-7.68E-05,0,0,1000
+"5,6-dithiaundecane",NA,C9H20S2,gas,Ric01,NA,2006-09-01,CGL,cal,15087,-42727,146.09,60.49,0,6.19,0.2083,0,0,-8.777E-05,0,0,1000
+"6,7-dithiadodecane",NA,C10H22S2,gas,Ric01,NA,2006-09-01,CGL,cal,17087,-47658,155.45,65.89,0,5.65,0.2315,0,0,-9.874E-05,0,0,1000
+thiophene,NA,C4H4S,gas,Ric01,NA,2006-09-01,CGL,cal,30017,27344,66.65,17.5,0,-3.12,0.0813,0,0,-4.068E-05,0,0,1000
+2-methylthiophene,NA,C5H6S,gas,Ric01,NA,2006-09-01,CGL,cal,29469,20047,76.62,22.84,0,-1.48,0.0945,0,0,-4.338E-05,0,0,1000
+3-methylthiophene,NA,C5H6S,gas,Ric01,NA,2006-09-01,CGL,cal,29183,19812,76.79,22.74,0,-1.86,0.0961,0,0,-4.558E-05,0,0,1000
+"2,5-dimethylthiophene",NA,C6H8S,gas,Ric01,NA,2006-09-01,CGL,cal,29362,12452,84.11,28.17,0,0.16,0.1077,0,0,-4.608E-05,0,0,1000
+2-isopropylthiophene,NA,C7H10S,gas,Ric01,NA,2006-09-01,CGL,cal,32197,8587,94.24,33.47,0,-3.01,0.1407,0,0,-6.157E-05,0,0,1000
 "methyl iodide",NA,CH3I,gas,RG11,NA,2012-01-07,CGL,cal,3401.53,3209.847,61.458,10.571,0,4.395,0.023241,0,0,-8.49E-06,0,0,NA
 "ethyl iodide",NA,C2H5I,gas,RG11,NA,2012-01-07,CGL,cal,5401.53,-1720.841,70.817,15.808,0,4.12,0.044192,0,0,-1.676E-05,0,0,NA
 "n-propyl iodide",NA,C3H7I,gas,RG11,NA,2012-01-07,CGL,cal,7401.53,-6651.53,80.177,21.759,0,4.959,0.063695,0,0,-2.465E-05,0,0,NA
diff --git a/inst/extdata/OBIGT/organic_liq.csv b/inst/extdata/OBIGT/organic_liq.csv
index a69ab84..a36c055 100644
--- a/inst/extdata/OBIGT/organic_liq.csv
+++ b/inst/extdata/OBIGT/organic_liq.csv
@@ -1,46 +1,46 @@
 name,abbrv,formula,state,ref1,ref2,date,model,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
-pyridine,NA,C5H5N,liq,LH06b.1,NA,2003-07-11,CGL,cal,43370,23890,42.52,31.72,80.86,10.24,0.06434,204200,0,0,0,0,-1000
-piperidine,NA,C5H11N,liq,LH06b.1,NA,2003-07-16,CGL,cal,24270,-20860,50.18,42.95,99.4,2.42,0.09888,983100,0,0,0,0,-1000
-methane,NA,CH4,liq,HOKR98,NA,2006-08-30,CGL,cal,-8976,-18895,30.57,14.68,58.2,-1.55,0.0476,181000,0,0,0,0,111.64
-ethane,NA,C2H6,liq,HOKR98,NA,2006-08-30,CGL,cal,-5877,-22758,39.82,20.8,70,-2.01,0.0667,259700,0,0,0,0,184.57
-propane,NA,C3H8,liq,HOKR98,NA,2006-08-30,CGL,cal,-4612,-28908,47.56,27.05,83,-2.13,0.0851,338400,0,0,0,0,231.08
-butane,NA,C4H10,liq,HOKR98,NA,2006-08-30,CGL,cal,-3349,-35057,55.3,33.49,97,-1.79,0.1026,417100,0,0,0,0,272.66
-pentane,NA,C5H12,liq,HOKR98,NA,2006-08-30,CGL,cal,-2084,-41207,63.04,40.13,111.7,-0.9,0.1189,495800,0,0,0,0,309.22
-hexane,NA,C6H14,liq,HOKR98,NA,2006-08-30,CGL,cal,-819,-47357,70.77,46.91,126.8,0.58,0.1337,574500,0,0,0,0,341.89
-heptane,NA,C7H16,liq,HOKR98,NA,2006-08-30,CGL,cal,447,-53506,78.51,53.83,142.6,2.65,0.147,653200,0,0,0,0,371.57
-octane,NA,C8H18,liq,HOKR98,NA,2006-08-30,CGL,cal,1709,-59656,86.25,60.85,158.7,5.27,0.1588,731900,0,0,0,0,398.82
-nonane,NA,C9H20,liq,HOKR98,NA,2006-08-30,CGL,cal,2975,-65805,93.99,67.95,175,8.35,0.1693,810600,0,0,0,0,423.97
-decane,NA,C10H22,liq,HOKR98,NA,2006-08-30,CGL,cal,4237,-71955,101.73,75.15,191.4,11.78,0.179,889300,0,0,0,0,447.31
-undecane,NA,C11H24,liq,HOKR98,NA,2006-08-30,CGL,cal,5502,-78105,109.47,82.43,208,15.43,0.1882,968000,0,0,0,0,469.08
-dodecane,NA,C12H26,liq,HOKR98,NA,2006-08-30,CGL,cal,6765,-84254,117.21,89.82,224.6,19.16,0.1975,1046700,0,0,0,0,489.47
-tridecane,NA,C13H28,liq,HOKR98,NA,2006-08-30,CGL,cal,8030,-90404,124.95,97.28,241.3,22.84,0.2072,1125400,0,0,0,0,508.62
-tetradecane,NA,C14H30,liq,HOKR98,NA,2006-08-30,CGL,cal,9293,-96553,132.69,104.81,258.2,26.36,0.2177,1204100,0,0,0,0,526.73
-pentadecane,NA,C15H32,liq,HOKR98,NA,2006-08-30,CGL,cal,10558,-102703,140.43,112.41,274.9,29.64,0.2292,1282800,0,0,0,0,543.84
-hexadecane,NA,C16H34,liq,HOKR98,NA,2006-08-30,CGL,cal,11823,-108853,148.16,120.01,291.7,32.63,0.2417,1361500,0,0,0,0,560.01
-heptadecane,NA,C17H36,liq,HOKR98,NA,2006-08-30,CGL,cal,13089,-115002,155.9,127.58,308.6,35.32,0.2551,1440200,0,0,0,0,575.17
-octadecane,NA,C18H38,liq,HOKR98,NA,2006-08-30,CGL,cal,14351,-121152,163.64,135.05,325.4,37.76,0.269,1518900,0,0,0,0,589.5
-nonadecane,NA,C19H40,liq,HOKR98,NA,2006-08-30,CGL,cal,15617,-127301,171.38,142.43,342.3,39.93,0.2835,1597600,0,0,0,0,603.1
-eicosane,NA,C20H42,liq,HOKR98,NA,2006-08-30,CGL,cal,16879,-133451,179.12,149.81,359.2,42.1,0.298,1676300,0,0,0,0,616.95
-heneicosane,NA,C21H44,liq,HOKR98,NA,2006-08-30,CGL,cal,18144,-139601,186.86,157.18,376,44.27,0.3125,1755000,0,0,0,0,629.7
-docosane,NA,C22H46,liq,HOKR98,NA,2006-08-30,CGL,cal,19407,-145750,194.6,164.56,392.9,46.44,0.327,1833700,0,0,0,0,641.8
-tricosane,NA,C23H48,liq,HOKR98,NA,2006-08-30,CGL,cal,20672,-151900,202.34,171.94,409.9,48.61,0.3415,1912400,0,0,0,0,653.4
-tetracosane,NA,C24H50,liq,HOKR98,NA,2006-08-30,CGL,cal,21935,-158049,210.08,179.32,426.8,50.78,0.356,1991100,0,0,0,0,664.6
-pentacosane,NA,C25H52,liq,HOKR98,NA,2006-08-30,CGL,cal,23200,-164199,217.82,186.7,443.7,52.95,0.3705,2069800,0,0,0,0,675.1
-hexacosane,NA,C26H54,liq,HOKR98,NA,2006-08-30,CGL,cal,24465,-170349,225.55,194.08,460.6,55.12,0.385,2148500,0,0,0,0,685.4
-heptacosane,NA,C27H56,liq,HOKR98,NA,2006-08-30,CGL,cal,25731,-176498,233.29,201.46,477.6,57.29,0.3995,2227200,0,0,0,0,695.3
-octacosane,NA,C28H58,liq,HOKR98,NA,2006-08-30,CGL,cal,26993,-182648,241.03,208.83,494.5,59.46,0.414,2305900,0,0,0,0,704.8
-nonacosane,NA,C29H60,liq,HOKR98,NA,2006-08-30,CGL,cal,28259,-188797,248.77,216.21,511.5,61.63,0.4285,2384600,0,0,0,0,714
-triacontane,NA,C30H62,liq,HOKR98,NA,2006-08-30,CGL,cal,29521,-194947,256.51,223.59,528.4,63.8,0.443,2463300,0,0,0,0,722.9
-hentriacontane,NA,C31H64,liq,HOKR98,NA,2006-08-30,CGL,cal,30786,-201097,264.25,230.97,545.4,65.97,0.4575,2542000,0,0,0,0,731
-dotriacontane,NA,C32H66,liq,HOKR98,NA,2006-08-30,CGL,cal,32049,-207246,271.99,238.35,562.3,68.14,0.472,2620700,0,0,0,0,740
-tritriacontane,NA,C33H68,liq,HOKR98,NA,2006-08-30,CGL,cal,33314,-213396,279.73,245.73,579.3,70.31,0.4865,2699400,0,0,0,0,748
-tetratriacontane,NA,C34H70,liq,HOKR98,NA,2006-08-30,CGL,cal,34577,-219545,287.47,253.11,596.2,72.48,0.501,2778100,0,0,0,0,755
-pentatriacontane,NA,C35H72,liq,HOKR98,NA,2006-08-30,CGL,cal,35842,-225695,295.21,260.48,613.2,74.65,0.5155,2856800,0,0,0,0,763
-hexatriacontane,NA,C36H74,liq,HOKR98,NA,2006-08-30,CGL,cal,37107,-231845,302.94,267.86,630.2,76.82,0.53,2935500,0,0,0,0,770
-heptatriacontane,NA,C37H76,liq,HOKR98,NA,2006-08-30,CGL,cal,38373,-237994,310.68,275.24,647.1,78.99,0.5445,3014200,0,0,0,0,777
-octatriacontane,NA,C38H78,liq,HOKR98,NA,2006-08-30,CGL,cal,39635,-244144,318.42,282.62,664.1,81.16,0.559,3092900,0,0,0,0,784
-nonatriacontane,NA,C39H80,liq,HOKR98,NA,2006-08-30,CGL,cal,40901,-250293,326.16,290,681.1,83.33,0.5735,3171600,0,0,0,0,791
-tetracontane,NA,C40H82,liq,HOKR98,NA,2006-08-30,CGL,cal,42163,-256443,333.9,297.38,698.1,85.5,0.588,3250300,0,0,0,0,798
+pyridine,NA,C5H5N,liq,LH06b.1,NA,2003-07-11,CGL,cal,43370,23890,42.52,31.72,80.86,10.24,0.06434,204200,0,0,0,0,1000
+piperidine,NA,C5H11N,liq,LH06b.1,NA,2003-07-16,CGL,cal,24270,-20860,50.18,42.95,99.4,2.42,0.09888,983100,0,0,0,0,1000
+methane,NA,CH4,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-8976,-18895,30.57,14.68,58.2,-1.55,0.0476,181000,0,0,0,0,111.64
+ethane,NA,C2H6,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-5877,-22758,39.82,20.8,70,-2.01,0.0667,259700,0,0,0,0,184.57
+propane,NA,C3H8,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-4612,-28908,47.56,27.05,83,-2.13,0.0851,338400,0,0,0,0,231.08
+butane,NA,C4H10,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-3349,-35057,55.3,33.49,97,-1.79,0.1026,417100,0,0,0,0,272.66
+pentane,NA,C5H12,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-2084,-41207,63.04,40.13,111.7,-0.9,0.1189,495800,0,0,0,0,309.22
+hexane,NA,C6H14,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-819,-47357,70.77,46.91,126.8,0.58,0.1337,574500,0,0,0,0,341.89
+heptane,NA,C7H16,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,447,-53506,78.51,53.83,142.6,2.65,0.147,653200,0,0,0,0,371.57
+octane,NA,C8H18,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,1709,-59656,86.25,60.85,158.7,5.27,0.1588,731900,0,0,0,0,398.82
+nonane,NA,C9H20,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,2975,-65805,93.99,67.95,175,8.35,0.1693,810600,0,0,0,0,423.97
+decane,NA,C10H22,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,4237,-71955,101.73,75.15,191.4,11.78,0.179,889300,0,0,0,0,447.31
+undecane,NA,C11H24,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,5502,-78105,109.47,82.43,208,15.43,0.1882,968000,0,0,0,0,469.08
+dodecane,NA,C12H26,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,6765,-84254,117.21,89.82,224.6,19.16,0.1975,1046700,0,0,0,0,489.47
+tridecane,NA,C13H28,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,8030,-90404,124.95,97.28,241.3,22.84,0.2072,1125400,0,0,0,0,508.62
+tetradecane,NA,C14H30,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,9293,-96553,132.69,104.81,258.2,26.36,0.2177,1204100,0,0,0,0,526.73
+pentadecane,NA,C15H32,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,10558,-102703,140.43,112.41,274.9,29.64,0.2292,1282800,0,0,0,0,543.84
+hexadecane,NA,C16H34,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,11823,-108853,148.16,120.01,291.7,32.63,0.2417,1361500,0,0,0,0,560.01
+heptadecane,NA,C17H36,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,13089,-115002,155.9,127.58,308.6,35.32,0.2551,1440200,0,0,0,0,575.17
+octadecane,NA,C18H38,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,14351,-121152,163.64,135.05,325.4,37.76,0.269,1518900,0,0,0,0,589.5
+nonadecane,NA,C19H40,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,15617,-127301,171.38,142.43,342.3,39.93,0.2835,1597600,0,0,0,0,603.1
+eicosane,NA,C20H42,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,16879,-133451,179.12,149.81,359.2,42.1,0.298,1676300,0,0,0,0,616.95
+heneicosane,NA,C21H44,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,18144,-139601,186.86,157.18,376,44.27,0.3125,1755000,0,0,0,0,629.7
+docosane,NA,C22H46,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,19407,-145750,194.6,164.56,392.9,46.44,0.327,1833700,0,0,0,0,641.8
+tricosane,NA,C23H48,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,20672,-151900,202.34,171.94,409.9,48.61,0.3415,1912400,0,0,0,0,653.4
+tetracosane,NA,C24H50,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,21935,-158049,210.08,179.32,426.8,50.78,0.356,1991100,0,0,0,0,664.6
+pentacosane,NA,C25H52,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,23200,-164199,217.82,186.7,443.7,52.95,0.3705,2069800,0,0,0,0,675.1
+hexacosane,NA,C26H54,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,24465,-170349,225.55,194.08,460.6,55.12,0.385,2148500,0,0,0,0,685.4
+heptacosane,NA,C27H56,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,25731,-176498,233.29,201.46,477.6,57.29,0.3995,2227200,0,0,0,0,695.3
+octacosane,NA,C28H58,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,26993,-182648,241.03,208.83,494.5,59.46,0.414,2305900,0,0,0,0,704.8
+nonacosane,NA,C29H60,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,28259,-188797,248.77,216.21,511.5,61.63,0.4285,2384600,0,0,0,0,714
+triacontane,NA,C30H62,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,29521,-194947,256.51,223.59,528.4,63.8,0.443,2463300,0,0,0,0,722.9
+hentriacontane,NA,C31H64,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,30786,-201097,264.25,230.97,545.4,65.97,0.4575,2542000,0,0,0,0,731
+dotriacontane,NA,C32H66,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,32049,-207246,271.99,238.35,562.3,68.14,0.472,2620700,0,0,0,0,740
+tritriacontane,NA,C33H68,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,33314,-213396,279.73,245.73,579.3,70.31,0.4865,2699400,0,0,0,0,748
+tetratriacontane,NA,C34H70,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,34577,-219545,287.47,253.11,596.2,72.48,0.501,2778100,0,0,0,0,755
+pentatriacontane,NA,C35H72,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,35842,-225695,295.21,260.48,613.2,74.65,0.5155,2856800,0,0,0,0,763
+hexatriacontane,NA,C36H74,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,37107,-231845,302.94,267.86,630.2,76.82,0.53,2935500,0,0,0,0,770
+heptatriacontane,NA,C37H76,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,38373,-237994,310.68,275.24,647.1,78.99,0.5445,3014200,0,0,0,0,777
+octatriacontane,NA,C38H78,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,39635,-244144,318.42,282.62,664.1,81.16,0.559,3092900,0,0,0,0,784
+nonatriacontane,NA,C39H80,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,40901,-250293,326.16,290,681.1,83.33,0.5735,3171600,0,0,0,0,791
