feat: change values for peak reference (#164)

dist/components/multi_jcamps_viewer.js

@@ -56,7 +56,8 @@ class MultiJcampsViewer extends _react.default.Component {
       operations,
       entityFileNames,
       entities,
-      userManualLink
+      userManualLink,
+      molSvg
     } = this.props;
     if (!entities || entities.length === 0) return /*#__PURE__*/_react.default.createElement("div", null);
     const seperatedSubLayouts = seperatingSubLayout(entities, 'xUnit');
@@ -66,8 +67,7 @@ class MultiJcampsViewer extends _react.default.Component {
     const entity = entities[curveIdx];
     const {
       feature,
-      topic,
-      molSvg
+      topic
     } = entity;
     return /*#__PURE__*/_react.default.createElement("div", {
       className: classes.root

dist/components/panel/cyclic_voltamery_data.js

@@ -137,18 +137,18 @@ const CyclicVoltammetryPanel = _ref => {
     }
   };
   const getDelta = data => {
-    return data.max && data.min ? (0, _chem.GetCyclicVoltaPeakSeparate)(data.max.x, data.min.x).toFixed(5) : 'undefined';
+    return data.max && data.min ? (0, _chem.GetCyclicVoltaPeakSeparate)(data.max.x, data.min.x).toFixed(3) : 'undefined';
   };
   const getRatio = (feature, data) => {
     const featureData = feature.data[0];
     const idx = featureData.x.indexOf(feature.maxX);
     const y_pecker = data.pecker ? data.pecker.y : featureData.y[idx];
-    return data.max && data.min ? (0, _chem.GetCyclicVoltaRatio)(data.max.y, data.min.y, y_pecker).toFixed(5) : 'undefined';
+    return data.max && data.min ? (0, _chem.GetCyclicVoltaRatio)(data.max.y, data.min.y, y_pecker).toFixed(3) : 'undefined';
   };
   const rows = list.map((o, idx) => ({
     idx,
-    max: o.max ? `x:${parseFloat(o.max.x)}, y:${parseFloat(o.max.y).toExponential(2)}` : 'undefined',
-    min: o.min ? `x:${parseFloat(o.min.x)}, y:${parseFloat(o.min.y).toExponential(2)}` : 'undefined',
+    max: o.max ? `x:${parseFloat(o.max.x).toFixed(3)}, y:${parseFloat(o.max.y).toExponential(2)}` : 'undefined',
+    min: o.min ? `x:${parseFloat(o.min.x).toFixed(3)}, y:${parseFloat(o.min.y).toExponential(2)}` : 'undefined',
     pecker: o.pecker ? `${parseFloat(o.pecker.y).toExponential(2)}` : 'undefined',
     delta: getDelta(o),
     ratio: getRatio(feature, o),

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 (s)',
+  value: 134.19,
+  label: 'C6D5Cl'
+};
+const cC6D5Cl2 = {
+  name: 'C6D5Cl (t)-1',
+  value: 129.26,
+  label: 'C6D5Cl'
+};
+const cC6D5Cl3 = {
+  name: 'C6D5Cl (t)-2',
+  value: 128.25,
+  label: 'C6D5Cl'
+};
+const cC6D5Cl4 = {
+  name: 'C6D5Cl (t)-3',
+  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)'
 };

dist/helpers/chem.js

@@ -391,7 +391,32 @@ const extrSpectraShare = (spectra, layout) => spectra.map(s => Object.assign({
 const extrSpectraMs = (jcamp, layout) => {
   const scanCount = jcamp.info.$CSSCANCOUNT || 1;
   const spc = extrSpectraShare(jcamp.spectra.slice(0, scanCount), layout);
-  return spc || [];
+  let spectra = spc || [];
+  if (jcamp.info.UNITS && jcamp.info.SYMBOL) {
+    const units = jcamp.info.UNITS.split(',');
+    const symbol = jcamp.info.SYMBOL.split(',');
+    let xUnit = null;
+    let yUnit = null;
+    symbol.forEach((sym, idx) => {
+      const currSymbol = sym.replace(' ', '').toLowerCase();
+      if (currSymbol === 'x') {
+        xUnit = units[idx].trim();
+      } else if (currSymbol === 'y') {
+        yUnit = units[idx].trim();
+      }
+    });
+    spectra = spectra.map(sp => {
+      const spectrum = sp;
+      if (xUnit) {
+        spectrum.xUnit = xUnit;
+      }
+      if (yUnit) {
+        spectrum.yUnit = yUnit;
+      }
+      return spectrum;
+    });
+  }
+  return spectra;
 };
 const extrSpectraNi = (jcamp, layout) => {
   const categorys = jcamp.info.$CSCATEGORY || ['SPECTRUM'];
@@ -762,7 +787,7 @@ const extrFeaturesMs = (jcamp, layout, peakUp) => {
 const ExtractJcamp = source => {
   const jcamp = _jcampconverter.default.convert(source, {
     xy: true,
-    keepRecordsRegExp: /(\$CSTHRESHOLD|\$CSSCANAUTOTARGET|\$CSSCANEDITTARGET|\$CSSCANCOUNT|\$CSSOLVENTNAME|\$CSSOLVENTVALUE|\$CSSOLVENTX|\$CSCATEGORY|\$CSITAREA|\$CSITFACTOR|\$OBSERVEDINTEGRALS|\$OBSERVEDMULTIPLETS|\$OBSERVEDMULTIPLETSPEAKS|\.SOLVENTNAME|\.OBSERVEFREQUENCY|\$CSSIMULATIONPEAKS|\$CSUPPERTHRESHOLD|\$CSLOWERTHRESHOLD|\$CSCYCLICVOLTAMMETRYDATA)/ // eslint-disable-line
+    keepRecordsRegExp: /(\$CSTHRESHOLD|\$CSSCANAUTOTARGET|\$CSSCANEDITTARGET|\$CSSCANCOUNT|\$CSSOLVENTNAME|\$CSSOLVENTVALUE|\$CSSOLVENTX|\$CSCATEGORY|\$CSITAREA|\$CSITFACTOR|\$OBSERVEDINTEGRALS|\$OBSERVEDMULTIPLETS|\$OBSERVEDMULTIPLETSPEAKS|\.SOLVENTNAME|\.OBSERVEFREQUENCY|\$CSSIMULATIONPEAKS|\$CSUPPERTHRESHOLD|\$CSLOWERTHRESHOLD|\$CSCYCLICVOLTAMMETRYDATA|UNITS|SYMBOL)/ // eslint-disable-line
   });
 
