From d01e22aacdd3a2fdd8dd8faa0681792e5f54704b Mon Sep 17 00:00:00 2001 From: Lan Le Date: Mon, 2 Oct 2023 11:02:28 +0200 Subject: [PATCH] feat: change value for deuterium oxide --- dist/constants/list_shift.js | 48 +++++++++++++++++++++++---------- src/constants/list_shift.js | 51 +++++++++++++++++++++++++++--------- 2 files changed, 72 insertions(+), 27 deletions(-) diff --git a/dist/constants/list_shift.js b/dist/constants/list_shift.js index 43490507..900d66ab 100644 --- a/dist/constants/list_shift.js +++ b/dist/constants/list_shift.js @@ -24,37 +24,37 @@ const cActicAcidD4S = { }; const cAcetoneD6Sep = { name: 'Acetone-d6 (sep)', - value: 29.920, + value: 29.640, label: 'Acetone-d6', nsdb: 'Acetone-D6 ((CD3)2CO)' }; const cAcetoneD6Broad = { name: 'Acetone-d6 (broad)', - value: 206.68, + value: 206.260, label: 'Acetone-d6', nsdb: 'Acetone-D6 ((CD3)2CO)' }; const cAcetonitrileD3Sep = { name: 'Acetonitrile-d3 (sep)', - value: 1.39, + value: 1.32, label: 'Acetonitrile-d3', nsdb: 'Acetonitrile-D3(CD3CN)' }; const cAcetonitrileD3S = { name: 'Acetonitrile-d3 (s)', - value: 118.69, + value: 118.26, label: 'Acetonitrile-d3', nsdb: 'Acetonitrile-D3(CD3CN)' }; const cBenzeneT = { name: 'Benzene (t)', - value: 128.390, + value: 128.060, label: 'Benzene-d6', nsdb: 'Benzene-D6 (C6D6)' }; const cChloroformDT = { name: 'Chloroform-d (t)', - value: 77.00, + value: 77.16, label: 'CDCl$3', nsdb: 'Chloroform-D1 (CDCl3)' }; @@ -65,7 +65,7 @@ const cCyclohexaneD12Quin = { }; const cDichloromethaneD2Quin = { name: 'Dichloromethane-d2 (quin)', - value: 54.0, + value: 53.84, label: 'CD$2Cl$2' }; const cDmfD7Sep1 = { @@ -90,7 +90,7 @@ const cDioxaneD8Quin = { }; const cDmsoD6 = { name: 'DMSO-d6', - value: 39.51, + value: 39.52, label: 'DMSO-d6', nsdb: 'Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)' }; @@ -106,7 +106,7 @@ const cEthanolD6Quin = { }; const cMethanolD4Sep = { name: 'Methanol-d4 (sep)', - value: 49.15, + value: 49.00, label: 'Methanol-d4', nsdb: 'Methanol-D4 (CD3OD)' }; @@ -182,15 +182,35 @@ const cTfaDQ2 = { }; const cTrifluoroethanolD3Quin = { name: 'Trifluoroethanol-d3 (quin)', - value: 61.50, + value: 61.80, label: 'Trifluoroethanol-d3' }; const cTrifluoroethanolD3Broad = { name: 'Trifluoroethanol-d3 (broad)', - value: 126.3, + value: 126.28, label: 'Trifluoroethanol-d3' }; -const LIST_SHIFT_13C = [noReference, cActicAcidD4Sept, cActicAcidD4S, cAcetoneD6Sep, cAcetoneD6Broad, cAcetonitrileD3Sep, cAcetonitrileD3S, cBenzeneT, cChloroformDT, cCyclohexaneD12Quin, cDichloromethaneD2Quin, cDmfD7Sep1, cDmfD7Sep2, cDmfD7T3, cDioxaneD8Quin, cDmsoD6, cEthanolD6Sep, cEthanolD6Quin, cMethanolD4Sep, cPyridineD5T1, cPyridineD5T2, cPyridineD5T3, cThfD8Quin1, cThfD8Quin2, cTmsS, cTolueneD8Sep1, cTolueneD8T2, cTolueneD8T3, cTolueneD8T4, cTolueneD8T5, cTfaDQ1, cTfaDQ2, cTrifluoroethanolD3Quin, cTrifluoroethanolD3Broad]; +const cC6D5Cl1 = { + name: 'C6D5Cl (sep)-1', + value: 134.19, + label: 'C6D5Cl' +}; +const cC6D5Cl2 = { + name: 'C6D5Cl (sep)-2', + value: 129.26, + label: 'C6D5Cl' +}; +const cC6D5Cl3 = { + name: 'C6D5Cl (sep)-2', + value: 128.25, + label: 'C6D5Cl' +}; +const cC6D5Cl4 = { + name: 'C6D5Cl (sep)-4', + value: 125.96, + label: 'C6D5Cl' +}; +const LIST_SHIFT_13C = [noReference, cActicAcidD4Sept, cActicAcidD4S, cAcetoneD6Sep, cAcetoneD6Broad, cAcetonitrileD3Sep, cAcetonitrileD3S, cBenzeneT, cChloroformDT, cCyclohexaneD12Quin, cDichloromethaneD2Quin, cDmfD7Sep1, cDmfD7Sep2, cDmfD7T3, cDioxaneD8Quin, cDmsoD6, cEthanolD6Sep, cEthanolD6Quin, cMethanolD4Sep, cPyridineD5T1, cPyridineD5T2, cPyridineD5T3, cThfD8Quin1, cThfD8Quin2, cTmsS, cTolueneD8Sep1, cTolueneD8T2, cTolueneD8T3, cTolueneD8T4, cTolueneD8T5, cTfaDQ1, cTfaDQ2, cTrifluoroethanolD3Quin, cTrifluoroethanolD3Broad, cC6D5Cl1, cC6D5Cl2, cC6D5Cl3, cC6D5Cl4]; exports.LIST_SHIFT_13C = LIST_SHIFT_13C; const hActicAcidD4Quin = { name: 'Acetic acid-d4 (quin)', @@ -232,8 +252,8 @@ const hCyclohexaneD12S = { label: 'C$6D$1$2' }; const hDeuteriumOxideS = { - name: 'Deuterium oxide (s)', - value: 4.75, + name: 'D2O (s)', + value: 4.79, label: 'D$2O', nsdb: 'Deuteriumoxide (D2O)' }; diff --git a/src/constants/list_shift.js b/src/constants/list_shift.js index c1372a06..e3e6c06c 100644 --- a/src/constants/list_shift.js +++ b/src/constants/list_shift.js @@ -21,42 +21,42 @@ const cActicAcidD4S = { const cAcetoneD6Sep = { name: 'Acetone-d6 (sep)', - value: 29.920, + value: 29.640, label: 'Acetone-d6', nsdb: 'Acetone-D6 ((CD3)2CO)', }; const cAcetoneD6Broad = { name: 'Acetone-d6 (broad)', - value: 206.68, + value: 206.260, label: 'Acetone-d6', nsdb: 'Acetone-D6 ((CD3)2CO)', }; const cAcetonitrileD3Sep = { name: 'Acetonitrile-d3 (sep)', - value: 1.39, + value: 1.32, label: 'Acetonitrile-d3', nsdb: 'Acetonitrile-D3(CD3CN)', }; const cAcetonitrileD3S = { name: 'Acetonitrile-d3 (s)', - value: 118.69, + value: 118.26, label: 'Acetonitrile-d3', nsdb: 'Acetonitrile-D3(CD3CN)', }; const cBenzeneT = { name: 'Benzene (t)', - value: 128.390, + value: 128.060, label: 'Benzene-d6', nsdb: 'Benzene-D6 (C6D6)', }; const cChloroformDT = { name: 'Chloroform-d (t)', - value: 77.00, + value: 77.16, label: 'CDCl$3', nsdb: 'Chloroform-D1 (CDCl3)', }; @@ -69,7 +69,7 @@ const cCyclohexaneD12Quin = { const cDichloromethaneD2Quin = { name: 'Dichloromethane-d2 (quin)', - value: 54.0, + value: 53.84, label: 'CD$2Cl$2', }; @@ -99,7 +99,7 @@ const cDioxaneD8Quin = { const cDmsoD6 = { name: 'DMSO-d6', - value: 39.51, + value: 39.52, label: 'DMSO-d6', nsdb: 'Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)', }; @@ -118,7 +118,7 @@ const cEthanolD6Quin = { const cMethanolD4Sep = { name: 'Methanol-d4 (sep)', - value: 49.15, + value: 49.00, label: 'Methanol-d4', nsdb: 'Methanol-D4 (CD3OD)', }; @@ -208,16 +208,40 @@ const cTfaDQ2 = { const cTrifluoroethanolD3Quin = { name: 'Trifluoroethanol-d3 (quin)', - value: 61.50, + value: 61.80, label: 'Trifluoroethanol-d3', }; const cTrifluoroethanolD3Broad = { name: 'Trifluoroethanol-d3 (broad)', - value: 126.3, + value: 126.28, label: 'Trifluoroethanol-d3', }; +const cC6D5Cl1 = { + name: 'C6D5Cl (sep)-1', + value: 134.19, + label: 'C6D5Cl', +}; + +const cC6D5Cl2 = { + name: 'C6D5Cl (sep)-2', + value: 129.26, + label: 'C6D5Cl', +}; + +const cC6D5Cl3 = { + name: 'C6D5Cl (sep)-2', + value: 128.25, + label: 'C6D5Cl', +}; + +const cC6D5Cl4 = { + name: 'C6D5Cl (sep)-4', + value: 125.96, + label: 'C6D5Cl', +}; + const LIST_SHIFT_13C = [ noReference, cActicAcidD4Sept, cActicAcidD4S, cAcetoneD6Sep, cAcetoneD6Broad, cAcetonitrileD3Sep, cAcetonitrileD3S, cBenzeneT, cChloroformDT, @@ -227,6 +251,7 @@ const LIST_SHIFT_13C = [ cThfD8Quin1, cThfD8Quin2, cTmsS, cTolueneD8Sep1, cTolueneD8T2, cTolueneD8T3, cTolueneD8T4, cTolueneD8T5, cTfaDQ1, cTfaDQ2, cTrifluoroethanolD3Quin, cTrifluoroethanolD3Broad, + cC6D5Cl1, cC6D5Cl2, cC6D5Cl3, cC6D5Cl4, ]; const hActicAcidD4Quin = { @@ -276,8 +301,8 @@ const hCyclohexaneD12S = { }; const hDeuteriumOxideS = { - name: 'Deuterium oxide (s)', - value: 4.75, + name: 'D2O (s)', + value: 4.79, label: 'D$2O', nsdb: 'Deuteriumoxide (D2O)', };