+tetracontane,NA,C40H82,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,42163,-256443,333.9,297.38,698.1,85.5,0.588,3250300,0,0,0,0,798
 hentetracontane,NA,C41H84,liq,HOKR98,NA,2006-08-30,CGL,cal,43428,-262593,341.64,304.75,715,87.67,0.6025,3329000,0,0,0,0,NA
 dotetracontane,NA,C42H86,liq,HOKR98,NA,2006-08-30,CGL,cal,44691,-268742,349.38,312.13,732,89.84,0.617,3407700,0,0,0,0,NA
 tritetracontane,NA,C43H88,liq,HOKR98,NA,2006-08-30,CGL,cal,45956,-274892,357.12,319.51,749,92.01,0.6315,3486400,0,0,0,0,NA
@@ -56,175 +56,175 @@ heptacontane,NA,C70H142,liq,HOKR98,NA,2006-08-30,CGL,cal,80089,-440931,566.07,51
 octacontane,NA,C80H162,liq,HOKR98,NA,2006-08-30,CGL,cal,92731,-502427,643.46,592.52,1377.8,172.3,1.168,6398300,0,0,0,0,NA
 nonacontane,NA,C90H182,liq,HOKR98,NA,2006-08-30,CGL,cal,105373,-563293,720.85,666.3,1547.8,194,1.313,7185300,0,0,0,0,NA
 hectane,NA,C100H202,liq,HOKR98,NA,2006-08-30,CGL,cal,118015,-625419,798.24,740.09,1717.8,215.7,1.458,7972300,0,0,0,0,NA
-2-methylpropane,NA,C4H10,liq,HOKR98,NA,2006-08-30,CGL,cal,-4229,-36319,54.02,32.43,100.2,1.84,0.0931,252000,0,0,0,0,261.42
-2-methylbutane,NA,C5H12,liq,HOKR98,NA,2006-08-30,CGL,cal,-2964,-42469,61.76,39.54,115.8,2.93,0.1107,320000,0,0,0,0,301
-2-methylpentane,NA,C6H14,liq,HOKR98,NA,2006-08-30,CGL,cal,-1701,-48618,69.5,46.58,131.9,4.26,0.1273,388000,0,0,0,0,333.42
-2-methylhexane,NA,C7H16,liq,HOKR98,NA,2006-08-30,CGL,cal,-433,-54768,77.23,53.57,148.4,5.85,0.1427,460000,0,0,0,0,363.2
-2-methylheptane,NA,C8H18,liq,HOKR98,NA,2006-08-30,CGL,cal,829,-60918,84.97,60.53,165.2,7.72,0.1569,535900,0,0,0,0,390.8
-2-methyloctane,NA,C9H20,liq,HOKR98,NA,2006-08-30,CGL,cal,2095,-67067,92.71,57.41,182.2,9.81,0.17,614600,0,0,0,0,416.31
-2-methylnonane,NA,C10H22,liq,HOKR98,NA,2006-08-30,CGL,cal,3357,-73217,100.45,74.43,199.3,12.43,0.1818,693300,0,0,0,0,440.15
-2-methyldecane,NA,C11H24,liq,HOKR98,NA,2006-08-30,CGL,cal,4623,-79366,108.19,81.53,216.5,15.51,0.1923,772000,0,0,0,0,432.34
-2-methylundecane,NA,C12H26,liq,HOKR98,NA,2006-08-30,CGL,cal,5885,-85516,115.93,88.74,233.7,18.94,0.202,850700,0,0,0,0,483.2
-2-methyldodecane,NA,C13H28,liq,HOKR98,NA,2006-08-30,CGL,cal,7150,-91666,123.67,96.01,250.9,22.59,0.2112,929400,0,0,0,0,502.7
-2-methyltridecane,NA,C14H30,liq,HOKR98,NA,2006-08-30,CGL,cal,8413,-97815,131.41,103.4,268.2,26.32,0.2205,1008100,0,0,0,0,521.1
-2-methyltetradecane,NA,C15H32,liq,HOKR98,NA,2006-08-30,CGL,cal,9678,-103965,139.15,110.86,285.7,30,0.2302,1086800,0,0,0,0,538.4
-2-methylpentadecane,NA,C16H34,liq,HOKR98,NA,2006-08-30,CGL,cal,10941,-110114,146.89,118.4,303,33.52,0.2407,1165500,0,0,0,0,554.8
-2-methylhexadecane,NA,C17H36,liq,HOKR98,NA,2006-08-30,CGL,cal,12209,-116264,154.62,125.99,320.4,36.8,0.2522,1244200,0,0,0,0,570
-2-methylheptadecane,NA,C18H38,liq,HOKR98,NA,2006-08-30,CGL,cal,13471,-122414,162.36,133.59,337.7,39.79,0.2647,1322900,0,0,0,0,585
-2-methyloctadecane,NA,C19H40,liq,HOKR98,NA,2006-08-30,CGL,cal,14737,-128563,170.1,141.16,355.1,42.48,0.2781,1401600,0,0,0,0,599
-2-methylnonadecane,NA,C20H42,liq,HOKR98,NA,2006-08-30,CGL,cal,15999,-134713,177.84,148.63,372.5,44.92,0.292,1480300,0,0,0,0,612
-3-methylpentane,NA,C6H14,liq,HOKR98,NA,2006-08-30,CGL,cal,-1180,-48097,69.5,45.94,131.9,10.4,0.1093,262000,0,0,0,0,336.42
-3-methylhexane,NA,C7H16,liq,HOKR98,NA,2006-08-30,CGL,cal,88,-54247,77.23,52.78,148.4,12.31,0.1239,314000,0,0,0,0,365
-3-methylheptane,NA,C8H18,liq,HOKR98,NA,2006-08-30,CGL,cal,1350,-60397,84.97,59.71,165.2,14.38,0.1377,379600,0,0,0,0,392.08
-3-methyloctane,NA,C9H20,liq,HOKR98,NA,2006-08-30,CGL,cal,2616,-66546,92.71,66.73,182.2,16.58,0.1509,458300,0,0,0,0,417.36
-3-methylnonane,NA,C10H22,liq,HOKR98,NA,2006-08-30,CGL,cal,3878,-72696,100.45,73.75,199.3,19.2,0.1627,537000,0,0,0,0,441
-3-methyldecane,NA,C11H24,liq,HOKR98,NA,2006-08-30,CGL,cal,5144,-78845,108.19,80.85,216.5,22.28,0.1732,615700,0,0,0,0,463.2
-3-methylundecane,NA,C12H26,liq,HOKR98,NA,2006-08-30,CGL,cal,6406,-84995,115.93,88.05,233.7,25.71,0.1829,694400,0,0,0,0,484
-3-methyldodecane,NA,C13H28,liq,HOKR98,NA,2006-08-30,CGL,cal,7671,-91145,123.67,95.33,250.9,29.36,0.1921,773100,0,0,0,0,503.5
-3-methyltridecane,NA,C14H30,liq,HOKR98,NA,2006-08-30,CGL,cal,8934,-97294,131.41,102.72,268.2,33.09,0.2014,851800,0,0,0,0,521.9
-3-methyltetradecane,NA,C15H32,liq,HOKR98,NA,2006-08-30,CGL,cal,10199,-103444,139.15,110.18,285.7,36.77,0.2111,930500,0,0,0,0,539.5
-3-methylpentadecane,NA,C16H34,liq,HOKR98,NA,2006-08-30,CGL,cal,11462,-109593,146.89,117.71,303,40.29,0.2216,1009200,0,0,0,0,555
-3-methylhexadecane,NA,C17H36,liq,HOKR98,NA,2006-08-30,CGL,cal,12730,-115743,154.62,125.31,320.4,43.57,0.2331,1087900,0,0,0,0,571
-3-methylheptadecane,NA,C18H38,liq,HOKR98,NA,2006-08-30,CGL,cal,13992,-121893,162.36,132.91,337.7,46.56,0.2456,1166600,0,0,0,0,586
-3-methyloctadecane,NA,C19H40,liq,HOKR98,NA,2006-08-30,CGL,cal,15258,-128042,170.1,140.48,355.1,49.25,0.259,1245300,0,0,0,0,600
-3-methylnonadecane,NA,C20H42,liq,HOKR98,NA,2006-08-30,CGL,cal,16520,-134192,177.84,147.95,372.5,51.69,0.2729,1324000,0,0,0,0,613
-"2,3-dimethylpentane",NA,C7H16,liq,HOKR98,NA,2006-08-30,CGL,cal,-795,-55509,75.96,52.19,149.9,14.81,0.1177,203100,0,0,0,0,362.93
-4-methylpentane,NA,C8H18,liq,HOKR98,NA,2006-08-30,CGL,cal,1350,-60397,84.97,60.01,165.2,24.23,0.12,0,0,0,0,0,390.86
-cyclopropane,NA,C3H6,liq,HOKR98,NA,2006-08-30,CGL,cal,NA,8219,NA,21.46,59.7,4.9,0.0507,128500,0,0,0,0,240.3
-cyclobutane,NA,C4H8,liq,HOKR98,NA,2006-08-30,CGL,cal,26876,889,43.26,26.07,76.6,2,0.073,205000,0,0,0,0,285.66
-cyclopentane,NA,C5H10,liq,HOKR98,NA,2006-08-30,CGL,cal,8772,-25289,48.79,30.3,93.5,-2,0.0979,276900,0,0,0,0,322.41
-cyclohexane,NA,C6H12,liq,HOKR98,NA,2006-08-30,CGL,cal,6444,-37321,48.84,37.17,110.4,-1.05,0.115,350000,0,0,0,0,353.89
-cycloheptane,NA,C7H14,liq,HOKR98,NA,2006-08-30,CGL,cal,13335,-37431,57.97,43.24,127.3,0.3,0.128,425000,0,0,0,0,391.94
-cyclooctane,NA,C8H16,liq,HOKR98,NA,2006-08-30,CGL,cal,19008,-40091,62.62,51.51,144.2,4.9,0.1379,488700,0,0,0,0,424.29
-toluene,NA,C7H8,liq,HOKR98,NA,2006-08-30,CGL,cal,28232,2952,49.75,37.6,106.4,8.65,0.0872,262000,0,0,0,0,383.78
-"1,2-dimethylbenzene",NA,C8H10,liq,HOKR98,NA,2006-08-30,CGL,cal,27494,-5019,58.09,44.94,124.1,10.35,0.103,345000,0,0,0,0,417.58
-"1,3-dimethylbenzene",NA,C8H10,liq,HOKR98,NA,2006-08-30,CGL,cal,26715,-5798,58.09,43.79,123.8,3.59,0.118,446000,0,0,0,0,412.3
-"1,4-dimethylbenzene",NA,C8H10,liq,HOKR98,NA,2006-08-30,CGL,cal,26715,-5798,58.09,43.52,124,0.19,0.1191,695000,0,0,0,0,411.51
-"1,2,3-trimethylbenzene",NA,C9H12,liq,HOKR98,NA,2006-08-30,CGL,cal,26756,-12990,66.44,51.63,142.1,11.4,0.1188,428000,0,0,0,0,449.27
-"1,2,4-trimethylbenzene",NA,C9H12,liq,HOKR98,NA,2006-08-30,CGL,cal,25977,-13769,66.44,51.38,142,15.57,0.1088,300000,0,0,0,0,442.53
-"1,3,5-trimethylbenzene",NA,C9H12,liq,HOKR98,NA,2006-08-30,CGL,cal,25198,-14548,66.44,50,141.6,15.38,0.1077,223000,0,0,0,0,437.89
-"1,2,3,4-tetramethylbenzene",NA,C10H14,liq,HOKR98,NA,2006-08-30,CGL,cal,26017,-20960,74.79,58.04,160.3,12.16,0.1346,511000,0,0,0,0,478
-pentamethylbenzene,NA,C11H16,liq,HOKR98,NA,2006-08-30,CGL,cal,25279,-28931,83.14,64.28,178.6,12.76,0.1504,594000,0,0,0,0,505
-hexamethylbenzene,NA,C12H18,liq,HOKR98,NA,2006-08-30,CGL,cal,25317,-36123,91.49,70.27,196.9,13.1,0.1662,677000,0,0,0,0,538
-benzene,NA,C6H6,liq,HOKR98,NA,2006-08-30,CGL,cal,29749,11702,41.4,32.51,89.5,4.86,0.079,364000,0,0,0,0,353.25
-ethylbenzene,NA,C8H10,liq,HOKR98,NA,2006-08-30,CGL,cal,28644,-2978,61.08,44.39,131.7,10.01,0.1033,318400,0,0,0,0,409.34
-n-propylbenzene,NA,C9H12,liq,HOKR98,NA,2006-08-30,CGL,cal,29909,-9128,68.82,51.17,148.8,11.32,0.1193,380400,0,0,0,0,432.37
-n-butylbenzene,NA,C10H14,liq,HOKR98,NA,2006-08-30,CGL,cal,31172,-15277,76.56,57.97,165.8,12.65,0.135,450900,0,0,0,0,456.42
-n-pentylbenzene,NA,C11H16,liq,HOKR98,NA,2006-08-30,CGL,cal,32437,-21427,84.3,64.75,182.8,14.13,0.1498,529600,0,0,0,0,478.61
-n-hexylbenzene,NA,C12H18,liq,HOKR98,NA,2006-08-30,CGL,cal,33703,-27576,92.03,71.67,199.9,16.2,0.1631,608300,0,0,0,0,499.3
-n-heptylbenzene,NA,C13H20,liq,HOKR98,NA,2006-08-30,CGL,cal,34968,-33726,99.77,78.69,216.9,18.82,0.1749,687000,0,0,0,0,519.3
-n-octylbenzene,NA,C14H22,liq,HOKR98,NA,2006-08-30,CGL,cal,36230,-39876,107.51,85.79,234,21.9,0.1854,765700,0,0,0,0,537.6
-n-nonylbenzene,NA,C15H24,liq,HOKR98,NA,2006-08-30,CGL,cal,37496,-46025,115.25,93,251,25.33,0.1951,844400,0,0,0,0,555.2
-n-decylbenzene,NA,C16H26,liq,HOKR98,NA,2006-08-30,CGL,cal,38758,-52175,122.99,100.28,268,28.98,0.2043,923100,0,0,0,0,571.04
-n-undecylbenzene,NA,C17H28,liq,HOKR98,NA,2006-08-30,CGL,cal,40024,-58324,130.73,107.66,285.1,32.71,0.2136,1001800,0,0,0,0,586.4
-n-dodecylbenzene,NA,C18H30,liq,HOKR98,NA,2006-08-30,CGL,cal,41286,-64474,138.47,115.12,302.1,36.39,0.2233,1080500,0,0,0,0,600.8
-n-tridecylbenzene,NA,C19H32,liq,HOKR98,NA,2006-08-30,CGL,cal,42551,-70624,146.21,122.66,319.1,39.91,0.2338,1159200,0,0,0,0,614.5
-n-tetradecylbenzene,NA,C20H34,liq,HOKR98,NA,2006-08-30,CGL,cal,43814,-76773,153.95,130.25,336.1,43.19,0.2453,1237900,0,0,0,0,627
-methanol,NA,CH3OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-39858,-57149,30.4,19.4,39,-13.1,0.0883,548500,0,0,0,0,337.85
-ethanol,NA,C2H5OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-41027,-65705,38.19,26.8,59.2,-174.9,0.78,3065000,0,-0.000735,0,0,351.44
-n-propanol,NA,C3H7OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-39762,-71855,45.93,34.35,76.1,-269.7,1.1745,4750000,0,-0.00112,0,0,370.35
-n-butanol,NA,C4H9OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-38500,-78004,53.67,42.44,92.5,-320.12,1.4065,5620000,0,-0.00135,0,0,390.88
-n-pentanol,NA,C5H11OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-37235,-84154,61.41,49.79,109.1,-356.23,1.59,6200000,0,-0.00155,0,0,410.95
-n-hexanol,NA,C6H13OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-35969,-90304,69.14,57.03,125.7,-390.5,1.77,6700000,0,-0.00175,0,0,430.15
-n-heptanol,NA,C7H15OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-34703,-96453,76.88,66.02,142.4,-416.5,1.93,7130000,0,-0.0019475,0,0,449.4
-n-octanol,NA,C8H17OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-33441,-102603,84.62,73.5,159.1,-439.8,2.055,7600000,0,-0.00208,0,0,468.35
-n-nonanol,NA,C9H19OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-32175,-108752,92.36,81.45,175.8,-463.6,2.196,7950000,0,-0.00224,0,0,486.25
-n-decanol,NA,C10H21OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-30913,-114902,100.1,88.92,192.7,-488.78,2.34,8300000,0,-0.0024,0,0,502.95
-n-undecanol,NA,C11H23OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-29648,-121052,107.84,96.93,209.5,-505.3,2.44,8660000,0,-0.002505,0,0,518.15
-n-dodecanol,NA,C12H25OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-28385,-127201,115.58,105.33,226.2,-520.55,2.5443,8998000,0,-0.0026315,0,0,533.15
-n-tridecanol,NA,C13H27OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-27120,-133351,123.32,NA,243,0,0,0,0,0,0,0,547.15
-n-tetradecanol,NA,C14H29OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-25827,-139500,131.06,NA,259.8,0,0,0,0,0,0,0,560.15
-n-pentadecanol,NA,C15H31OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-24592,-145650,138.8,NA,276.7,0,0,0,0,0,0,0,573.15
-n-hexadecanol,NA,C16H33OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-23327,-151800,146.53,NA,293.5,0,0,0,0,0,0,0,585.15
-n-heptadecanol,NA,C17H35OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-22064,-157949,154.27,NA,310.3,0,0,0,0,0,0,0,597.15
-n-octadecanol,NA,C18H37OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-20799,-164099,162.01,NA,327.1,0,0,0,0,0,0,0,608.15
-n-nonadecanol,NA,C19H39OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-19533,-170248,169.75,NA,344,0,0,0,0,0,0,0,618.15
-n-eicosanol,NA,C20H41OH,liq,HOKR98,NA,2006-08-30,CGL,cal,-18271,-176398,177.49,NA,360.8,0,0,0,0,0,0,0,629.15
-"ethylene glycol",NA,C2H4(OH)2,liq,HOKR98,NA,2006-08-30,CGL,cal,-76178,-108652,36.56,35.69,56,11.25,0.0877,11000,0,-2.06E-05,0,0,472.45
-glycerol,NA,C3H5(OH)3,liq,HOKR98,NA,2006-08-30,CGL,cal,-112515,-161018,39.92,52.33,73,-211.48,1.0726,3958000,0,-0.0011307,0,0,563.15
-methanethiol,NA,CH3SH,liq,HOKR98,NA,2006-08-30,CGL,cal,-2107,-11365,40.45,21.62,52.3,11.48,0.0289,135000,0,0,0,0,279.11
-ethanethiol,NA,C2H5SH,liq,HOKR98,NA,2006-08-30,CGL,cal,-1714,-17763,50.27,28.16,65.7,13.75,0.0414,184000,0,0,0,0,308.2
-n-propanethiol,NA,C3H7SH,liq,HOKR98,NA,2006-08-30,CGL,cal,-449,-23913,58.01,34.48,80.1,15.46,0.0548,238700,0,0,0,0,340