   const layout = readLayout(jcamp);

package.json

@@ -1,6 +1,6 @@
 {
   "name": "@complat/react-spectra-editor",
-  "version": "1.0.0-rc17",
+  "version": "1.0.0-rc18",
   "description": "An editor to View and Edit Chemical Spectra data (NMR, IR and MS, CV, UIVIS, XRD).",
   "repository": {
     "type": "git",

src/components/multi_jcamps_viewer.js

@@ -48,14 +48,14 @@ const seperatingSubLayout = (entities, featureCondition) => {
 class MultiJcampsViewer extends React.Component { // eslint-disable-line
   render() {
     const {
-      classes, curveSt, operations, entityFileNames, entities, userManualLink,
+      classes, curveSt, operations, entityFileNames, entities, userManualLink, molSvg,
     } = this.props;
     if (!entities || entities.length === 0) return (<div />);
 
     const seperatedSubLayouts = seperatingSubLayout(entities, 'xUnit');
     const { curveIdx } = curveSt;
     const entity = entities[curveIdx];
-    const { feature, topic, molSvg } = entity;
+    const { feature, topic } = entity;
 
     return (
       <div className={classes.root}>

src/components/panel/cyclic_voltamery_data.js

@@ -120,21 +120,21 @@ const CyclicVoltammetryPanel = ({
   };
 
   const getDelta = (data) => {
-    return (data.max && data.min) ? GetCyclicVoltaPeakSeparate(data.max.x, data.min.x).toFixed(5) : 'undefined';
+    return (data.max && data.min) ? GetCyclicVoltaPeakSeparate(data.max.x, data.min.x).toFixed(3) : 'undefined';
   };
 
   const getRatio = (feature, data) => {
     const featureData = feature.data[0];
     const idx = featureData.x.indexOf(feature.maxX);
     const y_pecker = data.pecker ? data.pecker.y : featureData.y[idx];
-    return (data.max && data.min) ? GetCyclicVoltaRatio(data.max.y, data.min.y, y_pecker).toFixed(5) : 'undefined';
+    return (data.max && data.min) ? GetCyclicVoltaRatio(data.max.y, data.min.y, y_pecker).toFixed(3) : 'undefined';
   };
 
   const rows = list.map((o, idx) => (
     {
       idx,
-      max: o.max ? `x:${parseFloat(o.max.x)}, y:${parseFloat(o.max.y).toExponential(2)}` : 'undefined',
-      min: o.min ? `x:${parseFloat(o.min.x)}, y:${parseFloat(o.min.y).toExponential(2)}` : 'undefined',
+      max: o.max ? `x:${parseFloat(o.max.x).toFixed(3)}, y:${parseFloat(o.max.y).toExponential(2)}` : 'undefined',
+      min: o.min ? `x:${parseFloat(o.min.x).toFixed(3)}, y:${parseFloat(o.min.y).toExponential(2)}` : 'undefined',
       pecker: o.pecker ? `${parseFloat(o.pecker.y).toExponential(2)}` : 'undefined',
       delta: getDelta(o),
       ratio: getRatio(feature, o),

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 (s)',
+  value: 134.19,
+  label: 'C6D5Cl',
+};
+
+const cC6D5Cl2 = {
+  name: 'C6D5Cl (t)-1',
+  value: 129.26,
+  label: 'C6D5Cl',
+};
+
+const cC6D5Cl3 = {
+  name: 'C6D5Cl (t)-2',
+  value: 128.25,
+  label: 'C6D5Cl',
+};
+
+const cC6D5Cl4 = {
+  name: 'C6D5Cl (t)-3',
+  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)',
 };