nmr-processing 8.1.0 → 8.3.1
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/README.md +23 -3
- package/lib/apodization/apodization.d.ts +22 -0
- package/lib/apodization/apodization.js +18 -0
- package/lib/apodization/apodization.js.map +1 -0
- package/lib/apodization/applyWindow.d.ts +28 -0
- package/lib/apodization/applyWindow.js +20 -0
- package/lib/apodization/applyWindow.js.map +1 -0
- package/lib/apodization/compose.d.ts +23 -0
- package/lib/apodization/compose.js +25 -0
- package/lib/apodization/compose.js.map +1 -0
- package/lib/apodization/getFunction.d.ts +2 -0
- package/lib/apodization/getFunction.js +18 -0
- package/lib/apodization/getFunction.js.map +1 -0
- package/lib/apodization/shapes/WindowFunctions.d.ts +12 -0
- package/lib/apodization/shapes/WindowFunctions.js +3 -0
- package/lib/apodization/shapes/WindowFunctions.js.map +1 -0
- package/lib/apodization/shapes/exponential.d.ts +11 -0
- package/lib/apodization/shapes/exponential.js +10 -0
- package/lib/apodization/shapes/exponential.js.map +1 -0
- package/lib/apodization/shapes/lorentzToGauss.d.ts +26 -0
- package/lib/apodization/shapes/lorentzToGauss.js +15 -0
- package/lib/apodization/shapes/lorentzToGauss.js.map +1 -0
- package/lib/apodization/utils/getData.d.ts +4 -0
- package/lib/apodization/utils/getData.js +21 -0
- package/lib/apodization/utils/getData.js.map +1 -0
- package/lib/assignment/utils/buildAssignments.d.ts +2 -2
- package/lib/assignment/utils/exploreTreeRec.js +1 -1
- package/lib/assignment/utils/exploreTreeRec.js.map +1 -1
- package/lib/assignment/utils/getAssignment/checkIDs.d.ts +1 -1
- package/lib/assignment/utils/getAssignment/checkIDs.js.map +1 -1
- package/lib/databases/DatabaseNMREntry.d.ts +2 -0
- package/lib/index.d.ts +3 -0
- package/lib/index.js +3 -0
- package/lib/index.js.map +1 -1
- package/lib/peaks/peaksToRanges.d.ts +16 -0
- package/lib/peaks/peaksToRanges.js +3 -2
- package/lib/peaks/peaksToRanges.js.map +1 -1
- package/lib/peaks/solventSuppression.d.ts +4 -1
- package/lib/peaks/solventSuppression.js +43 -32
- package/lib/peaks/solventSuppression.js.map +1 -1
- package/lib/peaks/util/jAnalyzer.js +26 -31
- package/lib/peaks/util/jAnalyzer.js.map +1 -1
- package/lib/peaks/util/peakOptimizer.js +12 -16
- package/lib/peaks/util/peakOptimizer.js.map +1 -1
- package/lib/prediction/predictAllSpectra.js +7 -9
- package/lib/prediction/predictAllSpectra.js.map +1 -1
- package/lib/prediction/predictCarbon.js +1 -1
- package/lib/prediction/predictCarbon.js.map +1 -1
- package/lib/prediction/utils/queryByHOSE.js +1 -1
- package/lib/prediction/utils/queryByHOSE.js.map +1 -1
- package/lib/ranges/markSolventSignal.d.ts +3 -0
- package/lib/ranges/markSolventSignal.js +107 -0
- package/lib/ranges/markSolventSignal.js.map +1 -0
- package/lib/ranges/rangesToACS.js +8 -4
- package/lib/ranges/rangesToACS.js.map +1 -1
- package/lib/signals/signalsJoin.js +4 -3
- package/lib/signals/signalsJoin.js.map +1 -1
- package/lib/signals/simulation/getPauliMatrix.js.map +1 -1
- package/lib/signals/simulation/splitSpinSystem.js +11 -13
- package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
- package/lib/utilities/rangeFromSignal.d.ts +9 -5
- package/lib/utilities/rangeFromSignal.js +7 -7
- package/lib/utilities/rangeFromSignal.js.map +1 -1
- package/lib/utilities/resurrectRange.js +4 -7
- package/lib/utilities/resurrectRange.js.map +1 -1
- package/lib/xyz/util/formatZone.d.ts +3 -0
- package/lib/xyz/util/formatZone.js +38 -0
- package/lib/xyz/util/formatZone.js.map +1 -0
- package/lib/xyz/xyzAutoZonesPicking.d.ts +1 -2
- package/lib/xyz/xyzAutoZonesPicking.js +2 -34
- package/lib/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib/xyz/xyzJResAnalyzer.d.ts +6 -1
- package/lib/xyz/xyzJResAnalyzer.js +9 -8
