jcampconverter 9.0.5 → 9.0.7
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/lib/postProcessingNMR.d.ts.map +1 -1
- package/lib/postProcessingNMR.js +7 -6
- package/lib/postProcessingNMR.js.map +1 -1
- package/lib-esm/postProcessingNMR.d.ts.map +1 -1
- package/lib-esm/postProcessingNMR.js +7 -6
- package/lib-esm/postProcessingNMR.js.map +1 -1
- package/package.json +1 -1
- package/src/postProcessingNMR.js +10 -6
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"postProcessingNMR.d.ts","sourceRoot":"","sources":["../src/postProcessingNMR.js"],"names":[],"mappings":"AAEA,
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1
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{"version":3,"file":"postProcessingNMR.d.ts","sourceRoot":"","sources":["../src/postProcessingNMR.js"],"names":[],"mappings":"AAEA,kEAgGC"}
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package/lib/postProcessingNMR.js
CHANGED
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@@ -31,7 +31,7 @@ function postProcessingNMR(entriesFlat) {
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}
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}
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}
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-
if (shiftOffsetVal) {
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if (shiftOffsetVal && spectrum.xUnits.toLowerCase().includes('ppm')) {
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let shift = spectrum.firstX - shiftOffsetVal;
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spectrum.firstX = spectrum.firstX - shift;
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spectrum.lastX = spectrum.lastX - shift;
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@@ -44,23 +44,24 @@ function postProcessingNMR(entriesFlat) {
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for (let i = 0; i < entry.ntuples.nucleus.length; i++) {
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let symbol = entry.ntuples.symbol[i];
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let nucleus = entry.ntuples.nucleus[i];
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if (symbol.
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if (symbol
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if (symbol.match(/^[F|T]/) && !nucleus) {
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if (symbol.match(/[F|T]1/)) {
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// if F1 is defined we will use F2
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if (entry.tmp.$NUC2) {
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entry.ntuples.nucleus[i] = entry.tmp.$NUC2;
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}
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else {
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-
let f2index = entry.ntuples.symbol.indexOf('
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let f2index = entry.ntuples.symbol.indexOf(symbol.replace(/^([F|T]).*/, '$12'));
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if (f2index && entry.ntuples.nucleus[f2index]) {
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entry.ntuples.nucleus[i] = entry.ntuples.nucleus[f2index];
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}
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}
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}
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if (symbol
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if (symbol.match(/[F|T]2/)) {
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entry.ntuples.nucleus[i] = entry.tmp.$NUC1;