-n-butanethiol,NA,C4H9SH,liq,HOKR98,NA,2006-08-30,CGL,cal,814,-30062,65.75,41.25,95.5,17.2,0.0694,298300,0,0,0,0,371.6
-n-pentanethiol,NA,C5H11SH,liq,HOKR98,NA,2006-08-30,CGL,cal,2079,-36212,73.49,48.12,111.4,18.75,0.0848,363100,0,0,0,0,399.8
-n-hexanethiol,NA,C6H13SH,liq,HOKR98,NA,2006-08-30,CGL,cal,3342,-42361,81.23,55.06,127.5,20.18,0.1006,434100,0,0,0,0,425.8
-n-heptanethiol,NA,C7H15SH,liq,HOKR98,NA,2006-08-30,CGL,cal,4607,-48511,88.97,62.1,143.8,21.6,0.1165,512800,0,0,0,0,450.1
-n-octanethiol,NA,C8H17SH,liq,HOKR98,NA,2006-08-30,CGL,cal,5869,-54611,96.71,69.22,160.2,23.18,0.1321,591500,0,0,0,0,472.2
-n-nonanethiol,NA,C9H19SH,liq,HOKR98,NA,2006-08-30,CGL,cal,7135,-60810,104.45,76.43,176.8,25.12,0.1468,670200,0,0,0,0,493
-n-decanethiol,NA,C10H21SH,liq,HOKR98,NA,2006-08-30,CGL,cal,8397,-66960,112.19,83.72,193.3,27.56,0.1601,748900,0,0,0,0,512.4
-n-undecanethiol,NA,C11H23SH,liq,HOKR98,NA,2006-08-30,CGL,cal,9666,-73109,119.92,91,209.9,31.21,0.1693,827600,0,0,0,0,530.6
-n-dodecanethiol,NA,C12H25SH,liq,HOKR98,NA,2006-08-30,CGL,cal,10928,-79259,127.66,98.38,226.5,34.94,0.1786,906300,0,0,0,0,547.8
-n-tridecanethiol,NA,C13H27SH,liq,HOKR98,NA,2006-08-30,CGL,cal,12193,-85409,135.4,105.84,243.1,38.62,0.1883,985000,0,0,0,0,564
-n-tetradecanethiol,NA,C14H29SH,liq,HOKR98,NA,2006-08-30,CGL,cal,13456,-91558,143.14,113.38,259.7,42.14,0.1988,1063700,0,0,0,0,579.4
-n-pentadecanethiol,NA,C15H31SH,liq,HOKR98,NA,2006-08-30,CGL,cal,14721,-97708,150.88,120.97,276.4,45.42,0.2103,1142400,0,0,0,0,593.9
-n-hexadecanethiol,NA,C16H33SH,liq,HOKR98,NA,2006-08-30,CGL,cal,15983,-103857,158.62,128.57,293,48.41,0.2228,1221100,0,0,0,0,607
-n-heptadecanethiol,NA,C17H35SH,liq,HOKR98,NA,2006-08-30,CGL,cal,17249,-110007,166.36,136.15,309.7,51.1,0.2362,1299800,0,0,0,0,621
-n-octadecanethiol,NA,C18H37SH,liq,HOKR98,NA,2006-08-30,CGL,cal,18511,-116157,174.1,143.61,326.4,53.54,0.2501,1378500,0,0,0,0,633
-n-nonadecanethiol,NA,C19H39SH,liq,HOKR98,NA,2006-08-30,CGL,cal,19777,-122306,181.84,151.99,343.1,55.71,0.2646,1457200,0,0,0,0,645
-n-eicosanethiol,NA,C20H41SH,liq,HOKR98,NA,2006-08-30,CGL,cal,21039,-128456,189.58,158.37,359.7,57.88,0.2791,1535900,0,0,0,0,656
-"acetic acid",NA,C2H4O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-92284,-115349,36.88,29.42,49.8,12.04,0.0583,0,0,0,0,0,391.05
-"propanoic acid",NA,C3H6O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-91173,-121119,46.41,36.44,67.3,-0.62,0.1066,468800,0,0,0,0,413.98
-"n-butanoic acid",NA,C4H8O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-89910,-127268,54.15,42.7,83.1,-0.28,0.12356,547500,0,0,0,0,436.42
-"n-pentanoic acid",NA,C5H10O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-88645,-133418,61.89,49.48,99.4,0.52,0.1406,626200,0,0,0,0,458.7
-"n-hexanoic acid",NA,C6H12O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-87382,-139568,69.63,56.47,115.7,1.88,0.1565,704900,0,0,0,0,478.9
-"n-heptanoic acid",NA,C7H14O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-86117,-145717,77.37,63.51,132.2,3.83,0.1706,783600,0,0,0,0,496.2
-"n-octanoic acid",NA,C8H16O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-84852,-151867,85.1,70.43,148.8,5.9,0.1839,862300,0,0,0,0,513.1
-"n-nonanoic acid",NA,C9H18O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-83586,-158016,92.84,77.45,165.3,8.52,0.1957,941000,0,0,0,0,528.8
-"n-decanoic acid",NA,C10H20O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-82324,-164166,100.58,84.55,181.9,11.6,0.2062,1019700,0,0,0,0,543
-"n-undecanoic acid",NA,C11H22O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-81058,-170316,108.32,91.76,198.5,15.03,0.2159,1098400,0,0,0,0,557.4
-"n-dodecanoic acid",NA,C12H24O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-79796,-176465,116.06,99.04,215.2,18.68,0.2251,1177100,0,0,0,0,571.9
-"n-tridecanoic acid",NA,C13H26O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-78531,-182615,123.8,106.42,231.8,22.41,0.2344,1255800,0,0,0,0,585.3
-"n-tetradecanoic acid",NA,C14H28O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-77268,-188764,131.54,113.88,248.4,26.09,0.2441,1334500,0,0,0,0,599.4
-"n-pentadecanoic acid",NA,C15H30O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-76003,-194914,139.28,121.42,265.1,29.61,0.2546,1413200,0,0,0,0,612.1
-"n-hexadecanoic acid",NA,C16H32O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-74740,-201064,147.02,129.01,281.8,32.89,0.2661,1491900,0,0,0,0,624.1
-"n-heptadecanoic acid",NA,C17H34O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-73474,-207213,154.76,136.61,298.4,35.88,0.2786,1570600,0,0,0,0,635.8
-"n-octadecanoic acid",NA,C18H36O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-72210,-213363,162.49,144.18,315.1,38.57,0.292,1649300,0,0,0,0,648.4
-"n-nonadecanoic acid",NA,C19H38O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-70944,-219512,170.23,151.65,331.7,41.01,0.3059,1728000,0,0,0,0,659
-"n-eicosanoic acid",NA,C20H40O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-69682,-225662,177.97,159.03,348.4,43.18,0.3204,1806700,0,0,0,0,670
-thiophenol,NA,C6H6S,liq,HOKR98,NA,2006-08-30,CGL,cal,31818,15020,53.25,41.4,102.7,21.94,0.0572,213600,0,0,0,0,442.29
-acetone,NA,C3H6O,liq,HOKR98,NA,2006-08-30,CGL,cal,-37037,-59273,47.75,30.32,67.7,10.29,0.0583,235700,0,0,0,0,329.4
-2-butanone,NA,C4H8O,liq,HOKR98,NA,2006-08-30,CGL,cal,-36212,-65368,57.15,38.04,87.2,22.49,0.0462,158100,0,0,0,0,352.79
-ethylacetate,NA,C4H8O2,liq,HOKR98,NA,2006-08-30,CGL,cal,-79472,-114490,62,40.93,96.6,9.36,0.0893,439900,0,0,0,0,350.21
-3-methylpyridine,NA,C6H7N,liq,HOKR98,NA,2006-08-30,CGL,cal,41211,14750,51.7,37.94,98.6,12.33,0.0759,265100,0,0,0,0,417.29
-quinoline,NA,C9H7N,liq,HOKR98,NA,2006-08-30,CGL,cal,63277,35650,51.9,46.64,118.2,18.98,0.0909,49600,0,0,0,0,510.8
-2-methylheneicosane,NA,C22H46,liq,RH98,NA,2006-08-31,CGL,cal,18526,-147013,193.32,163.39,407.2,49.26,0.321,1637700,0,0,0,0,-1000
-3-methylheneicosane,NA,C22H46,liq,RH98,NA,2006-08-31,CGL,cal,19047,-146492,193.32,162.71,407.2,56.03,0.3019,1481400,0,0,0,0,-1000
-methylcyclopentane,NA,C6H12,liq,RH98,NA,2006-08-31,CGL,cal,8826,-32000,58.7,37.97,114.2,8.69,0.0919,167000,0,0,0,0,-1000
-"1,1-dimethylcyclopentane",NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,8044,-41121,63.34,44.66,128,7.86,0.1154,212800,0,0,0,0,-1000
-"cis-1,2-dimethylcyclopentane",NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,9369,-39501,64.33,45.12,134.6,9.37,0.1113,227900,0,0,0,0,-1000
-"trans-1,2-dimethylcyclopentane",NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,7898,-40921,64.5,44.99,134.6,10.97,0.1049,243500,0,0,0,0,-1000
-ethylcyclopentane,NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,10615,-37629,66.43,44.73,131,9.1,0.111,225000,0,0,0,0,-1000
-n-propylcyclopentane,NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,11877,-43779,74.17,51.84,147.9,10.46,0.1281,283000,0,0,0,0,-1000
-n-butylcyclopentane,NA,C9H18,liq,RH98,NA,2006-08-31,CGL,cal,13143,-49928,81.91,58.68,164.8,12.69,0.1414,341000,0,0,0,0,-1000
-n-pentylcyclopentane,NA,C10H20,liq,RH98,NA,2006-08-31,CGL,cal,14405,-56078,89.65,65.87,181.7,15.8,0.153,396000,0,0,0,0,-1000
-n-hexylcylcopentane,NA,C11H22,liq,RH98,NA,2006-08-31,CGL,cal,15670,-62228,97.39,73.12,198.7,18.8,0.165,456000,0,0,0,0,-1000
-n-heptylcyclopentane,NA,C12H24,liq,RH98,NA,2006-08-31,CGL,cal,16933,-68377,105.13,80.13,215.6,21.9,0.176,512000,0,0,0,0,-1000
-n-octylcyclopentane,NA,C13H26,liq,RH98,NA,2006-08-31,CGL,cal,18198,-74527,112.87,87.46,232.6,25,0.188,570000,0,0,0,0,-1000
-n-nonylcyclopentane,NA,C14H28,liq,RH98,NA,2006-08-31,CGL,cal,19461,-80676,120.61,94.79,249.7,28.1,0.2,628000,0,0,0,0,-1000
-n-decylcyclopentane,NA,C15H30,liq,RH98,NA,2006-08-31,CGL,cal,20726,-86826,128.35,101.89,266.7,31.08,0.2115,689000,0,0,0,0,-1000
-n-undecylcyclopentane,NA,C16H32,liq,RH98,NA,2006-08-31,CGL,cal,21988,-92976,136.09,108.96,283.7,34.1,0.223,744000,0,0,0,0,-1000
-n-dodecylcyclopentane,NA,C17H34,liq,RH98,NA,2006-08-31,CGL,cal,23257,-99125,143.82,116.41,300.7,37.3,0.235,804000,0,0,0,0,-1000
-methylcyclohexane,NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,6211,-44281,58.89,44.35,131,13.75,0.098,123000,0,0,0,0,-1000
-"1,1-dimethylcyclohexane",NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,6450,-52277,63.87,50.02,144,3.37,0.1432,351400,0,0,0,0,-1000
-"cis-1,2-dimethylcyclohexane",NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,7618,-50617,65.52,50.24,151.4,6.66,0.1337,330600,0,0,0,0,-1000
-"trans-1,2-dimethylcyclohexane",NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,6143,-52157,65.3,49.98,151.4,7.44,0.1326,266900,0,0,0,0,-1000
-ethylcyclohexane,NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,7995,-49909,66.63,50.91,147.9,11.6,0.124,208000,0,0,0,0,-1000
-n-propylcyclohexane,NA,C9H18,liq,RH98,NA,2006-08-31,CGL,cal,9260,-56059,74.37,57.99,164.8,10.85,0.147,294000,0,0,0,0,-1000
-n-butylcyclohexane,NA,C10H20,liq,RH98,NA,2006-08-31,CGL,cal,10523,-62208,82.11,64.96,181.7,11.2,0.166,379000,0,0,0,0,-1000
-n-pentylcyclohexane,NA,C11H22,liq,RH98,NA,2006-08-31,CGL,cal,11788,-68358,89.85,72.14,198.7,11.75,0.185,465000,0,0,0,0,-1000
-n-hexylcyclohexane,NA,C12H24,liq,RH98,NA,2006-08-31,CGL,cal,13050,-74508,97.59,79.76,215.6,12.75,0.204,550000,0,0,0,0,-1000
-n-heptylcyclohexane,NA,C13H26,liq,RH98,NA,2006-08-31,CGL,cal,14316,-80657,105.33,86.94,232.6,14.2,0.22,635000,0,0,0,0,-1000
-n-octylcyclohexane,NA,C14H28,liq,RH98,NA,2006-08-31,CGL,cal,15578,-86807,113.07,93.98,249.7,15.8,0.235,721000,0,0,0,0,-1000
-n-nonylcyclohexane,NA,C15H30,liq,RH98,NA,2006-08-31,CGL,cal,16843,-92957,120.81,101.21,266.7,17.9,0.249,806000,0,0,0,0,-1000
-n-decylcyclohexane,NA,C16H32,liq,RH98,NA,2006-08-31,CGL,cal,18109,-99106,128.54,108.14,283.7,20.3,0.261,891000,0,0,0,0,-1000
-n-undecylcyclohexane,NA,C17H34,liq,RH98,NA,2006-08-31,CGL,cal,19374,-105256,136.28,116.09,300.7,24,0.272,977000,0,0,0,0,-1000
-n-dodecylcyclohexane,NA,C18H36,liq,RH98,NA,2006-08-31,CGL,cal,20637,-111405,144.02,124.98,317.7,28.95,0.282,1062000,0,0,0,0,-1000
-cis-hexahydroindan,NA,C9H16,liq,RH98,NA,2006-08-31,CGL,cal,17850,-41410,63.45,51.2,160.4,-1.76,0.1613,433200,0,0,0,0,-1000
-trans-hexahydroindan,NA,C9H16,liq,RH98,NA,2006-08-31,CGL,cal,17581,-42150,61.87,50.16,160.4,-3.04,0.1594,504200,0,0,0,0,-1000
-cis-decalin,NA,C10H18,liq,RH98,NA,2006-08-31,CGL,cal,16566,-52450,63.34,55.45,177.3,-1.45,0.1731,470100,0,0,0,0,-1000
-trans-decalin,NA,C10H18,liq,RH98,NA,2006-08-31,CGL,cal,13882,-55140,63.32,54.62,177.3,-0.68,0.1705,397000,0,0,0,0,-1000
-"2,7-dimethylnaphthalene",NA,C12H12,liq,RH98,NA,2006-08-31,CGL,cal,44198,3632,67.8,59.74,NA,24.92,0.1168,0,0,0,0,0,-1000
-triphenylene,NA,C18H12,liq,RH98,NA,2006-08-31,CGL,cal,83117,39918,67.2,81.51,189,41.02,0.1358,0,0,0,0,0,-1000
+2-methylpropane,NA,C4H10,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-4229,-36319,54.02,32.43,100.2,1.84,0.0931,252000,0,0,0,0,261.42
+2-methylbutane,NA,C5H12,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-2964,-42469,61.76,39.54,115.8,2.93,0.1107,320000,0,0,0,0,301
+2-methylpentane,NA,C6H14,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-1701,-48618,69.5,46.58,131.9,4.26,0.1273,388000,0,0,0,0,333.42
+2-methylhexane,NA,C7H16,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-433,-54768,77.23,53.57,148.4,5.85,0.1427,460000,0,0,0,0,363.2
+2-methylheptane,NA,C8H18,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,829,-60918,84.97,60.53,165.2,7.72,0.1569,535900,0,0,0,0,390.8
+2-methyloctane,NA,C9H20,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,2095,-67067,92.71,57.41,182.2,9.81,0.17,614600,0,0,0,0,416.31
+2-methylnonane,NA,C10H22,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,3357,-73217,100.45,74.43,199.3,12.43,0.1818,693300,0,0,0,0,440.15
+2-methyldecane,NA,C11H24,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,4623,-79366,108.19,81.53,216.5,15.51,0.1923,772000,0,0,0,0,432.34
+2-methylundecane,NA,C12H26,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,5885,-85516,115.93,88.74,233.7,18.94,0.202,850700,0,0,0,0,483.2
+2-methyldodecane,NA,C13H28,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,7150,-91666,123.67,96.01,250.9,22.59,0.2112,929400,0,0,0,0,502.7
+2-methyltridecane,NA,C14H30,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,8413,-97815,131.41,103.4,268.2,26.32,0.2205,1008100,0,0,0,0,521.1
+2-methyltetradecane,NA,C15H32,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,9678,-103965,139.15,110.86,285.7,30,0.2302,1086800,0,0,0,0,538.4