- package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
- package/lib-esm/apodization/apodization.js +14 -0
- package/lib-esm/apodization/apodization.js.map +1 -0
- package/lib-esm/apodization/applyWindow.js +16 -0
- package/lib-esm/apodization/applyWindow.js.map +1 -0
- package/lib-esm/apodization/compose.js +21 -0
- package/lib-esm/apodization/compose.js.map +1 -0
- package/lib-esm/apodization/getFunction.js +14 -0
- package/lib-esm/apodization/getFunction.js.map +1 -0
- package/lib-esm/apodization/shapes/WindowFunctions.js +2 -0
- package/lib-esm/apodization/shapes/WindowFunctions.js.map +1 -0
- package/lib-esm/apodization/shapes/exponential.js +6 -0
- package/lib-esm/apodization/shapes/exponential.js.map +1 -0
- package/lib-esm/apodization/shapes/lorentzToGauss.js +11 -0
- package/lib-esm/apodization/shapes/lorentzToGauss.js.map +1 -0
- package/lib-esm/apodization/utils/getData.js +17 -0
- package/lib-esm/apodization/utils/getData.js.map +1 -0
- package/lib-esm/assignment/utils/buildAssignments.js +3 -3
- package/lib-esm/assignment/utils/exploreTreeRec.js +1 -1
- package/lib-esm/assignment/utils/exploreTreeRec.js.map +1 -1
- package/lib-esm/assignment/utils/getAssignment/buildAssignments.js +3 -3
- package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map +1 -1
- package/lib-esm/index.js +3 -0
- package/lib-esm/index.js.map +1 -1
- package/lib-esm/peaks/peaksToRanges.js +2 -2
- package/lib-esm/peaks/peaksToRanges.js.map +1 -1
- package/lib-esm/peaks/solventSuppression.js +41 -27
- package/lib-esm/peaks/solventSuppression.js.map +1 -1
- package/lib-esm/peaks/util/jAnalyzer.js +26 -31
- package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
- package/lib-esm/peaks/util/peakOptimizer.js +12 -16
- package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
- package/lib-esm/prediction/predictAllSpectra.js +7 -9
- package/lib-esm/prediction/predictAllSpectra.js.map +1 -1
- package/lib-esm/prediction/predictCarbon.js +1 -1
- package/lib-esm/prediction/predictCarbon.js.map +1 -1
- package/lib-esm/prediction/utils/queryByHOSE.js +1 -1
- package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
- package/lib-esm/ranges/markSolventSignal.js +100 -0
- package/lib-esm/ranges/markSolventSignal.js.map +1 -0
- package/lib-esm/ranges/rangesToACS.js +8 -4
- package/lib-esm/ranges/rangesToACS.js.map +1 -1
- package/lib-esm/signals/signalsJoin.js +4 -3
- package/lib-esm/signals/signalsJoin.js.map +1 -1
- package/lib-esm/signals/simulation/getPauliMatrix.js.map +1 -1
- package/lib-esm/signals/simulation/splitSpinSystem.js +11 -13
- package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
- package/lib-esm/utilities/rangeFromSignal.js +7 -7
- package/lib-esm/utilities/rangeFromSignal.js.map +1 -1
- package/lib-esm/utilities/resurrectRange.js +4 -7
- package/lib-esm/utilities/resurrectRange.js.map +1 -1
- package/lib-esm/xyz/util/formatZone.js +34 -0
- package/lib-esm/xyz/util/formatZone.js.map +1 -0
- package/lib-esm/xyz/xyzAutoZonesPicking.js +1 -33
- package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib-esm/xyz/xyzJResAnalyzer.js +9 -8
- package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
- package/package.json +14 -14
- package/src/apodization/apodization.ts +34 -0
- package/src/apodization/applyWindow.ts +51 -0
- package/src/apodization/compose.ts +47 -0
- package/src/apodization/getFunction.ts +15 -0
- package/src/apodization/shapes/WindowFunctions.ts +14 -0
- package/src/apodization/shapes/exponential.ts +16 -0
- package/src/apodization/shapes/lorentzToGauss.ts +41 -0
- package/src/apodization/utils/getData.ts +15 -0
- package/src/assignment/utils/buildAssignments.ts +4 -4
- package/src/assignment/utils/exploreTreeRec.ts +1 -1