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}
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}
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-
if (symbol
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if (symbol.match(/[F|T]2/)) {
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entry.yType = entry.ntuples.nucleus[0];
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}
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}
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"postProcessingNMR.js","sourceRoot":"","sources":["../src/postProcessingNMR.js"],"names":[],"mappings":";;AAAA,2DAAuD;AAEvD,SAAwB,iBAAiB,CAAC,WAAW;IACnD,yBAAyB;IAEzB,KAAK,IAAI,KAAK,IAAI,WAAW,EAAE;QAC7B,IAAI,gBAAgB,GAAG,CAAC,CAAC;QACzB,IAAI,cAAc,GAAG,CAAC,CAAC;QACvB,KAAK,IAAI,QAAQ,IAAI,KAAK,CAAC,OAAO,EAAE;YAClC,IAAI,KAAK,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,EAAE;gBACzC,IAAI,CAAC,gBAAgB,IAAI,QAAQ,CAAC,gBAAgB,EAAE;oBAClD,gBAAgB,GAAG,QAAQ,CAAC,gBAAgB,CAAC;iBAC9C;gBACD,IAAI,CAAC,cAAc,IAAI,QAAQ,CAAC,cAAc,EAAE;oBAC9C,cAAc,GAAG,QAAQ,CAAC,cAAc,CAAC;iBAC1C;aACF;iBAAM;gBACL,gBAAgB,GAAG,QAAQ,CAAC,gBAAgB,CAAC;gBAC7C,cAAc,GAAG,QAAQ,CAAC,cAAc,CAAC;aAC1C;YAED,IAAI,gBAAgB,EAAE;gBACpB,IAAI,QAAQ,CAAC,MAAM,IAAI,QAAQ,CAAC,MAAM,CAAC,WAAW,EAAE,CAAC,QAAQ,CAAC,IAAI,CAAC,EAAE;oBACnE,QAAQ,CAAC,MAAM,GAAG,KAAK,CAAC;oBACxB,QAAQ,CAAC,OAAO,GAAG,QAAQ,CAAC,OAAO,GAAG,gBAAgB,CAAC;oBACvD,QAAQ,CAAC,MAAM,GAAG,QAAQ,CAAC,MAAM,GAAG,gBAAgB,CAAC;oBACrD,QAAQ,CAAC,KAAK,GAAG,QAAQ,CAAC,KAAK,GAAG,gBAAgB,CAAC;oBACnD,QAAQ,CAAC,MAAM,GAAG,QAAQ,CAAC,MAAM,GAAG,gBAAgB,CAAC;oBACrD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;wBAC/C,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,gBAAgB,CAAC;qBACxC;iBACF;aACF;YACD,IAAI,cAAc,EAAE;
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{"version":3,"file":"postProcessingNMR.js","sourceRoot":"","sources":["../src/postProcessingNMR.js"],"names":[],"mappings":";;AAAA,2DAAuD;AAEvD,SAAwB,iBAAiB,CAAC,WAAW;IACnD,yBAAyB;IAEzB,KAAK,IAAI,KAAK,IAAI,WAAW,EAAE;QAC7B,IAAI,gBAAgB,GAAG,CAAC,CAAC;QACzB,IAAI,cAAc,GAAG,CAAC,CAAC;QACvB,KAAK,IAAI,QAAQ,IAAI,KAAK,CAAC,OAAO,EAAE;YAClC,IAAI,KAAK,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,EAAE;gBACzC,IAAI,CAAC,gBAAgB,IAAI,QAAQ,CAAC,gBAAgB,EAAE;oBAClD,gBAAgB,GAAG,QAAQ,CAAC,gBAAgB,CAAC;iBAC9C;gBACD,IAAI,CAAC,cAAc,IAAI,QAAQ,CAAC,cAAc,EAAE;oBAC9C,cAAc,GAAG,QAAQ,CAAC,cAAc,CAAC;iBAC1C;aACF;iBAAM;gBACL,gBAAgB,GAAG,QAAQ,CAAC,gBAAgB,CAAC;gBAC7C,cAAc,GAAG,QAAQ,CAAC,cAAc,CAAC;aAC1C;YAED,IAAI,gBAAgB,EAAE;gBACpB,IAAI,QAAQ,CAAC,MAAM,IAAI,QAAQ,CAAC,MAAM,CAAC,WAAW,EAAE,CAAC,QAAQ,CAAC,IAAI,CAAC,EAAE;oBACnE,QAAQ,CAAC,MAAM,GAAG,KAAK,CAAC;oBACxB,QAAQ,CAAC,OAAO,GAAG,QAAQ,CAAC,OAAO,GAAG,gBAAgB,CAAC;oBACvD,QAAQ,CAAC,MAAM,GAAG,QAAQ,CAAC,MAAM,GAAG,gBAAgB,CAAC;oBACrD,QAAQ,CAAC,KAAK,GAAG,QAAQ,CAAC,KAAK,GAAG,gBAAgB,CAAC;oBACnD,QAAQ,CAAC,MAAM,GAAG,QAAQ,CAAC,MAAM,GAAG,gBAAgB,CAAC;oBACrD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;wBAC/C,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,gBAAgB,CAAC;qBACxC;iBACF;aACF;YACD,IAAI,cAAc,IAAI,QAAQ,CAAC,MAAM,CAAC,WAAW,EAAE,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;gBACnE,IAAI,KAAK,GAAG,QAAQ,CAAC,MAAM,GAAG,cAAc,CAAC;gBAC7C,QAAQ,CAAC,MAAM,GAAG,QAAQ,CAAC,MAAM,GAAG,KAAK,CAAC;gBAC1C,QAAQ,CAAC,KAAK,GAAG,QAAQ,CAAC,KAAK,GAAG,KAAK,CAAC;gBACxC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;oBAC/C,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,KAAK,CAAC;iBAC7B;aACF;YAED,gDAAgD;YAChD,IAAI,KAAK,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,EAAE;gBAClE,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;oBACrD,IAAI,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;oBACrC,IAAI,