+2-methylpentadecane,NA,C16H34,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,10941,-110114,146.89,118.4,303,33.52,0.2407,1165500,0,0,0,0,554.8
+2-methylhexadecane,NA,C17H36,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,12209,-116264,154.62,125.99,320.4,36.8,0.2522,1244200,0,0,0,0,570
+2-methylheptadecane,NA,C18H38,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,13471,-122414,162.36,133.59,337.7,39.79,0.2647,1322900,0,0,0,0,585
+2-methyloctadecane,NA,C19H40,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,14737,-128563,170.1,141.16,355.1,42.48,0.2781,1401600,0,0,0,0,599
+2-methylnonadecane,NA,C20H42,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,15999,-134713,177.84,148.63,372.5,44.92,0.292,1480300,0,0,0,0,612
+3-methylpentane,NA,C6H14,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-1180,-48097,69.5,45.94,131.9,10.4,0.1093,262000,0,0,0,0,336.42
+3-methylhexane,NA,C7H16,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,88,-54247,77.23,52.78,148.4,12.31,0.1239,314000,0,0,0,0,365
+3-methylheptane,NA,C8H18,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,1350,-60397,84.97,59.71,165.2,14.38,0.1377,379600,0,0,0,0,392.08
+3-methyloctane,NA,C9H20,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,2616,-66546,92.71,66.73,182.2,16.58,0.1509,458300,0,0,0,0,417.36
+3-methylnonane,NA,C10H22,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,3878,-72696,100.45,73.75,199.3,19.2,0.1627,537000,0,0,0,0,441
+3-methyldecane,NA,C11H24,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,5144,-78845,108.19,80.85,216.5,22.28,0.1732,615700,0,0,0,0,463.2
+3-methylundecane,NA,C12H26,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,6406,-84995,115.93,88.05,233.7,25.71,0.1829,694400,0,0,0,0,484
+3-methyldodecane,NA,C13H28,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,7671,-91145,123.67,95.33,250.9,29.36,0.1921,773100,0,0,0,0,503.5
+3-methyltridecane,NA,C14H30,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,8934,-97294,131.41,102.72,268.2,33.09,0.2014,851800,0,0,0,0,521.9
+3-methyltetradecane,NA,C15H32,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,10199,-103444,139.15,110.18,285.7,36.77,0.2111,930500,0,0,0,0,539.5
+3-methylpentadecane,NA,C16H34,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,11462,-109593,146.89,117.71,303,40.29,0.2216,1009200,0,0,0,0,555
+3-methylhexadecane,NA,C17H36,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,12730,-115743,154.62,125.31,320.4,43.57,0.2331,1087900,0,0,0,0,571
+3-methylheptadecane,NA,C18H38,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,13992,-121893,162.36,132.91,337.7,46.56,0.2456,1166600,0,0,0,0,586
+3-methyloctadecane,NA,C19H40,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,15258,-128042,170.1,140.48,355.1,49.25,0.259,1245300,0,0,0,0,600
+3-methylnonadecane,NA,C20H42,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,16520,-134192,177.84,147.95,372.5,51.69,0.2729,1324000,0,0,0,0,613
+"2,3-dimethylpentane",NA,C7H16,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-795,-55509,75.96,52.19,149.9,14.81,0.1177,203100,0,0,0,0,362.93
+4-methylpentane,NA,C8H18,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,1350,-60397,84.97,60.01,165.2,24.23,0.12,0,0,0,0,0,390.86
+cyclopropane,NA,C3H6,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,NA,8219,NA,21.46,59.7,4.9,0.0507,128500,0,0,0,0,240.3
+cyclobutane,NA,C4H8,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,26876,889,43.26,26.07,76.6,2,0.073,205000,0,0,0,0,285.66
+cyclopentane,NA,C5H10,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,8772,-25289,48.79,30.3,93.5,-2,0.0979,276900,0,0,0,0,322.41
+cyclohexane,NA,C6H12,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,6444,-37321,48.84,37.17,110.4,-1.05,0.115,350000,0,0,0,0,353.89
+cycloheptane,NA,C7H14,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,13335,-37431,57.97,43.24,127.3,0.3,0.128,425000,0,0,0,0,391.94
+cyclooctane,NA,C8H16,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,19008,-40091,62.62,51.51,144.2,4.9,0.1379,488700,0,0,0,0,424.29
+toluene,NA,C7H8,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,28232,2952,49.75,37.6,106.4,8.65,0.0872,262000,0,0,0,0,383.78
+"1,2-dimethylbenzene",NA,C8H10,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,27494,-5019,58.09,44.94,124.1,10.35,0.103,345000,0,0,0,0,417.58
+"1,3-dimethylbenzene",NA,C8H10,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,26715,-5798,58.09,43.79,123.8,3.59,0.118,446000,0,0,0,0,412.3
+"1,4-dimethylbenzene",NA,C8H10,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,26715,-5798,58.09,43.52,124,0.19,0.1191,695000,0,0,0,0,411.51
+"1,2,3-trimethylbenzene",NA,C9H12,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,26756,-12990,66.44,51.63,142.1,11.4,0.1188,428000,0,0,0,0,449.27
+"1,2,4-trimethylbenzene",NA,C9H12,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,25977,-13769,66.44,51.38,142,15.57,0.1088,300000,0,0,0,0,442.53
+"1,3,5-trimethylbenzene",NA,C9H12,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,25198,-14548,66.44,50,141.6,15.38,0.1077,223000,0,0,0,0,437.89
+"1,2,3,4-tetramethylbenzene",NA,C10H14,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,26017,-20960,74.79,58.04,160.3,12.16,0.1346,511000,0,0,0,0,478
+pentamethylbenzene,NA,C11H16,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,25279,-28931,83.14,64.28,178.6,12.76,0.1504,594000,0,0,0,0,505
+hexamethylbenzene,NA,C12H18,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,25317,-36123,91.49,70.27,196.9,13.1,0.1662,677000,0,0,0,0,538
+benzene,NA,C6H6,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,29749,11702,41.4,32.51,89.5,4.86,0.079,364000,0,0,0,0,353.25
+ethylbenzene,NA,C8H10,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,28644,-2978,61.08,44.39,131.7,10.01,0.1033,318400,0,0,0,0,409.34
+n-propylbenzene,NA,C9H12,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,29909,-9128,68.82,51.17,148.8,11.32,0.1193,380400,0,0,0,0,432.37
+n-butylbenzene,NA,C10H14,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,31172,-15277,76.56,57.97,165.8,12.65,0.135,450900,0,0,0,0,456.42
+n-pentylbenzene,NA,C11H16,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,32437,-21427,84.3,64.75,182.8,14.13,0.1498,529600,0,0,0,0,478.61
+n-hexylbenzene,NA,C12H18,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,33703,-27576,92.03,71.67,199.9,16.2,0.1631,608300,0,0,0,0,499.3
+n-heptylbenzene,NA,C13H20,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,34968,-33726,99.77,78.69,216.9,18.82,0.1749,687000,0,0,0,0,519.3
+n-octylbenzene,NA,C14H22,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,36230,-39876,107.51,85.79,234,21.9,0.1854,765700,0,0,0,0,537.6
+n-nonylbenzene,NA,C15H24,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,37496,-46025,115.25,93,251,25.33,0.1951,844400,0,0,0,0,555.2
+n-decylbenzene,NA,C16H26,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,38758,-52175,122.99,100.28,268,28.98,0.2043,923100,0,0,0,0,571.04
+n-undecylbenzene,NA,C17H28,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,40024,-58324,130.73,107.66,285.1,32.71,0.2136,1001800,0,0,0,0,586.4
+n-dodecylbenzene,NA,C18H30,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,41286,-64474,138.47,115.12,302.1,36.39,0.2233,1080500,0,0,0,0,600.8
+n-tridecylbenzene,NA,C19H32,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,42551,-70624,146.21,122.66,319.1,39.91,0.2338,1159200,0,0,0,0,614.5
+n-tetradecylbenzene,NA,C20H34,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,43814,-76773,153.95,130.25,336.1,43.19,0.2453,1237900,0,0,0,0,627
+methanol,NA,CH3OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-39858,-57149,30.4,19.4,39,-13.1,0.0883,548500,0,0,0,0,337.85
+ethanol,NA,C2H5OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-41027,-65705,38.19,26.8,59.2,-174.9,0.78,3065000,0,-0.000735,0,0,351.44
+n-propanol,NA,C3H7OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-39762,-71855,45.93,34.35,76.1,-269.7,1.1745,4750000,0,-0.00112,0,0,370.35
+n-butanol,NA,C4H9OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-38500,-78004,53.67,42.44,92.5,-320.12,1.4065,5620000,0,-0.00135,0,0,390.88
+n-pentanol,NA,C5H11OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-37235,-84154,61.41,49.79,109.1,-356.23,1.59,6200000,0,-0.00155,0,0,410.95
+n-hexanol,NA,C6H13OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-35969,-90304,69.14,57.03,125.7,-390.5,1.77,6700000,0,-0.00175,0,0,430.15
+n-heptanol,NA,C7H15OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-34703,-96453,76.88,66.02,142.4,-416.5,1.93,7130000,0,-0.0019475,0,0,449.4
+n-octanol,NA,C8H17OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-33441,-102603,84.62,73.5,159.1,-439.8,2.055,7600000,0,-0.00208,0,0,468.35
+n-nonanol,NA,C9H19OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-32175,-108752,92.36,81.45,175.8,-463.6,2.196,7950000,0,-0.00224,0,0,486.25
+n-decanol,NA,C10H21OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-30913,-114902,100.1,88.92,192.7,-488.78,2.34,8300000,0,-0.0024,0,0,502.95
+n-undecanol,NA,C11H23OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-29648,-121052,107.84,96.93,209.5,-505.3,2.44,8660000,0,-0.002505,0,0,518.15
+n-dodecanol,NA,C12H25OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-28385,-127201,115.58,105.33,226.2,-520.55,2.5443,8998000,0,-0.0026315,0,0,533.15
+n-tridecanol,NA,C13H27OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-27120,-133351,123.32,NA,243,0,0,0,0,0,0,0,547.15
+n-tetradecanol,NA,C14H29OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-25827,-139500,131.06,NA,259.8,0,0,0,0,0,0,0,560.15
+n-pentadecanol,NA,C15H31OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-24592,-145650,138.8,NA,276.7,0,0,0,0,0,0,0,573.15
+n-hexadecanol,NA,C16H33OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-23327,-151800,146.53,NA,293.5,0,0,0,0,0,0,0,585.15
+n-heptadecanol,NA,C17H35OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-22064,-157949,154.27,NA,310.3,0,0,0,0,0,0,0,597.15
+n-octadecanol,NA,C18H37OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-20799,-164099,162.01,NA,327.1,0,0,0,0,0,0,0,608.15
+n-nonadecanol,NA,C19H39OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-19533,-170248,169.75,NA,344,0,0,0,0,0,0,0,618.15
+n-eicosanol,NA,C20H41OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-18271,-176398,177.49,NA,360.8,0,0,0,0,0,0,0,629.15
+"ethylene glycol",NA,C2H4(OH)2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-76178,-108652,36.56,35.69,56,11.25,0.0877,11000,0,-2.06E-05,0,0,472.45
+glycerol,NA,C3H5(OH)3,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-112515,-161018,39.92,52.33,73,-211.48,1.0726,3958000,0,-0.0011307,0,0,563.15
+methanethiol,NA,CH3SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-2107,-11365,40.45,21.62,52.3,11.48,0.0289,135000,0,0,0,0,279.11
+ethanethiol,NA,C2H5SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-1714,-17763,50.27,28.16,65.7,13.75,0.0414,184000,0,0,0,0,308.2
+n-propanethiol,NA,C3H7SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-449,-23913,58.01,34.48,80.1,15.46,0.0548,238700,0,0,0,0,340
+n-butanethiol,NA,C4H9SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,814,-30062,65.75,41.25,95.5,17.2,0.0694,298300,0,0,0,0,371.6
+n-pentanethiol,NA,C5H11SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,2079,-36212,73.49,48.12,111.4,18.75,0.0848,363100,0,0,0,0,399.8
+n-hexanethiol,NA,C6H13SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,3342,-42361,81.23,55.06,127.5,20.18,0.1006,434100,0,0,0,0,425.8
+n-heptanethiol,NA,C7H15SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,4607,-48511,88.97,62.1,143.8,21.6,0.1165,512800,0,0,0,0,450.1
+n-octanethiol,NA,C8H17SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,5869,-54611,96.71,69.22,160.2,23.18,0.1321,591500,0,0,0,0,472.2
+n-nonanethiol,NA,C9H19SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,7135,-60810,104.45,76.43,176.8,25.12,0.1468,670200,0,0,0,0,493
+n-decanethiol,NA,C10H21SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,8397,-66960,112.19,83.72,193.3,27.56,0.1601,748900,0,0,0,0,512.4
+n-undecanethiol,NA,C11H23SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,9666,-73109,119.92,91,209.9,31.21,0.1693,827600,0,0,0,0,530.6
+n-dodecanethiol,NA,C12H25SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,10928,-79259,127.66,98.38,226.5,34.94,0.1786,906300,0,0,0,0,547.8