- package/src/assignment/utils/getAssignment/buildAssignments.ts +3 -3
- package/src/assignment/utils/getAssignment/checkIDs.ts +1 -1
- package/src/databases/DatabaseNMREntry.ts +3 -0
- package/src/index.ts +5 -0
- package/src/peaks/peaksToRanges.ts +2 -2
- package/src/peaks/solventSuppression.ts +68 -40
- package/src/peaks/util/jAnalyzer.ts +26 -30
- package/src/peaks/util/peakOptimizer.ts +11 -15
- package/src/prediction/predictAllSpectra.ts +6 -8
- package/src/prediction/predictCarbon.ts +1 -1
- package/src/prediction/utils/queryByHOSE.ts +1 -1
- package/src/ranges/markSolventSignal.ts +121 -0
- package/src/ranges/rangesToACS.ts +9 -10
- package/src/signals/signalsJoin.ts +5 -7
- package/src/signals/simulation/getPauliMatrix.ts +1 -1
- package/src/signals/simulation/splitSpinSystem.ts +10 -12
- package/src/utilities/rangeFromSignal.ts +19 -11
- package/src/utilities/resurrectRange.ts +4 -7
- package/src/xyz/util/formatZone.ts +36 -0
- package/src/xyz/xyzAutoZonesPicking.ts +1 -35
- package/src/xyz/xyzJResAnalyzer.ts +14 -7
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@@ -8,11 +8,12 @@ let maxErrorIter1 = 2.5; // Hz
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let maxErrorIter2 = 1; // Hz
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let jAxisKeys = { jAxis: 'x', intensity: 'intensity' };
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function checkSignalForCompilePattern(signal) {
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if (!signal
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if (!('symRank' in signal)) {
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throw new Error('Internal error, symRank was not calculated');
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}
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if (!signal
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if (!('mask' in signal)) {
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throw new Error('Internal Error, mask was not added');
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}
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}
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export default {
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/**
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@@ -52,10 +53,8 @@ export default {
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if (peaks.length === 1 && n === 0) {
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validPattern = true;
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}
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else {
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continue;
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}
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else if (peaks.length <= 1) {
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continue;
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}
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// 1.3 Establish a range for the Heights Hi [peaks.intensity*0.85,peaks.intensity*1.15];
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let ranges = getRanges(peaks);
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}
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currentIndex[i] = 0;
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}
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return { values: ranges, currentIndex
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return { values: ranges, currentIndex, active: 0 };
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}
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/**
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* Performs a symmetrization of the signal by using different aproximations to the center.