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC;oBACvC,IAAI,MAAM,CAAC,KAAK,CAAC,QAAQ,CAAC,IAAI,CAAC,OAAO,EAAE;wBACtC,IAAI,MAAM,CAAC,KAAK,CAAC,QAAQ,CAAC,EAAE;4BAC1B,kCAAkC;4BAClC,IAAI,KAAK,CAAC,GAAG,CAAC,KAAK,EAAE;gCACnB,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,GAAG,CAAC,KAAK,CAAC;6BAC5C;iCAAM;gCACL,IAAI,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAAC,OAAO,CACxC,MAAM,CAAC,OAAO,CAAC,YAAY,EAAE,KAAK,CAAC,CACpC,CAAC;gCACF,IAAI,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,OAAO,CAAC,EAAE;oCAC7C,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC;iCAC3D;6BACF;yBACF;wBACD,IAAI,MAAM,CAAC,KAAK,CAAC,QAAQ,CAAC,EAAE;4BAC1B,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,GAAG,CAAC,KAAK,CAAC;yBAC5C;qBACF;oBACD,IAAI,MAAM,CAAC,KAAK,CAAC,QAAQ,CAAC,EAAE;wBAC1B,KAAK,CAAC,KAAK,GAAG,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC;qBACxC;iBACF;aACF;YAED,IACE,gBAAgB;gBAChB,KAAK,CAAC,OAAO;gBACb,KAAK,CAAC,OAAO,CAAC,MAAM;gBACpB,KAAK,CAAC,OAAO,CAAC,OAAO,EACrB;gBACA,IAAI,IAAI,GAAG,EAAE,CAAC;gBACd,IAAI,eAAe,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAAC,OAAO,CAAC,QAAQ,CAAC,UAAU,CAAC,CAAC;gBACxE,IAAI,KAAK,CAAC,OAAO,CAAC,KAAK,IAAI,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC,eAAe,CAAC,EAAE;oBAC/D,IAAI,GAAG,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC,eAAe,CAAC,CAAC;iBAC7C;gBACD,IAAI,IAAI,KAAK,KAAK,EAAE;oBAClB,IAAI,eAAe,KAAK,CAAC,EAAE;wBACzB,MAAM,KAAK,CAAC,oCAAoC,CAAC,CAAC;qBACnD;oBAED,IAAI,MAAM,GAAG,sCAAiB,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC;oBACzD,IAAI,MAAM,GAAG,sCAAiB,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC;oBACzD,IAAI,CAAC,MAAM,IAAI,CAAC,MAAM,EAAE;wBACtB,MAAM,KAAK,CAAC,kDAAkD,CAAC,CAAC;qBACjE;oBACD,IAAI,KAAK,GAAG,CAAC,MAAM,GAAG,MAAM,CAAC,GAAG,gBAAgB,CAAC;oBACjD,QAAQ,CAAC,SAAS,IAAI,KAAK,CAAC;iBAC7B;aACF;SACF;KACF;AACH,CAAC;AAhGD,oCAgGC"}
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{"version":3,"file":"postProcessingNMR.d.ts","sourceRoot":"","sources":["../src/postProcessingNMR.js"],"names":[],"mappings":"AAEA,
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{"version":3,"file":"postProcessingNMR.d.ts","sourceRoot":"","sources":["../src/postProcessingNMR.js"],"names":[],"mappings":"AAEA,kEAgGC"}
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@@ -29,7 +29,7 @@ export default function postProcessingNMR(entriesFlat) {
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}
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if (shiftOffsetVal) {
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if (shiftOffsetVal && spectrum.xUnits.toLowerCase().includes('ppm')) {
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let shift = spectrum.firstX - shiftOffsetVal;
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spectrum.firstX = spectrum.firstX - shift;
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spectrum.lastX = spectrum.lastX - shift;
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for (let i = 0; i < entry.ntuples.nucleus.length; i++) {
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if (symbol.match(/^[F|T]/) && !nucleus) {
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if (symbol.match(/[F|T]1/)) {
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let f2index = entry.ntuples.symbol.indexOf('
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let f2index = entry.ntuples.symbol.indexOf(symbol.replace(/^([F|T]).*/, '$12'));
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if (f2index && entry.ntuples.nucleus[f2index]) {
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entry.ntuples.nucleus[i] = entry.ntuples.nucleus[f2index];
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if (symbol