+n-tridecanethiol,NA,C13H27SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,12193,-85409,135.4,105.84,243.1,38.62,0.1883,985000,0,0,0,0,564
+n-tetradecanethiol,NA,C14H29SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,13456,-91558,143.14,113.38,259.7,42.14,0.1988,1063700,0,0,0,0,579.4
+n-pentadecanethiol,NA,C15H31SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,14721,-97708,150.88,120.97,276.4,45.42,0.2103,1142400,0,0,0,0,593.9
+n-hexadecanethiol,NA,C16H33SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,15983,-103857,158.62,128.57,293,48.41,0.2228,1221100,0,0,0,0,607
+n-heptadecanethiol,NA,C17H35SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,17249,-110007,166.36,136.15,309.7,51.1,0.2362,1299800,0,0,0,0,621
+n-octadecanethiol,NA,C18H37SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,18511,-116157,174.1,143.61,326.4,53.54,0.2501,1378500,0,0,0,0,633
+n-nonadecanethiol,NA,C19H39SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,19777,-122306,181.84,151.99,343.1,55.71,0.2646,1457200,0,0,0,0,645
+n-eicosanethiol,NA,C20H41SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,21039,-128456,189.58,158.37,359.7,57.88,0.2791,1535900,0,0,0,0,656
+"acetic acid",NA,C2H4O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-92284,-115349,36.88,29.42,49.8,12.04,0.0583,0,0,0,0,0,391.05
+"propanoic acid",NA,C3H6O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-91173,-121119,46.41,36.44,67.3,-0.62,0.1066,468800,0,0,0,0,413.98
+"n-butanoic acid",NA,C4H8O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-89910,-127268,54.15,42.7,83.1,-0.28,0.12356,547500,0,0,0,0,436.42
+"n-pentanoic acid",NA,C5H10O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-88645,-133418,61.89,49.48,99.4,0.52,0.1406,626200,0,0,0,0,458.7
+"n-hexanoic acid",NA,C6H12O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-87382,-139568,69.63,56.47,115.7,1.88,0.1565,704900,0,0,0,0,478.9
+"n-heptanoic acid",NA,C7H14O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-86117,-145717,77.37,63.51,132.2,3.83,0.1706,783600,0,0,0,0,496.2
+"n-octanoic acid",NA,C8H16O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-84852,-151867,85.1,70.43,148.8,5.9,0.1839,862300,0,0,0,0,513.1
+"n-nonanoic acid",NA,C9H18O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-83586,-158016,92.84,77.45,165.3,8.52,0.1957,941000,0,0,0,0,528.8
+"n-decanoic acid",NA,C10H20O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-82324,-164166,100.58,84.55,181.9,11.6,0.2062,1019700,0,0,0,0,543
+"n-undecanoic acid",NA,C11H22O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-81058,-170316,108.32,91.76,198.5,15.03,0.2159,1098400,0,0,0,0,557.4
+"n-dodecanoic acid",NA,C12H24O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-79796,-176465,116.06,99.04,215.2,18.68,0.2251,1177100,0,0,0,0,571.9
+"n-tridecanoic acid",NA,C13H26O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-78531,-182615,123.8,106.42,231.8,22.41,0.2344,1255800,0,0,0,0,585.3
+"n-tetradecanoic acid",NA,C14H28O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-77268,-188764,131.54,113.88,248.4,26.09,0.2441,1334500,0,0,0,0,599.4
+"n-pentadecanoic acid",NA,C15H30O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-76003,-194914,139.28,121.42,265.1,29.61,0.2546,1413200,0,0,0,0,612.1
+"n-hexadecanoic acid",NA,C16H32O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-74740,-201064,147.02,129.01,281.8,32.89,0.2661,1491900,0,0,0,0,624.1
+"n-heptadecanoic acid",NA,C17H34O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-73474,-207213,154.76,136.61,298.4,35.88,0.2786,1570600,0,0,0,0,635.8
+"n-octadecanoic acid",NA,C18H36O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-72210,-213363,162.49,144.18,315.1,38.57,0.292,1649300,0,0,0,0,648.4
+"n-nonadecanoic acid",NA,C19H38O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-70944,-219512,170.23,151.65,331.7,41.01,0.3059,1728000,0,0,0,0,659
+"n-eicosanoic acid",NA,C20H40O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-69682,-225662,177.97,159.03,348.4,43.18,0.3204,1806700,0,0,0,0,670
+thiophenol,NA,C6H6S,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,31818,15020,53.25,41.4,102.7,21.94,0.0572,213600,0,0,0,0,442.29
+acetone,NA,C3H6O,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-37037,-59273,47.75,30.32,67.7,10.29,0.0583,235700,0,0,0,0,329.4
+2-butanone,NA,C4H8O,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-36212,-65368,57.15,38.04,87.2,22.49,0.0462,158100,0,0,0,0,352.79
+ethylacetate,NA,C4H8O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-79472,-114490,62,40.93,96.6,9.36,0.0893,439900,0,0,0,0,350.21
+3-methylpyridine,NA,C6H7N,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,41211,14750,51.7,37.94,98.6,12.33,0.0759,265100,0,0,0,0,417.29
+quinoline,NA,C9H7N,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,63277,35650,51.9,46.64,118.2,18.98,0.0909,49600,0,0,0,0,510.8
+2-methylheneicosane,NA,C22H46,liq,RH98,NA,2006-08-31,CGL,cal,18526,-147013,193.32,163.39,407.2,49.26,0.321,1637700,0,0,0,0,1000
+3-methylheneicosane,NA,C22H46,liq,RH98,NA,2006-08-31,CGL,cal,19047,-146492,193.32,162.71,407.2,56.03,0.3019,1481400,0,0,0,0,1000
+methylcyclopentane,NA,C6H12,liq,RH98,NA,2006-08-31,CGL,cal,8826,-32000,58.7,37.97,114.2,8.69,0.0919,167000,0,0,0,0,1000
+"1,1-dimethylcyclopentane",NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,8044,-41121,63.34,44.66,128,7.86,0.1154,212800,0,0,0,0,1000
+"cis-1,2-dimethylcyclopentane",NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,9369,-39501,64.33,45.12,134.6,9.37,0.1113,227900,0,0,0,0,1000
+"trans-1,2-dimethylcyclopentane",NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,7898,-40921,64.5,44.99,134.6,10.97,0.1049,243500,0,0,0,0,1000
+ethylcyclopentane,NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,10615,-37629,66.43,44.73,131,9.1,0.111,225000,0,0,0,0,1000
+n-propylcyclopentane,NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,11877,-43779,74.17,51.84,147.9,10.46,0.1281,283000,0,0,0,0,1000
+n-butylcyclopentane,NA,C9H18,liq,RH98,NA,2006-08-31,CGL,cal,13143,-49928,81.91,58.68,164.8,12.69,0.1414,341000,0,0,0,0,1000
+n-pentylcyclopentane,NA,C10H20,liq,RH98,NA,2006-08-31,CGL,cal,14405,-56078,89.65,65.87,181.7,15.8,0.153,396000,0,0,0,0,1000
+n-hexylcylcopentane,NA,C11H22,liq,RH98,NA,2006-08-31,CGL,cal,15670,-62228,97.39,73.12,198.7,18.8,0.165,456000,0,0,0,0,1000
+n-heptylcyclopentane,NA,C12H24,liq,RH98,NA,2006-08-31,CGL,cal,16933,-68377,105.13,80.13,215.6,21.9,0.176,512000,0,0,0,0,1000
+n-octylcyclopentane,NA,C13H26,liq,RH98,NA,2006-08-31,CGL,cal,18198,-74527,112.87,87.46,232.6,25,0.188,570000,0,0,0,0,1000
+n-nonylcyclopentane,NA,C14H28,liq,RH98,NA,2006-08-31,CGL,cal,19461,-80676,120.61,94.79,249.7,28.1,0.2,628000,0,0,0,0,1000
+n-decylcyclopentane,NA,C15H30,liq,RH98,NA,2006-08-31,CGL,cal,20726,-86826,128.35,101.89,266.7,31.08,0.2115,689000,0,0,0,0,1000
+n-undecylcyclopentane,NA,C16H32,liq,RH98,NA,2006-08-31,CGL,cal,21988,-92976,136.09,108.96,283.7,34.1,0.223,744000,0,0,0,0,1000
+n-dodecylcyclopentane,NA,C17H34,liq,RH98,NA,2006-08-31,CGL,cal,23257,-99125,143.82,116.41,300.7,37.3,0.235,804000,0,0,0,0,1000
+methylcyclohexane,NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,6211,-44281,58.89,44.35,131,13.75,0.098,123000,0,0,0,0,1000
+"1,1-dimethylcyclohexane",NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,6450,-52277,63.87,50.02,144,3.37,0.1432,351400,0,0,0,0,1000
+"cis-1,2-dimethylcyclohexane",NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,7618,-50617,65.52,50.24,151.4,6.66,0.1337,330600,0,0,0,0,1000
+"trans-1,2-dimethylcyclohexane",NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,6143,-52157,65.3,49.98,151.4,7.44,0.1326,266900,0,0,0,0,1000
+ethylcyclohexane,NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,7995,-49909,66.63,50.91,147.9,11.6,0.124,208000,0,0,0,0,1000
+n-propylcyclohexane,NA,C9H18,liq,RH98,NA,2006-08-31,CGL,cal,9260,-56059,74.37,57.99,164.8,10.85,0.147,294000,0,0,0,0,1000
+n-butylcyclohexane,NA,C10H20,liq,RH98,NA,2006-08-31,CGL,cal,10523,-62208,82.11,64.96,181.7,11.2,0.166,379000,0,0,0,0,1000
+n-pentylcyclohexane,NA,C11H22,liq,RH98,NA,2006-08-31,CGL,cal,11788,-68358,89.85,72.14,198.7,11.75,0.185,465000,0,0,0,0,1000
+n-hexylcyclohexane,NA,C12H24,liq,RH98,NA,2006-08-31,CGL,cal,13050,-74508,97.59,79.76,215.6,12.75,0.204,550000,0,0,0,0,1000
+n-heptylcyclohexane,NA,C13H26,liq,RH98,NA,2006-08-31,CGL,cal,14316,-80657,105.33,86.94,232.6,14.2,0.22,635000,0,0,0,0,1000
+n-octylcyclohexane,NA,C14H28,liq,RH98,NA,2006-08-31,CGL,cal,15578,-86807,113.07,93.98,249.7,15.8,0.235,721000,0,0,0,0,1000
+n-nonylcyclohexane,NA,C15H30,liq,RH98,NA,2006-08-31,CGL,cal,16843,-92957,120.81,101.21,266.7,17.9,0.249,806000,0,0,0,0,1000
+n-decylcyclohexane,NA,C16H32,liq,RH98,NA,2006-08-31,CGL,cal,18109,-99106,128.54,108.14,283.7,20.3,0.261,891000,0,0,0,0,1000
+n-undecylcyclohexane,NA,C17H34,liq,RH98,NA,2006-08-31,CGL,cal,19374,-105256,136.28,116.09,300.7,24,0.272,977000,0,0,0,0,1000
+n-dodecylcyclohexane,NA,C18H36,liq,RH98,NA,2006-08-31,CGL,cal,20637,-111405,144.02,124.98,317.7,28.95,0.282,1062000,0,0,0,0,1000
+cis-hexahydroindan,NA,C9H16,liq,RH98,NA,2006-08-31,CGL,cal,17850,-41410,63.45,51.2,160.4,-1.76,0.1613,433200,0,0,0,0,1000
+trans-hexahydroindan,NA,C9H16,liq,RH98,NA,2006-08-31,CGL,cal,17581,-42150,61.87,50.16,160.4,-3.04,0.1594,504200,0,0,0,0,1000
+cis-decalin,NA,C10H18,liq,RH98,NA,2006-08-31,CGL,cal,16566,-52450,63.34,55.45,177.3,-1.45,0.1731,470100,0,0,0,0,1000
+trans-decalin,NA,C10H18,liq,RH98,NA,2006-08-31,CGL,cal,13882,-55140,63.32,54.62,177.3,-0.68,0.1705,397000,0,0,0,0,1000
+"2,7-dimethylnaphthalene",NA,C12H12,liq,RH98,NA,2006-08-31,CGL,cal,44198,3632,67.8,59.74,NA,24.92,0.1168,0,0,0,0,0,1000
+triphenylene,NA,C18H12,liq,RH98,NA,2006-08-31,CGL,cal,83117,39918,67.2,81.51,189,41.02,0.1358,0,0,0,0,0,1000
 [-CH3],NA,CH3,liq,RH98,NA,2011-05-29,CGL,cal,-2938,-11379,19.91,10.41,31.6,-1,0.0334,129900,0,0,0,0,NA
 [-CH2-],NA,CH2,liq,RH98,NA,2011-05-29,CGL,cal,1265,-6150,7.74,7.38,17,2.17,0.0145,78700,0,0,0,0,NA
 [-CH(CH3)2],NA,CH(CH3)2,liq,RH98,NA,2011-05-29,CGL,cal,-1286,-24938,34.1,22.02,69.6,2.85,0.0597,122100,0,0,0,0,NA
@@ -418,116 +418,116 @@ chrysene,NA,C18H12,liq,RH98,NA,2011-04-27,CGL,cal,84251,41642,69.18,79.45,191.4,
 1-methylchrysene,NA,C19H14,liq,RH98,NA,2011-04-27,CGL,cal,81914,32242,78.1,86.33,206.3,48.04,0.1376,-242800,0,0,0,0,NA
 2-methylchrysene,NA,C19H14,liq,RH98,NA,2011-04-27,CGL,cal,82016,32043,77.09,85.9,208.4,46.14,0.1425,-242800,0,0,0,0,NA
 4-methylchrysene,NA,C19H14,liq,RH98,NA,2011-04-27,CGL,cal,89312,38221,73.34,86.24,206.3,43.77,0.1516,-242800,0,0,0,0,NA
-"carbon disulfide",NA,CS2,liq,Ric01,NA,2006-09-01,CGL,cal,15583,21370,36.1,18.07,60.7,17.77,0.001,0,0,0,0,0,-1000
-2-propanethiol,NA,C3H8S,liq,Ric01,NA,2006-09-01,CGL,cal,-1290,-25237,56.39,34.75,94.2,14.94,0.0579,226300,0,0,0,0,-1000
-2-butanethiol,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,496,-30865,64.13,40.94,109.3,17.34,0.0687,277000,0,0,0,0,-1000
-2-methyl-1-propanethiol,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,-65,-31324,64.47,41.09,108.8,17.08,0.0702,274100,0,0,0,0,-1000
-2-methyl-2-propanethiol,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,-544,-33282,59.51,41.85,113.5,25.25,0.0535,57900,0,0,0,0,-1000
-2-methyl-1-butanethiol,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,1720,-36953,72.21,45.75,123.8,23.83,0.0681,144200,0,0,0,0,-1000
-2-methyl-2-butanethiol,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,1770,-38382,67.25,47.36,126.9,18.4,0.0847,329300,0,0,0,0,-1000
-3-methyl-1-butanethiol,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,1199,-37474,72.21,47.95,125.3,19.12,0.0861,280900,0,0,0,0,-1000
-3-methyl-2-butanethiol,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,879,-38277,70.59,47.57,124.7,17.93,0.0868,334400,0,0,0,0,-1000
-"2,2-dimethyl-1-propanethiol",NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,1003,-39369,66.51,45.79,126.3,19.12,0.0818,202800,0,0,0,0,-1000
-2-methyl-2-pentanethiol,NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,3033,-44532,74.99,54.28,143.8,20.47,0.098,408000,0,0,0,0,-1000
-"2,3-dimethyl-2-butanethiol",NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,3602,-44345,73.71,52.19,140.8,20.78,0.0962,242800,0,0,0,0,-1000
-cyclopentanethiol,NA,C5H10S,liq,Ric01,NA,2006-09-01,CGL,cal,11276,-21311,61.39,39.49,107.5,9.62,0.0875,336200,0,0,0,0,-1000
-cyclohexanethiol,NA,C6H12S,liq,Ric01,NA,2006-09-01,CGL,cal,8711,-33475,61.8,46.04,123.1,14.05,0.0947,334200,0,0,0,0,-1000