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if (Math.abs(diffL - diffR) < maxError) {
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avg = Math.min(peaks[left].intensity, peaks[right].intensity);
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avgWidth = Math.min(peaks[left].width, peaks[right].width);
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peaks[left].intensity =
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peaks[
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peaks[left].intensity = avg;
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peaks[right].intensity = avg;
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peaks[left].width = avgWidth;
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peaks[right].width = avgWidth;
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middle = [
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middle[0] + (peaks[right].x + peaks[left].x) / 2,
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middle[1] + 1,
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];
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}
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mask[right] = false;
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left--;
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}
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else {
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}
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mask[left] = false;
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right++;
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}
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mask[left] = false;
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right++;
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}
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}
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}
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symFactor /= weight;
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}
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symFactor = 1;
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}
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symFactor = 1;
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}
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let newSumHeights = 0;
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for (const peak of peaks) {
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if (symFactor > 0.8 && symFactor < 0.97 && iteration < 2) {
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return symmetrize(newSignal, maxErrorIter2, 2, key);
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}
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else if (peaks.length > 1) {
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// Center the given pattern at cs and symmetrize x
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peaks[peaks.length - 1 - i].x = cs - dxi;
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}
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for (let i = Math.ceil(peaks.length / 2) - 1; i >= 0; i--) {
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dxi = (peaks[i].x - peaks[peaks.length - 1 - i].x) / 2.0;
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peaks[i].x = cs + dxi;
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peaks[peaks.length - 1 - i].x = cs - dxi;
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}
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}
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newSignal.symRank = symFactor;
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let index = signal.mask2.length - 1;
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for (let i = peaks.length - 1; i >= 0; i--) {
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peaks[i].intensity *= norm;
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while (index >= 0 && !signal.mask2[index]) {
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if (peaks[i].intensity < 0.75) {
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area = getArea(peaks[i]);
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sum += area;
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1
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CZ,IAAI,EAAE,GAAG,CAAC,CAAC;IACX,IAAI,IAAI,CAAC;IACT,IAAI,IAAI,CAAC,MAAM,GAAG,CAAC,EAAE;QACnB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACrC,IAAI,IAAI,CAAC,CAAC,CAAC,EAAE;gBACX,IAAI,GAAG,OAAO,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC;gBACzB,GAAG,IAAI,IAAI,CAAC;gBACZ,EAAE,IAAI,IAAI,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;aACzB;SACF;KACF;SAAM;QACL,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;YACtB,IAAI,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;YACrB,GAAG,IAAI,IAAI,CAAC;YACZ,EAAE,IAAI,IAAI,GAAG,IAAI,CAAC,CAAC,CAAC;SACrB;KACF;IACD,OAAO,EAAE,GAAG,GAAG,CAAC;AAClB,CAAC;AAED;;;;;GAKG;AACH,SAAS,OAAO,CAAC,IAAkB;IACjC,OAAO,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,SAAS,GAAG,IAAI,CAAC,KAAK,GAAG,IAAI,CAAC,CAAC,CAAC,gBAAgB;AACvE,CAAC"}
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@@ -115,7 +115,7 @@ function completeMissingIfNeeded(output, properties, thisSignal, thisProp) {