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if (symbol.match(/[F|T]2/)) {
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entry.ntuples.nucleus[i] = entry.tmp.$NUC1;
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}
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if (symbol
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if (symbol.match(/[F|T]2/)) {
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entry.yType = entry.ntuples.nucleus[0];
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}
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{"version":3,"file":"postProcessingNMR.js","sourceRoot":"","sources":["../src/postProcessingNMR.js"],"names":[],"mappings":"AAAA,OAAO,EAAE,iBAAiB,EAAE,MAAM,oBAAoB,CAAC;AAEvD,MAAM,CAAC,OAAO,UAAU,iBAAiB,CAAC,WAAW;IACnD,yBAAyB;IAEzB,KAAK,IAAI,KAAK,IAAI,WAAW,EAAE;QAC7B,IAAI,gBAAgB,GAAG,CAAC,CAAC;QACzB,IAAI,cAAc,GAAG,CAAC,CAAC;QACvB,KAAK,IAAI,QAAQ,IAAI,KAAK,CAAC,OAAO,EAAE;YAClC,IAAI,KAAK,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,EAAE;gBACzC,IAAI,CAAC,gBAAgB,IAAI,QAAQ,CAAC,gBAAgB,EAAE;oBAClD,gBAAgB,GAAG,QAAQ,CAAC,gBAAgB,CAAC;iBAC9C;gBACD,IAAI,CAAC,cAAc,IAAI,QAAQ,CAAC,cAAc,EAAE;oBAC9C,cAAc,GAAG,QAAQ,CAAC,cAAc,CAAC;iBAC1C;aACF;iBAAM;gBACL,gBAAgB,GAAG,QAAQ,CAAC,gBAAgB,CAAC;gBAC7C,cAAc,GAAG,QAAQ,CAAC,cAAc,CAAC;aAC1C;YAED,IAAI,gBAAgB,EAAE;gBACpB,IAAI,QAAQ,CAAC,MAAM,IAAI,QAAQ,CAAC,MAAM,CAAC,WAAW,EAAE,CAAC,QAAQ,CAAC,IAAI,CAAC,EAAE;oBACnE,QAAQ,CAAC,MAAM,GAAG,KAAK,CAAC;oBACxB,QAAQ,CAAC,OAAO,GAAG,QAAQ,CAAC,OAAO,GAAG,gBAAgB,CAAC;oBACvD,QAAQ,CAAC,MAAM,GAAG,QAAQ,CAAC,MAAM,GAAG,gBAAgB,CAAC;oBACrD,QAAQ,CAAC,KAAK,GAAG,QAAQ,CAAC,KAAK,GAAG,gBAAgB,CAAC;oBACnD,QAAQ,CAAC,MAAM,GAAG,QAAQ,CAAC,MAAM,GAAG,gBAAgB,CAAC;oBACrD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;wBAC/C,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,gBAAgB,CAAC;qBACxC;iBACF;aACF;YACD,IAAI,cAAc,EAAE;
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+
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|
package/package.json
CHANGED
package/src/postProcessingNMR.js
CHANGED
|
@@ -31,7 +31,7 @@ export default function postProcessingNMR(entriesFlat) {
|
|
|
31
31
|
}
|
|
32
32
|
}
|
|
33
33
|
}
|
|
34
|
-
if (shiftOffsetVal) {
|
|
34
|
+
if (shiftOffsetVal && spectrum.xUnits.toLowerCase().includes('ppm')) {
|
|
35
35
|
let shift = spectrum.firstX - shiftOffsetVal;
|
|
36
36
|
spectrum.firstX = spectrum.firstX - shift;
|
|
37
37
|
spectrum.lastX = spectrum.lastX - shift;
|
|
@@ -45,21 +45,25 @@ export default function postProcessingNMR(entriesFlat) {
|
|
|
45
45
|
for (let i = 0; i < entry.ntuples.nucleus.length; i++) {
|
|
46
46
|
let symbol = entry.ntuples.symbol[i];
|
|
47
47
|
let nucleus = entry.ntuples.nucleus[i];
|
|
48
|
-
if (symbol.
|
|
49
|
-
if (symbol
|
|
48
|
+
if (symbol.match(/^[F|T]/) && !nucleus) {
|
|
49
|
+
if (symbol.match(/[F|T]1/)) {
|
|
50
50
|
// if F1 is defined we will use F2
|
|
51
51
|
if (entry.tmp.$NUC2) {
|
|
52
52
|
entry.ntuples.nucleus[i] = entry.tmp.$NUC2;
|
|
53
53
|
} else {
|
|
54
|
-
let f2index = entry.ntuples.symbol.indexOf(
|
|
54
|
+
let f2index = entry.ntuples.symbol.indexOf(
|
|
55
|
+
symbol.replace(/^([F|T]).*/, '$12'),
|
|
56
|
+
);
|
|
55
57
|
if (f2index && entry.ntuples.nucleus[f2index]) {
|
|
56
58
|
entry.ntuples.nucleus[i] = entry.ntuples.nucleus[f2index];
|
|
57
59
|
}
|
|
58
60
|
}
|
|
59
61
|
}
|
|
60
|
-
if (symbol
|
|
62
|
+
if (symbol.match(/[F|T]2/)) {
|
|
63
|
+
entry.ntuples.nucleus[i] = entry.tmp.$NUC1;
|
|
64
|
+
}
|
|
61
65
|
}
|
|
62
|
-
if (symbol
|
|
66
|
+
if (symbol.match(/[F|T]2/)) {
|
|
63
67
|
entry.yType = entry.ntuples.nucleus[0];
|
|
64
68
|
}
|
|
65
69
|
}
|