-benzenethiol,NA,C6H6S,liq,Ric01,NA,2006-09-01,CGL,cal,32099,15301,53.25,41.41,102.7,21.68,0.0578,222400,0,0,0,0,-1000
-phenylmethanethiol,NA,C7H8S,liq,Ric01,NA,2006-09-01,CGL,cal,32939,8727,60.99,48.21,118.1,23.04,0.0739,278800,0,0,0,0,-1000
-2-thiapropane,NA,C2H6S,liq,Ric01,NA,2006-09-01,CGL,cal,1411,-15631,46.94,28.06,74.2,13.1,0.043,190000,0,0,0,0,-1000
-2-thiabutane,NA,C3H8S,liq,Ric01,NA,2006-09-01,CGL,cal,1808,-22029,56.76,34.49,90.9,15.2,0.0559,233000,0,0,0,0,339.8
-2-thiapentane,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,3070,-28179,64.5,40.99,107.5,17.2,0.0694,275000,0,0,0,0,-1000
-2-thiahexane,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,4336,-34328,72.24,47.61,124.2,19.1,0.0836,319000,0,0,0,0,-1000
-2-thiaheptane,NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,5598,-40478,79.98,53.83,140.8,20.5,0.0981,363000,0,0,0,0,-1000
-2-thiaoctane,NA,C7H16S,liq,Ric01,NA,2006-09-01,CGL,cal,6863,-46628,87.72,60.79,157.5,22.3,0.1138,405000,0,0,0,0,-1000
-2-thianonane,NA,C8H18S,liq,Ric01,NA,2006-09-01,CGL,cal,8126,-52777,95.46,67.97,174.2,24.8,0.1278,450600,0,0,0,0,-1000
-2-thiadecane,NA,C9H20S,liq,Ric01,NA,2006-09-01,CGL,cal,9391,-58927,103.2,75.17,190.8,28.23,0.1375,529300,0,0,0,0,-1000
-2-thiaundecane,NA,C10H22S,liq,Ric01,NA,2006-09-01,CGL,cal,10657,-65076,110.93,82.46,207.5,31.88,0.1467,608000,0,0,0,0,-1000
-3-thiapentane,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,2202,-28427,66.58,40.99,108,17.2,0.0694,275000,0,0,0,0,-1000
-3-thiahexane,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,3467,-34577,74.32,47.61,124.9,19.1,0.0836,319000,0,0,0,0,-1000
-4-thiaheptane,NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,4729,-40727,82.06,53.83,141.8,20.5,0.0981,363000,0,0,0,0,-1000
-4-thiaoctane,NA,C7H16S,liq,Ric01,NA,2006-09-01,CGL,cal,5995,-46876,89.8,60.79,158.7,22.3,0.1138,405000,0,0,0,0,-1000
-5-thianonane,NA,C8H18S,liq,Ric01,NA,2006-09-01,CGL,cal,7257,-53026,97.54,67.97,175.7,24.8,0.1278,450600,0,0,0,0,-1000
-5-thiadecane,NA,C9H20S,liq,Ric01,NA,2006-09-01,CGL,cal,8523,-59175,105.28,75.17,192.6,28.23,0.1375,529300,0,0,0,0,-1000
-6-thiaundecane,NA,C10H22S,liq,Ric01,NA,2006-09-01,CGL,cal,9785,-65325,113.02,82.46,209.5,31.88,0.1467,608000,0,0,0,0,-1000
-3-methyl-2-thiabutane,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,2230,-29503,62.88,41.2,109.3,15.84,0.0736,304100,0,0,0,0,-1000
-"3,3-dimethyl-2-thiabutane",NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,2976,-37548,66,47.8,127,18.81,0.0866,281700,0,0,0,0,-1000
-2-methyl-3-thiapentane,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,2626,-35901,72.7,48.25,127.1,17.17,0.0902,372100,0,0,0,0,-1000
-"2,4-dimethyl-3-thiapentane",NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,3048,-43375,78.82,55.53,145.9,27.81,0.0863,176500,0,0,0,0,-1000
-"2,2-dimethyl-3-thiapentane",NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,3372,-43946,75.82,54.72,144.9,20.88,0.0999,360400,0,0,0,0,-1000
-"2,6-dimethyl-4-thiaheptane",NA,C8H18S,liq,Ric01,NA,2006-09-01,CGL,cal,5497,-55550,94.98,64.21,178,24.92,0.122,259400,0,0,0,0,-1000
-"2,2,4,4-tetramethyl-3-thiapentane",NA,C8H18S,liq,Ric01,NA,2006-09-01,CGL,cal,9918,-54087,85.06,67.54,174.9,24.52,0.1302,373400,0,0,0,0,-1000
-"2,8-dimethyl-5-thianonane",NA,C10H22S,liq,Ric01,NA,2006-09-01,CGL,cal,8025,-67849,110.46,77.06,209.5,28.22,0.1507,347400,0,0,0,0,-1000
-thiacyclopropane,NA,C2H4S,liq,Ric01,NA,2006-09-01,CGL,cal,22557,12411,38.84,20.09,59.7,3.53,0.0465,240000,0,0,0,0,-1000
-thiacyclobutane,NA,C3H6S,liq,Ric01,NA,2006-09-01,CGL,cal,24418,6304,44.72,27.05,73.1,7.43,0.0575,220000,0,0,0,0,-1000
-thiacyclopentane,NA,C4H8S,liq,Ric01,NA,2006-09-01,CGL,cal,9213,-17147,49.67,33.55,88.7,11.33,0.0685,160000,0,0,0,0,-1000
-thiacyclohexane,NA,C5H10S,liq,Ric01,NA,2006-09-01,CGL,cal,10051,-25288,52.16,39.05,104.2,15.23,0.0795,10000,0,0,0,0,-1000
-thiacycloheptane,NA,C6H12S,liq,Ric01,NA,2006-09-01,CGL,cal,15385,-26953,61.29,42.51,118.7,19.13,0.0905,-320000,0,0,0,0,-1000
-2-methylthiacyclopentane,NA,C5H10S,liq,Ric01,NA,2006-09-01,CGL,cal,8355,-25054,58.63,41.07,107.5,15.25,0.0811,145600,0,0,0,0,405.63
-3-methylthiacyclopentane,NA,C5H10S,liq,Ric01,NA,2006-09-01,CGL,cal,9417,-24300,57.6,41.06,106.6,13.22,0.0857,203200,0,0,0,0,-1000
-cyclopentyl-1-thiaethane,NA,C6H12S,liq,Ric01,NA,2006-09-01,CGL,cal,13669,-26599,68.23,46.12,123.9,12.77,0.0995,327400,0,0,0,0,-1000
-"diphenyl sulfide",NA,C12H10S,liq,Ric01,NA,2006-09-01,CGL,cal,69362,37502,73.43,65.43,168.3,29.72,0.1138,157900,0,0,0,0,-1000
-phenyl-1-thiaethane,NA,C7H8S,liq,Ric01,NA,2006-09-01,CGL,cal,34735,10332,60.35,49.21,117.9,21.28,0.0809,339000,0,0,0,0,-1000
-"2,3-dithiabutane",NA,C2H6S2,liq,Ric01,NA,2006-09-01,CGL,cal,1163,-15894,54.56,35.02,89.5,23.9,0.032,140000,0,0,0,0,-1000
-"2,3-dithiapentane",NA,C3H8S2,liq,Ric01,NA,2006-09-01,CGL,cal,1557,-22292,64.38,42.05,106.4,26.2,0.0468,169000,0,0,0,0,-1000
-"3,4-dithiahexane",NA,C4H10S2,liq,Ric01,NA,2006-09-01,CGL,cal,1954,-28690,74.2,48.87,123.3,28.5,0.0605,207000,0,0,0,0,-1000
-"3,4-dithiaheptane",NA,C5H12S2,liq,Ric01,NA,2006-09-01,CGL,cal,3216,-34840,81.94,55.66,140.3,30.9,0.0733,258000,0,0,0,0,-1000
-"4,5-dithiaoctane",NA,C6H14S2,liq,Ric01,NA,2006-09-01,CGL,cal,4482,-40989,89.68,62.72,157.2,33.3,0.0866,320000,0,0,0,0,-1000
-"4,5-dithianonane",NA,C7H16S2,liq,Ric01,NA,2006-09-01,CGL,cal,5744,-47139,97.42,69.83,174.1,35.9,0.0988,398000,0,0,0,0,-1000
-"5,6-dithiadecane",NA,C8H18S2,liq,Ric01,NA,2006-09-01,CGL,cal,7009,-53289,105.16,74.56,191,38.6,0.1092,480000,0,0,0,0,-1000
-"5,6-dithiaundecane",NA,C9H20S2,liq,Ric01,NA,2006-09-01,CGL,cal,8272,-59438,112.9,83.84,208,42.25,0.1184,558700,0,0,0,0,-1000
-"6,7-dithiadodecane",NA,C10H22S2,liq,Ric01,NA,2006-09-01,CGL,cal,9537,-65588,120.64,91.22,224.9,45.98,0.1277,637400,0,0,0,0,-1000
-thiophene,NA,C4H4S,liq,Ric01,NA,2006-09-01,CGL,cal,28664,19029,43.3,29.61,79.5,12.78,0.0514,133800,0,0,0,0,357.31
-2-methylthiophene,NA,C5H6S,liq,Ric01,NA,2006-09-01,CGL,cal,27443,10747,52.22,35.79,96.8,16.27,0.0593,163600,0,0,0,0,-1000
-3-methylthiophene,NA,C5H6S,liq,Ric01,NA,2006-09-01,CGL,cal,27086,10381,52.19,36,96.6,15.22,0.0623,196000,0,0,0,0,-1000
-"2,5-dimethylthiophene",NA,C6H8S,liq,Ric01,NA,2006-09-01,CGL,cal,27013,2465,58.49,42.61,114.5,16.74,0.0747,321000,0,0,0,0,-1000
-2-isopropylthiophene,NA,C7H10S,liq,Ric01,NA,2006-09-01,CGL,cal,29078,-2830,66.41,47.4,131,20.13,0.0856,155800,0,0,0,0,-1000
-benzo[b]thiophene,NA,C8H6S,liq,Ric01,NA,2006-09-01,CGL,cal,45324,27180,51.48,44.91,116,25.45,0.0688,-93400,0,0,0,0,-1000
-"dibenzo[b,d]thiophene",NA,C12H8S,liq,Ric01,NA,2006-09-01,CGL,cal,59558,33155,60.5,59.07,152.5,40.85,0.0836,-596400,0,0,0,0,-1000
-thianthrene,NA,C12H8S2,liq,Ric01,NA,2006-09-01,CGL,cal,77050,48539,61.09,68.41,163.5,39.19,0.098,0,0,0,0,0,-1000
-1-butene,NA,C4H8,liq,Ric08,NA,2008-08-15,CGL,cal,17605,-4909,54.91,30.77,93.6,9.35,0.0675,115000,0,0,0,0,-1000
-1-pentene,NA,C5H10,liq,Ric08,NA,2008-08-15,CGL,cal,18870,-11059,62.65,37.18,109.8,11.3,0.0813,146000,0,0,0,0,-1000
-1-hexene,NA,C6H12,liq,Ric08,NA,2008-08-15,CGL,cal,20134,-17208,70.39,43.91,126,13.499,0.095,185000,0,0,0,0,-1000
-1-heptene,NA,C7H14,liq,Ric08,NA,2008-08-15,CGL,cal,21398,-23358,78.13,50.78,142.2,15.5,0.109199,242100,0,0,0,0,-1000
-1-octene,NA,C8H16,liq,Ric08,NA,2008-08-15,CGL,cal,22663,-29508,85.87,57.76,158.4,17.811,0.1219,320800,0,0,0,0,-1000
-1-nonene,NA,C9H18,liq,Ric08,NA,2008-08-15,CGL,cal,23927,-35657,93.6,64.66,174.6,20.691,0.1324,399500,0,0,0,0,-1000
-1-decene,NA,C10H20,liq,Ric08,NA,2008-08-15,CGL,cal,25189,-41807,101.35,71.61,190.7,23,0.145,478200,0,0,0,0,-1000
-1-undecene,NA,C11H22,liq,Ric08,NA,2008-08-15,CGL,cal,26453,-47957,109.08,78.92,206.9,25.399,0.158499,556900,0,0,0,0,-1000
-1-dodecene,NA,C12H24,liq,Ric08,NA,2008-08-15,CGL,cal,27717,-54106,116.82,86.03,223.1,27.6,0.172,635600,0,0,0,0,-1000
-1-tridecene,NA,C13H26,liq,Ric08,NA,2008-08-15,CGL,cal,28982,-60256,124.56,93.5,239.3,29.799,0.186699,714300,0,0,0,0,-1000
-1-tetradecene,NA,C14H28,liq,Ric08,NA,2008-08-15,CGL,cal,30246,-66405,132.3,100.88,255.5,32,0.201099,793000,0,0,0,0,-1000
-1-pentadecene,NA,C15H30,liq,Ric08,NA,2008-08-15,CGL,cal,31511,-72555,140.04,108.3,271.7,34.001,0.2163,871700,0,0,0,0,-1000
-1-hexadecene,NA,C16H32,liq,Ric08,NA,2008-08-15,CGL,cal,32775,-78705,147.78,116.06,287.9,35.901,0.233,950400,0,0,0,0,-1000
-1-heptadecene,NA,C17H34,liq,Ric08,NA,2008-08-15,CGL,cal,34039,-84854,155.52,123.33,304.1,37.899,0.247701,1029100,0,0,0,0,-1000
-1-octadecene,NA,C18H36,liq,Ric08,NA,2008-08-15,CGL,cal,35304,-91004,163.26,130.57,320.3,39.9,0.262299,1107800,0,0,0,0,-1000
-1-nonadecene,NA,C19H38,liq,Ric08,NA,2008-08-15,CGL,cal,36568,-97153,170.99,138.41,336.5,42,0.278599,1186500,0,0,0,0,-1000
-1-eicosene,NA,C20H40,liq,Ric08,NA,2008-08-15,CGL,cal,37832,-103303,178.73,145.79,352.6,44.171,0.2931,1265200,0,0,0,0,-1000
-"methyl iodide",NA,CH3I,liq,RG11,NA,2012-01-07,CGL,cal,3139.579,-3195.507,40.853,19.73,63.1,-40.966,0.14675,1506000,0,0,0,0,315.59
-"ethyl iodide",NA,C2H5I,liq,RG11,NA,2012-01-07,CGL,cal,4403.681,-9345.124,48.592,25.982,80.2,-41.085,0.165153,1584700,0,0,0,0,345.6
-"n-propyl iodide",NA,C3H7I,liq,RG11,NA,2012-01-07,CGL,cal,5668.021,-15494.742,56.331,32.419,97.3,-40.75,0.182648,1663400,0,0,0,0,375.7
-"n-butyl iodide",NA,C4H9I,liq,RG11,NA,2012-01-07,CGL,cal,6932.122,-21644.359,64.07,39.046,114.4,-39.866,0.198948,1742100,0,0,0,0,403.7
-"n-pentyl iodide",NA,C5H11I,liq,RG11,NA,2012-01-07,CGL,cal,8196.463,-27793.977,71.809,45.825,131.5,-38.384,0.213743,1820800,0,0,0,0,430.2
-"n-hexyl iodide",NA,C6H13I,liq,RG11,NA,2012-01-07,CGL,cal,9460.564,-33943.595,79.548,52.761,148.6,-36.305,0.227055,1899500,0,0,0,0,454.5
-"n-heptyl iodide",NA,C7H15I,liq,RG11,NA,2012-01-07,CGL,cal,10724.904,-40093.212,87.287,59.787,165.7,-33.676,0.238838,1978200,0,0,0,0,477.2
+"carbon disulfide",NA,CS2,liq,Ric01,NA,2006-09-01,CGL,cal,15583,21370,36.1,18.07,60.7,17.77,0.001,0,0,0,0,0,1000
+2-propanethiol,NA,C3H8S,liq,Ric01,NA,2006-09-01,CGL,cal,-1290,-25237,56.39,34.75,94.2,14.94,0.0579,226300,0,0,0,0,1000
+2-butanethiol,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,496,-30865,64.13,40.94,109.3,17.34,0.0687,277000,0,0,0,0,1000
+2-methyl-1-propanethiol,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,-65,-31324,64.47,41.09,108.8,17.08,0.0702,274100,0,0,0,0,1000
+2-methyl-2-propanethiol,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,-544,-33282,59.51,41.85,113.5,25.25,0.0535,57900,0,0,0,0,1000
+2-methyl-1-butanethiol,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,1720,-36953,72.21,45.75,123.8,23.83,0.0681,144200,0,0,0,0,1000
+2-methyl-2-butanethiol,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,1770,-38382,67.25,47.36,126.9,18.4,0.0847,329300,0,0,0,0,1000
+3-methyl-1-butanethiol,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,1199,-37474,72.21,47.95,125.3,19.12,0.0861,280900,0,0,0,0,1000
+3-methyl-2-butanethiol,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,879,-38277,70.59,47.57,124.7,17.93,0.0868,334400,0,0,0,0,1000
+"2,2-dimethyl-1-propanethiol",NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,1003,-39369,66.51,45.79,126.3,19.12,0.0818,202800,0,0,0,0,1000
+2-methyl-2-pentanethiol,NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,3033,-44532,74.99,54.28,143.8,20.47,0.098,408000,0,0,0,0,1000
+"2,3-dimethyl-2-butanethiol",NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,3602,-44345,73.71,52.19,140.8,20.78,0.0962,242800,0,0,0,0,1000
+cyclopentanethiol,NA,C5H10S,liq,Ric01,NA,2006-09-01,CGL,cal,11276,-21311,61.39,39.49,107.5,9.62,0.0875,336200,0,0,0,0,1000
+cyclohexanethiol,NA,C6H12S,liq,Ric01,NA,2006-09-01,CGL,cal,8711,-33475,61.8,46.04,123.1,14.05,0.0947,334200,0,0,0,0,1000
+benzenethiol,NA,C6H6S,liq,Ric01,NA,2006-09-01,CGL,cal,32099,15301,53.25,41.41,102.7,21.68,0.0578,222400,0,0,0,0,1000
+phenylmethanethiol,NA,C7H8S,liq,Ric01,NA,2006-09-01,CGL,cal,32939,8727,60.99,48.21,118.1,23.04,0.0739,278800,0,0,0,0,1000
+2-thiapropane,NA,C2H6S,liq,Ric01,NA,2006-09-01,CGL,cal,1411,-15631,46.94,28.06,74.2,13.1,0.043,190000,0,0,0,0,1000
+2-thiabutane,NA,C3H8S,liq,Ric01,NA,2006-09-01,CGL_Ttr,cal,1808,-22029,56.76,34.49,90.9,15.2,0.0559,233000,0,0,0,0,339.8
+2-thiapentane,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,3070,-28179,64.5,40.99,107.5,17.2,0.0694,275000,0,0,0,0,1000
+2-thiahexane,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,4336,-34328,72.24,47.61,124.2,19.1,0.0836,319000,0,0,0,0,1000
+2-thiaheptane,NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,5598,-40478,79.98,53.83,140.8,20.5,0.0981,363000,0,0,0,0,1000
+2-thiaoctane,NA,C7H16S,liq,Ric01,NA,2006-09-01,CGL,cal,6863,-46628,87.72,60.79,157.5,22.3,0.1138,405000,0,0,0,0,1000
+2-thianonane,NA,C8H18S,liq,Ric01,NA,2006-09-01,CGL,cal,8126,-52777,95.46,67.97,174.2,24.8,0.1278,450600,0,0,0,0,1000
+2-thiadecane,NA,C9H20S,liq,Ric01,NA,2006-09-01,CGL,cal,9391,-58927,103.2,75.17,190.8,28.23,0.1375,529300,0,0,0,0,1000
+2-thiaundecane,NA,C10H22S,liq,Ric01,NA,2006-09-01,CGL,cal,10657,-65076,110.93,82.46,207.5,31.88,0.1467,608000,0,0,0,0,1000
+3-thiapentane,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,2202,-28427,66.58,40.99,108,17.2,0.0694,275000,0,0,0,0,1000
+3-thiahexane,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,3467,-34577,74.32,47.61,124.9,19.1,0.0836,319000,0,0,0,0,1000
+4-thiaheptane,NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,4729,-40727,82.06,53.83,141.8,20.5,0.0981,363000,0,0,0,0,1000
+4-thiaoctane,NA,C7H16S,liq,Ric01,NA,2006-09-01,CGL,cal,5995,-46876,89.8,60.79,158.7,22.3,0.1138,405000,0,0,0,0,1000
+5-thianonane,NA,C8H18S,liq,Ric01,NA,2006-09-01,CGL,cal,7257,-53026,97.54,67.97,175.7,24.8,0.1278,450600,0,0,0,0,1000
+5-thiadecane,NA,C9H20S,liq,Ric01,NA,2006-09-01,CGL,cal,8523,-59175,105.28,75.17,192.6,28.23,0.1375,529300,0,0,0,0,1000
+6-thiaundecane,NA,C10H22S,liq,Ric01,NA,2006-09-01,CGL,cal,9785,-65325,113.02,82.46,209.5,31.88,0.1467,608000,0,0,0,0,1000
+3-methyl-2-thiabutane,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,2230,-29503,62.88,41.2,109.3,15.84,0.0736,304100,0,0,0,0,1000
+"3,3-dimethyl-2-thiabutane",NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,2976,-37548,66,47.8,127,18.81,0.0866,281700,0,0,0,0,1000
+2-methyl-3-thiapentane,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,2626,-35901,72.7,48.25,127.1,17.17,0.0902,372100,0,0,0,0,1000
+"2,4-dimethyl-3-thiapentane",NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,3048,-43375,78.82,55.53,145.9,27.81,0.0863,176500,0,0,0,0,1000
+"2,2-dimethyl-3-thiapentane",NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,3372,-43946,75.82,54.72,144.9,20.88,0.0999,360400,0,0,0,0,1000
+"2,6-dimethyl-4-thiaheptane",NA,C8H18S,liq,Ric01,NA,2006-09-01,CGL,cal,5497,-55550,94.98,64.21,178,24.92,0.122,259400,0,0,0,0,1000
+"2,2,4,4-tetramethyl-3-thiapentane",NA,C8H18S,liq,Ric01,NA,2006-09-01,CGL,cal,9918,-54087,85.06,67.54,174.9,24.52,0.1302,373400,0,0,0,0,1000
+"2,8-dimethyl-5-thianonane",NA,C10H22S,liq,Ric01,NA,2006-09-01,CGL,cal,8025,-67849,110.46,77.06,209.5,28.22,0.1507,347400,0,0,0,0,1000
+thiacyclopropane,NA,C2H4S,liq,Ric01,NA,2006-09-01,CGL,cal,22557,12411,38.84,20.09,59.7,3.53,0.0465,240000,0,0,0,0,1000
+thiacyclobutane,NA,C3H6S,liq,Ric01,NA,2006-09-01,CGL,cal,24418,6304,44.72,27.05,73.1,7.43,0.0575,220000,0,0,0,0,1000
+thiacyclopentane,NA,C4H8S,liq,Ric01,NA,2006-09-01,CGL,cal,9213,-17147,49.67,33.55,88.7,11.33,0.0685,160000,0,0,0,0,1000
+thiacyclohexane,NA,C5H10S,liq,Ric01,NA,2006-09-01,CGL,cal,10051,-25288,52.16,39.05,104.2,15.23,0.0795,10000,0,0,0,0,1000
+thiacycloheptane,NA,C6H12S,liq,Ric01,NA,2006-09-01,CGL,cal,15385,-26953,61.29,42.51,118.7,19.13,0.0905,-320000,0,0,0,0,1000
+2-methylthiacyclopentane,NA,C5H10S,liq,Ric01,NA,2006-09-01,CGL_Ttr,cal,8355,-25054,58.63,41.07,107.5,15.25,0.0811,145600,0,0,0,0,405.63
+3-methylthiacyclopentane,NA,C5H10S,liq,Ric01,NA,2006-09-01,CGL,cal,9417,-24300,57.6,41.06,106.6,13.22,0.0857,203200,0,0,0,0,1000
+cyclopentyl-1-thiaethane,NA,C6H12S,liq,Ric01,NA,2006-09-01,CGL,cal,13669,-26599,68.23,46.12,123.9,12.77,0.0995,327400,0,0,0,0,1000
+"diphenyl sulfide",NA,C12H10S,liq,Ric01,NA,2006-09-01,CGL,cal,69362,37502,73.43,65.43,168.3,29.72,0.1138,157900,0,0,0,0,1000
+phenyl-1-thiaethane,NA,C7H8S,liq,Ric01,NA,2006-09-01,CGL,cal,34735,10332,60.35,49.21,117.9,21.28,0.0809,339000,0,0,0,0,1000
+"2,3-dithiabutane",NA,C2H6S2,liq,Ric01,NA,2006-09-01,CGL,cal,1163,-15894,54.56,35.02,89.5,23.9,0.032,140000,0,0,0,0,1000
+"2,3-dithiapentane",NA,C3H8S2,liq,Ric01,NA,2006-09-01,CGL,cal,1557,-22292,64.38,42.05,106.4,26.2,0.0468,169000,0,0,0,0,1000
+"3,4-dithiahexane",NA,C4H10S2,liq,Ric01,NA,2006-09-01,CGL,cal,1954,-28690,74.2,48.87,123.3,28.5,0.0605,207000,0,0,0,0,1000
+"3,4-dithiaheptane",NA,C5H12S2,liq,Ric01,NA,2006-09-01,CGL,cal,3216,-34840,81.94,55.66,140.3,30.9,0.0733,258000,0,0,0,0,1000
+"4,5-dithiaoctane",NA,C6H14S2,liq,Ric01,NA,2006-09-01,CGL,cal,4482,-40989,89.68,62.72,157.2,33.3,0.0866,320000,0,0,0,0,1000
+"4,5-dithianonane",NA,C7H16S2,liq,Ric01,NA,2006-09-01,CGL,cal,5744,-47139,97.42,69.83,174.1,35.9,0.0988,398000,0,0,0,0,1000
+"5,6-dithiadecane",NA,C8H18S2,liq,Ric01,NA,2006-09-01,CGL,cal,7009,-53289,105.16,74.56,191,38.6,0.1092,480000,0,0,0,0,1000
+"5,6-dithiaundecane",NA,C9H20S2,liq,Ric01,NA,2006-09-01,CGL,cal,8272,-59438,112.9,83.84,208,42.25,0.1184,558700,0,0,0,0,1000
+"6,7-dithiadodecane",NA,C10H22S2,liq,Ric01,NA,2006-09-01,CGL,cal,9537,-65588,120.64,91.22,224.9,45.98,0.1277,637400,0,0,0,0,1000
+thiophene,NA,C4H4S,liq,Ric01,NA,2006-09-01,CGL_Ttr,cal,28664,19029,43.3,29.61,79.5,12.78,0.0514,133800,0,0,0,0,357.31
+2-methylthiophene,NA,C5H6S,liq,Ric01,NA,2006-09-01,CGL,cal,27443,10747,52.22,35.79,96.8,16.27,0.0593,163600,0,0,0,0,1000
+3-methylthiophene,NA,C5H6S,liq,Ric01,NA,2006-09-01,CGL,cal,27086,10381,52.19,36,96.6,15.22,0.0623,196000,0,0,0,0,1000
+"2,5-dimethylthiophene",NA,C6H8S,liq,Ric01,NA,2006-09-01,CGL,cal,27013,2465,58.49,42.61,114.5,16.74,0.0747,321000,0,0,0,0,1000
+2-isopropylthiophene,NA,C7H10S,liq,Ric01,NA,2006-09-01,CGL,cal,29078,-2830,66.41,47.4,131,20.13,0.0856,155800,0,0,0,0,1000
+benzo[b]thiophene,NA,C8H6S,liq,Ric01,NA,2006-09-01,CGL,cal,45324,27180,51.48,44.91,116,25.45,0.0688,-93400,0,0,0,0,1000
+"dibenzo[b,d]thiophene",NA,C12H8S,liq,Ric01,NA,2006-09-01,CGL,cal,59558,33155,60.5,59.07,152.5,40.85,0.0836,-596400,0,0,0,0,1000
+thianthrene,NA,C12H8S2,liq,Ric01,NA,2006-09-01,CGL,cal,77050,48539,61.09,68.41,163.5,39.19,0.098,0,0,0,0,0,1000
+1-butene,NA,C4H8,liq,Ric08,NA,2008-08-15,CGL,cal,17605,-4909,54.91,30.77,93.6,9.35,0.0675,115000,0,0,0,0,1000
+1-pentene,NA,C5H10,liq,Ric08,NA,2008-08-15,CGL,cal,18870,-11059,62.65,37.18,109.8,11.3,0.0813,146000,0,0,0,0,1000
+1-hexene,NA,C6H12,liq,Ric08,NA,2008-08-15,CGL,cal,20134,-17208,70.39,43.91,126,13.499,0.095,185000,0,0,0,0,1000
+1-heptene,NA,C7H14,liq,Ric08,NA,2008-08-15,CGL,cal,21398,-23358,78.13,50.78,142.2,15.5,0.109199,242100,0,0,0,0,1000
+1-octene,NA,C8H16,liq,Ric08,NA,2008-08-15,CGL,cal,22663,-29508,85.87,57.76,158.4,17.811,0.1219,320800,0,0,0,0,1000
+1-nonene,NA,C9H18,liq,Ric08,NA,2008-08-15,CGL,cal,23927,-35657,93.6,64.66,174.6,20.691,0.1324,399500,0,0,0,0,1000
+1-decene,NA,C10H20,liq,Ric08,NA,2008-08-15,CGL,cal,25189,-41807,101.35,71.61,190.7,23,0.145,478200,0,0,0,0,1000
+1-undecene,NA,C11H22,liq,Ric08,NA,2008-08-15,CGL,cal,26453,-47957,109.08,78.92,206.9,25.399,0.158499,556900,0,0,0,0,1000
+1-dodecene,NA,C12H24,liq,Ric08,NA,2008-08-15,CGL,cal,27717,-54106,116.82,86.03,223.1,27.6,0.172,635600,0,0,0,0,1000
+1-tridecene,NA,C13H26,liq,Ric08,NA,2008-08-15,CGL,cal,28982,-60256,124.56,93.5,239.3,29.799,0.186699,714300,0,0,0,0,1000
+1-tetradecene,NA,C14H28,liq,Ric08,NA,2008-08-15,CGL,cal,30246,-66405,132.3,100.88,255.5,32,0.201099,793000,0,0,0,0,1000
+1-pentadecene,NA,C15H30,liq,Ric08,NA,2008-08-15,CGL,cal,31511,-72555,140.04,108.3,271.7,34.001,0.2163,871700,0,0,0,0,1000
+1-hexadecene,NA,C16H32,liq,Ric08,NA,2008-08-15,CGL,cal,32775,-78705,147.78,116.06,287.9,35.901,0.233,950400,0,0,0,0,1000
+1-heptadecene,NA,C17H34,liq,Ric08,NA,2008-08-15,CGL,cal,34039,-84854,155.52,123.33,304.1,37.899,0.247701,1029100,0,0,0,0,1000
+1-octadecene,NA,C18H36,liq,Ric08,NA,2008-08-15,CGL,cal,35304,-91004,163.26,130.57,320.3,39.9,0.262299,1107800,0,0,0,0,1000
+1-nonadecene,NA,C19H38,liq,Ric08,NA,2008-08-15,CGL,cal,36568,-97153,170.99,138.41,336.5,42,0.278599,1186500,0,0,0,0,1000
+1-eicosene,NA,C20H40,liq,Ric08,NA,2008-08-15,CGL,cal,37832,-103303,178.73,145.79,352.6,44.171,0.2931,1265200,0,0,0,0,1000
+"methyl iodide",NA,CH3I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,3139.579,-3195.507,40.853,19.73,63.1,-40.966,0.14675,1506000,0,0,0,0,315.59
+"ethyl iodide",NA,C2H5I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,4403.681,-9345.124,48.592,25.982,80.2,-41.085,0.165153,1584700,0,0,0,0,345.6
+"n-propyl iodide",NA,C3H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,5668.021,-15494.742,56.331,32.419,97.3,-40.75,0.182648,1663400,0,0,0,0,375.7
+"n-butyl iodide",NA,C4H9I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,6932.122,-21644.359,64.07,39.046,114.4,-39.866,0.198948,1742100,0,0,0,0,403.7
+"n-pentyl iodide",NA,C5H11I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,8196.463,-27793.977,71.809,45.825,131.5,-38.384,0.213743,1820800,0,0,0,0,430.2
+"n-hexyl iodide",NA,C6H13I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,9460.564,-33943.595,79.548,52.761,148.6,-36.305,0.227055,1899500,0,0,0,0,454.5
+"n-heptyl iodide",NA,C7H15I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,10724.904,-40093.212,87.287,59.787,165.7,-33.676,0.238838,1978200,0,0,0,0,477.2
 "n-octyl iodide",NA,C8H17I,liq,RG11,NA,2012-01-07,CGL,cal,11989.006,-46242.83,95.026,66.867,182.8,-30.617,0.249355,2056900,0,0,0,0,NA
 "n-nonyl iodide",NA,C9H19I,liq,RG11,NA,2012-01-07,CGL,cal,13253.346,-52392.447,102.765,74.087,199.9,-27.175,0.259058,2135600,0,0,0,0,NA
 "n-decyl iodide",NA,C10H21I,liq,RG11,NA,2012-01-07,CGL,cal,14517.447,-58542.065,110.504,81.372,217,-23.518,0.26826,2214300,0,0,0,0,NA
-"isopropyl iodide",NA,C3H7I,liq,RG11,NA,2012-01-07,CGL,cal,3646.75,-17900.096,55.043,30.502,102.6,-38.313,0.173877,1508900,0,0,0,0,362.6
-"isobutyl iodide",NA,C4H9I,liq,RG11,NA,2012-01-07,CGL,cal,5881.214,-22904.159,63.37,37.588,118.2,-37.237,0.191467,1576900,0,0,0,0,394.2
-sec-butyliodide,NA,C4H9I,liq,RG11,NA,2012-01-07,CGL,cal,6084.847,-22384.082,64.431,36.714,118.2,-32.792,0.176649,1496900,0,0,0,0,393.2
-tert-butyliodide,NA,C4H9I,liq,RG11,NA,2012-01-07,CGL,cal,4245.22,-25908.222,58.781,38.078,113.9,-30.33,0.180139,1306800,0,0,0,0,373.2
-diiodomethane,NA,CH2I2,liq,RG11,NA,2012-01-07,CGL,cal,20658.939,16371.893,45.985,24.713,80.7,-80.497,0.246033,2830900,0,0,0,0,455
-"1,2-diiodoethane",NA,C2H4I2,liq,RG11,NA,2012-01-07,CGL,cal,14684.034,4067.878,57.361,31.164,97.9,-80.139,0.263528,2909600,0,0,0,0,473.2
+"isopropyl iodide",NA,C3H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,3646.75,-17900.096,55.043,30.502,102.6,-38.313,0.173877,1508900,0,0,0,0,362.6
+"isobutyl iodide",NA,C4H9I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,5881.214,-22904.159,63.37,37.588,118.2,-37.237,0.191467,1576900,0,0,0,0,394.2
+sec-butyliodide,NA,C4H9I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,6084.847,-22384.082,64.431,36.714,118.2,-32.792,0.176649,1496900,0,0,0,0,393.2
+tert-butyliodide,NA,C4H9I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,4245.22,-25908.222,58.781,38.078,113.9,-30.33,0.180139,1306800,0,0,0,0,373.2
+diiodomethane,NA,CH2I2,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,20658.939,16371.893,45.985,24.713,80.7,-80.497,0.246033,2830900,0,0,0,0,455
+"1,2-diiodoethane",NA,C2H4I2,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,14684.034,4067.878,57.361,31.164,97.9,-80.139,0.263528,2909600,0,0,0,0,473.2
 "1,3-diiodopropane",NA,C3H6I2,liq,RG11,NA,2012-01-07,CGL,cal,15946.941,-2081.74,65.105,37.792,115.1,-79.254,0.279828,2988300,0,0,0,0,NA
 "1,4-diiodobutane",NA,C4H8I2,liq,RG11,NA,2012-01-07,CGL,cal,17209.847,-8231.358,72.849,44.57,132.3,-77.772,0.294622,3067000,0,0,0,0,NA
-iodobenzene,NA,C6H5I,liq,RG11,NA,2012-01-07,CGL,cal,41252.868,27700.765,54.739,37.765,112.1,15.562,0.059034,409000,0,0,0,0,461.5
-"1,2-diiodobenzene",NA,C6H4I2,liq,RG11,NA,2012-01-07,CGL,cal,53751.195,44694.073,68.078,45.282,135.5,24.171,0.046702,639000,0,0,0,0,559
-"1,3-diiodobenzene",NA,C6H4I2,liq,RG11,NA,2012-01-07,CGL,cal,51089.866,42173.04,68.549,42.968,134.8,26.262,0.03891,453800,0,0,0,0,558
-"1,4-diiodobenzene",NA,C6H4I2,liq,RG11,NA,2012-01-07,CGL,cal,52375.478,43743.069,69.503,42.968,134.8,26.262,0.03891,453800,0,0,0,0,558
-2-iodotoluene,NA,C7H7I,liq,RG11,NA,2012-01-07,CGL,cal,38561.663,18690.249,66.15,45.11,129.8,17.263,0.074833,492000,0,0,0,0,484.7
-3-iodotoluene,NA,C7H7I,liq,RG11,NA,2012-01-07,CGL,cal,38776.769,18905.354,66.15,42.792,129.1,19.352,0.067041,306800,0,0,0,0,486.2
-4-iootoluene,NA,C7H7I,liq,RG11,NA,2012-01-07,CGL,cal,35980.402,16108.987,66.15,42.792,129.1,19.352,0.067041,306800,0,0,0,0,487.7
-iodomethylbenzene,NA,C7H7I,liq,RG11,NA,2012-01-07,CGL,cal,35671.128,13800.191,59.443,45.533,123.2,-25.433,0.183126,1454800,0,0,0,0,513
-1-iodonaphthalene,NA,C10H7I,liq,RG11,NA,2012-01-07,CGL,cal,60240.918,38599.426,64.328,53.066,146.5,28.721,0.075382,166200,0,0,0,0,575
-2-iodonaphthalene,NA,C10H7I,liq,RG11,NA,2012-01-07,CGL,cal,59973.47,38157.266,63.743,52.058,147.7,29.821,0.072897,44800,0,0,0,0,581
+iodobenzene,NA,C6H5I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,41252.868,27700.765,54.739,37.765,112.1,15.562,0.059034,409000,0,0,0,0,461.5
+"1,2-diiodobenzene",NA,C6H4I2,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,53751.195,44694.073,68.078,45.282,135.5,24.171,0.046702,639000,0,0,0,0,559
+"1,3-diiodobenzene",NA,C6H4I2,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,51089.866,42173.04,68.549,42.968,134.8,26.262,0.03891,453800,0,0,0,0,558
+"1,4-diiodobenzene",NA,C6H4I2,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,52375.478,43743.069,69.503,42.968,134.8,26.262,0.03891,453800,0,0,0,0,558
+2-iodotoluene,NA,C7H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,38561.663,18690.249,66.15,45.11,129.8,17.263,0.074833,492000,0,0,0,0,484.7
+3-iodotoluene,NA,C7H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,38776.769,18905.354,66.15,42.792,129.1,19.352,0.067041,306800,0,0,0,0,486.2
+4-iootoluene,NA,C7H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,35980.402,16108.987,66.15,42.792,129.1,19.352,0.067041,306800,0,0,0,0,487.7
+iodomethylbenzene,NA,C7H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,35671.128,13800.191,59.443,45.533,123.2,-25.433,0.183126,1454800,0,0,0,0,513
+1-iodonaphthalene,NA,C10H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,60240.918,38599.426,64.328,53.066,146.5,28.721,0.075382,166200,0,0,0,0,575
+2-iodonaphthalene,NA,C10H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,59973.47,38157.266,63.743,52.058,147.7,29.821,0.072897,44800,0,0,0,0,581
 methyl-2-iodobenzoate,NA,C8H7IO2,liq,RG11,NA,2012-01-07,CGL,cal,-26870.459,-58102.294,78.451,59.051,147.6,34.823,0.070841,276100,0,0,0,0,NA
diff --git a/inst/tinytest/test-EOSregress.R b/inst/tinytest/test-EOSregress.R
index 6602594..c53c444 100644
--- a/inst/tinytest/test-EOSregress.R
+++ b/inst/tinytest/test-EOSregress.R
@@ -5,9 +5,9 @@ info <- "EOSvar stops with unknown variables"
 expect_error(EOSvar("TX", T = 25, P = 1), "can't find a variable named TX", info = info)
 # Why can't the test find these?
 #TX <- 2
-#expect_error(EOSvar("TX", T = 25, P = 1), "an object named TX is not a function")
+#expect_error(EOSvar("TX", T = 25, P = 1), "an object named TX is not a function", info = info)
 #TX <- function(T) 2
-#expect_error(EOSvar("TX", T = 25, P = 1), "the arguments of TX\\(\\) are not T, P")
+#expect_error(EOSvar("TX", T = 25, P = 1), "the arguments of TX\\(\\) are not T, P", info = info)
 
 info <- "Regressions return known HKF parameters (neutral species)"
 # Regress computed values of heat capacity and volume of CH4(aq)
diff --git a/inst/tinytest/test-subcrt.R b/inst/tinytest/test-subcrt.R
index 03c4df8..65885fd 100644
--- a/inst/tinytest/test-subcrt.R
+++ b/inst/tinytest/test-subcrt.R
@@ -37,13 +37,13 @@ expect_equal(s.C7$polymorphs$sulfur, c(1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 3, 3), info
 info <- "Calculations using IAPWS-95 are possible"
 oldwat <- water("IAPWS95")
 # The tests pass if we get numeric values and no error
-expect_silent(sb <- subcrt(c("H2O", "Na+"), T = c(-30, -20, 0, 10), P = 1)$out)
+expect_silent(sb <- subcrt(c("H2O", "Na+"), T = c(-30, -20, 0, 10), P = 1)$out, info = info)
 expect_true(all(sb$`Na+`$G < sb$water$G), info = info)
 # Clean up
 water(oldwat)
 
 info <- "Phase stability limits give expected results"
-expect_message(subcrt("gold", T = c(1300, 1350), P = 1, convert = FALSE), "subcrt: G is set to NA for gold\\(cr\\)", info = info)
+expect_message(subcrt("gold", T = c(1300, 1350), P = 1, convert = FALSE), "subcrt: setting G to NA for gold\\(cr\\)", info = info)
 # The reaction coefficients in the output should be unchanged 20171214
 expect_equal(subcrt(c("bunsenite", "nickel", "oxygen"), c(-1, 1, 0.5))$reaction$coeff, c(-1, 1, 0.5), info = info) 
 # Properties are NA only above (not at) the temperature limit for phase stability 20191111
@@ -195,14 +195,14 @@ info <- "Polymorphs work for named species or numeric indices"
 iPo <- info("pyrrhotite")
 sres_poly1 <- subcrt(iPo)
 expect_identical(sres_poly, sres_poly1, info = info)
-info <- "Automatic identificatio of polymorphs can be turned off"
+info <- "Automatic identification of polymorphs can be turned off"
 sres_nopoly <- subcrt("pyrrhotite", use.polymorphs = FALSE)
 expect_null(sres_nopoly$out[[1]]$polymorph, info = info)
-info <- "Gibbs energy is NA beyond the transition temperature"
-expect_true(anyNA(sres_nopoly$out[[1]]$G))
-info <- "Gibbs energy can be extrapolated beyond the transition temperature"
-sres_nopoly_extrap <- subcrt("pyrrhotite", use.polymorphs = FALSE, exceed.Ttr = TRUE)
-expect_false(anyNA(sres_nopoly_extrap$out[[1]]$G))
+info <- "Warning is issued above beyond the transition temperature"
+expect_warning(sres_nopoly <- subcrt("pyrrhotite", use.polymorphs = FALSE), "above T limit of 411 K", info = info)
+info <- "Gibbs energy is silently extrapolated with exceed.Ttr = TRUE"
+expect_silent(sres_nopoly_extrap <- subcrt("pyrrhotite", use.polymorphs = FALSE, exceed.Ttr = TRUE), info = info)
+expect_false(anyNA(sres_nopoly_extrap$out[[1]]$G), info = info)
 
 # Added on 20230621
 info <- "Arguments 2 and 3 can't both be character"
@@ -221,7 +221,7 @@ expect_equal(automatic_reaction$logK, manual_reaction$logK, info = info)
 # Added on 20231115
 info <- "Cp equation limits give expected results"
 expect_warning(sout <- subcrt("acanthite", T = 1000:1001, P = 1, convert = FALSE)$out[[1]], "above T limit of 1000 K", info = info)
-expect_false(any(is.na(sout$G)))
+expect_false(any(is.na(sout$G)), info = info)
 info <- "exceed.Ttr doesn't interfere with polymorphic transitions"
 # Stable polymorphs of pyrrhotite at default T,P conditions of subcrt()
 polymorph <- c(1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 3, 3)
@@ -234,7 +234,7 @@ expect_equal(s2$polymorph, polymorph, info = info)
 info <- "Auto-balanced reactions apply ionic strength correction"
 basis("CHNOS+")
 sres <- subcrt("acetate", 1, IS = 1)
-expect_length(sres$out$loggam, 15)
+expect_length(sres$out$loggam, 15, info = info)
 
 # Added on 20240206
 info <- "High-temperature polymorph is not shown as stable below the transition temperature"
diff --git a/inst/tinytest/test-util.data.R b/inst/tinytest/test-util.data.R
index 1ce1d53..0228c5a 100644
--- a/inst/tinytest/test-util.data.R
+++ b/inst/tinytest/test-util.data.R
@@ -129,7 +129,7 @@ expect_equal(subcrt(iaq)$G, subcrt(icr)$G, info = info)
 # 20241225
 info <- "add.OBIGT() errors with non-existent file"
 file <- "XXX"
-expect_error(add.OBIGT(file), "XXX is not a file and doesn't match any files in the OBIGT database")
+expect_error(add.OBIGT(file), "XXX is not a file and doesn't match any files in the OBIGT database", info = info)
 
 # Reference
 
diff --git a/vignettes/FAQ.Rmd b/vignettes/FAQ.Rmd
index e82d119..976dae6 100644
--- a/vignettes/FAQ.Rmd
+++ b/vignettes/FAQ.Rmd
@@ -203,6 +203,7 @@ Kplus <- "K<sup>+</sup>"
 Naplus <- "Na<sup>+</sup>"
 Clminus <- "Cl<sup>-</sup>"
 H2 <- "H<sub>2</sub>"
+Tmax <- "<i>T</i><sub>max</sub>"
 ```
 
 This vignette was compiled on `r Sys.Date()` with CHNOSZ version `r sessionInfo()$otherPkgs$CHNOSZ$Version`.
@@ -686,8 +687,8 @@ Here are the three plots that we made:
 The value in this column can be one of the following:
 
 1. The temperature of transition to the next polymorph of a mineral;
-2. For the highest-temperature (or only) polymorph, if `T` is positive, it is the phase stability limit (i.e., the temperature of melting or decomposition of a solid or vaporization of a liquid);
-3. For the highest-temperature polymorph, if `T` is negative, the opposite (positive) value is the *T* limit for validity of the *C~p~* equation. (*New feature in development version of CHNOSZ*)
+2. For the highest-temperature (or only) polymorph, if `model == "CGL_Ttr"`, then `T` is the phase stability limit (e.g., the temperature of melting or decomposition of a solid or vaporization of a liquid);
+3. For the highest-temperature polymorph, if `model != "CGL_Ttr"`, then `T` is the `r Tmax` for the *C~p~* equation.
 
 These cases are handled by `subcrt()` as follows.
 The units of `T` in OBIGT are Kelvin, but `subcrt()` by default uses &deg;C:
@@ -707,8 +708,8 @@ Furthermore, quicksilver is listed as a mineral whose polymorphs actually corres
 subcrt("pyrite", T = seq(200, 1000, 200), P = 1)
 ```
 
-This feature is intended to make it harder to obtain potentially unreliable results at temperatures where a mineral (or an organic solid or liquid) is not stable.
-If you want the extrapolated Δ*G*° above the listed phase stability limit, then add `exceed.Ttr = TRUE` to the function call to `subcrt()`.
+This feature is intended to make it harder to obtain potentially unreliable results at temperatures where a mineral, or organic solid or liquid, is not stable.
+If you want the extrapolated Δ*G*° above the listed phase stability limit, then add `exceed.Ttr = TRUE` to the call to `subcrt()`.
 
 OBIGT has a non-exhaustive list of temperatures of melting, decomposition, or other phase change, some of which were taken from SUPCRT92 while others were taken from @RH95.
 These minerals are listed below:
@@ -716,24 +717,15 @@ These minerals are listed below:
 ```{r mineral_Ttr, collapse = TRUE}
 file <- system.file("extdata/OBIGT/inorganic_cr.csv", package = "CHNOSZ")
 dat <- read.csv(file)
-# Reverse rows so highest-T polymorph for each mineral is listed first
-dat <- dat[nrow(dat):1, ]
-# Remove low-T polymorphs
-dat <- dat[!duplicated(dat$name), ]
-# Remove minerals with no T limit for phase stability (+ve) or Cp equation (-ve)
-dat <- dat[!is.na(dat$z.T), ]
-# Keep minerals with phase stability limit
-dat <- dat[dat$z.T > 0, ]
-# Get names of minerals and put into original order
-rev(dat$name)
+dat$name[dat$model == "CGL_Ttr"]
 ```
 
 <!-- 
      Use square brackets to suppress parentheses around citation 20231115
      https://stackoverflow.com/questions/64209134/r-markdown-suppress-parentheses-in-specific-citations
 -->
-OBIGT now uses the decomposition temperature of covellite [780.5 K from @RH95] in contrast to the previous Tmax from SUPCRT92 [1273 K, which is referenced to a \Cp equation described as "estimated" on p. 62 of @Kel60].
-Selected organic solids and liquids have melting or vaporization temperatures listed as well.
+OBIGT uses the decomposition temperature of covellite [780.5 K from @RH95] in contrast to the value of `r Tmax` from SUPCRT92 [1273 K, which is referenced to a \Cp equation described as "estimated" on p. 62 of @Kel60].
+Selected other organic solids and liquids have melting or vaporization temperatures listed.
 However, no melting temperatures are listed for minerals that use the `Berman` model.
 
 **3. For a *C~p~* equation limit, extrapolated values of Δ*G*° are shown and a warning is produced:**
@@ -744,15 +736,12 @@ subcrt("muscovite", T = 850, P = 4500)
 reset()
 ```
 
-The warning is similar to that produced by SUPCRT92 ("CAUTION: BEYOND T LIMIT OF CP COEFFS FOR A MINERAL OR GAS") at temperatures above maximum temperature of validity of the Maier-Kelley equation (Tmax).
-Notably, SUPCRT92 outputs Δ*G*° and other standard thermodynamic properties at temperatures higher than Tmax despite the warning.
-
-This is a new feature in CHNOSZ version 2.1.0.
-In previous versions of CHNOSZ, values of Δ*G*° above the *C~p~* equation limit were set to NA without a warning, as with the phase stability limit described above.
+The warning is similar to that produced by SUPCRT92 ("CAUTION: BEYOND T LIMIT OF CP COEFFS FOR A MINERAL OR GAS") at temperatures above maximum temperature of validity of the Maier-Kelley equation (`r Tmax`).
+Similar to the behavior of SUPCRT92, CHNOSZ outputs Δ*G*° and other standard thermodynamic properties at temperatures higher than `r Tmax` despite the warning.
 
 **4. Finally, if `T` is NA or 0, then no upper temerature limit is imposed by `subcrt()`.**
 
-*Added on 2023-11-15.*
+*Added on 2023-11-15. Updated on 2024-12-29 for use of `CGL_Ttr`.*
 
 ## How can mineral pH buffers be plotted?