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|
115
115
|
}
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|
116
116
|
}
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117
117
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}
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|
118
|
-
if (diagX
|
|
118
|
+
if (!diagX) {
|
|
119
119
|
newSignal = {
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|
120
120
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x: {
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|
121
121
|
delta: thisSignal.y.delta,
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@@ -135,7 +135,7 @@ function completeMissingIfNeeded(output, properties, thisSignal, thisProp) {
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|
135
135
|
properties.push(tmpProp);
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|
136
136
|
addedPeaks++;
|
|
137
137
|
}
|
|
138
|
-
if (diagY
|
|
138
|
+
if (!diagY) {
|
|
139
139
|
newSignal = {
|
|
140
140
|
x: {
|
|
141
141
|
delta: thisSignal.y.delta,
|
|
@@ -174,15 +174,13 @@ function checkCrossPeaks(output, properties, signal, updateProperties) {
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|
174
174
|
crossPeaksX.push(i);
|
|
175
175
|
shift += cross.x.delta;
|
|
176
176
|
}
|
|
177
|
-
else {
|
|
178
|
-
|
|
179
|
-
|
|
180
|
-
|
|
181
|
-
properties[i][1]++;
|
|
182
|
-
}
|
|
183
|
-
crossPeaksY.push(i);
|
|
184
|
-
shift += cross.y.delta;
|
|
177
|
+
else if (Math.abs(cross.y.delta - signal.y.delta) < diagonalError) {
|
|
178
|
+
hits++;
|
|
179
|
+
if (updateProperties) {
|
|
180
|
+
properties[i][1]++;
|
|
185
181
|
}
|
|
182
|
+
crossPeaksY.push(i);
|
|
183
|
+
shift += cross.y.delta;
|
|
186
184
|
}
|
|
187
185
|
}
|
|
188
186
|
}
|
|
@@ -245,13 +243,11 @@ function initializeProperties(signals) {
|
|
|
245
243
|
signals[i].x.delta = shift;
|
|
246
244
|
signals[i].y.delta = shift;
|
|
247
245
|
}
|
|
246
|
+
else if (signals[i].x.delta - signals[i].y.delta > 0) {
|
|
247
|
+
signalsProperties[i][0] = 1;
|
|
248
|
+
}
|
|
248
249
|
else {
|
|
249
|
-
|
|
250
|
-
signalsProperties[i][0] = 1;
|
|
251
|
-
}
|
|
252
|
-
else {
|
|
253
|
-
signalsProperties[i][0] = -1;
|
|
254
|
-
}
|
|
250
|
+
signalsProperties[i][0] = -1;
|
|
255
251
|
}
|
|
256
252
|
}
|
|
257
253
|
return signalsProperties;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"peakOptimizer.js","sourceRoot":"","sources":["../../../src/peaks/util/peakOptimizer.ts"],"names":[],"mappings":"AAIA,IAAI,aAAa,GAAG,IAAI,CAAC;AACzB,IAAI,SAAS,GAAG,IAAI,CAAC;AAErB,MAAM,UAAU,KAAK,CAAC,KAAe,EAAE,SAAiB;IACtD,IAAI,GAAG,GAAG,MAAM,CAAC,iBAAiB,CAAC;IACnC,iCAAiC;IACjC,KAAK,IAAI,CAAC,GAAG,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,IAAI,IAAI,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,GAAG,EAAE;YAC9B,GAAG,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC5B;KACF;IACD,GAAG,IAAI,SAAS,CAAC;IACjB,KAAK,IAAI,CAAC,GAAG,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,IAAI,IAAI,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,GAAG,EAAE;YAC9B,KAAK,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;SACpB;KACF;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED,MAAM,UAAU,eAAe,CAAC,OAAsB;IACpD,IAAI,UAAU,GAAG,oBAAoB,CAAC,OAAO,CAAC,CAAC;IAC/C,IAAI,MAAM,GAAG,OAAO,CAAC,KAAK,EAAE,CAAC;IAE7B,sDAAsD;IACtD,IAAI,IAAI,CAAC;IACT,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3C,IAAI,MAAM,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QACvB,IAAI,MAAM,CAAC,KAAK,IAAI,MAAM,CAAC,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE;YAC3C,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC;SACpB;QACD,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;YAC1B,IAAI,KAAK,GAAG,KAAK,CAAC,MAAM,EAAE,UAAU,EAAE,MAAM,EAAE,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC;YACxD,IAAI,KAAK,IAAI,CAAC,EAAE;gBACd,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC;gBACtB,UAAU,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC;aAC3B;SACF;KACF;IACD,4DAA4D;IAC5D,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3C,IAAI,MAAM,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QACvB,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;YAC1B,IAAI,GAAG,eAAe,CAAC,MAAM,EAAE,UAAU,EAAE,MAAM,EAAE,IAAI,CAAC,CAAC;YACzD,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,IAAI,CAAC;YACzB,sDAAsD;SACvD;KACF;IAED,kFAAkF;IAClF,wFAAwF;IACxF,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3C,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,EAAE;YAClD,KAAK,EAAE,CAAC;YACR,KAAK,IAAI,uBAAuB,CAC9B,MAAM,EACN,UAAU,EACV,MAAM,CAAC,CAAC,CAAC,EACT,UAAU,CAAC,CAAC,CAAC,CACd,CAAC;SACH;QACD,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;YACnD,KAAK,EAAE,CAAC;SACT;KACF;IAED,IAAI,QAAQ,GAAG,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC;IAChC,KAAK,EAAE,CAAC;IACR,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3C,IACE,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YAChD,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,EAChD;YACA,QAAQ,CAAC,KAAK,EAAE,CAAC,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;SAC/B;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,2DAA2D;AAC3D,oCAAoC;AACpC,kDAAkD;AAClD,+BAA+B;AAC/B,iBAAiB;AACjB,8CAA8C;AAC9C,QAAQ;AACR,MAAM;AACN,IAAI;AAEJ,SAAS,uBAAuB,CAC9B,MAAqB,EACrB,UAAsB,EACtB,UAAuB,EACvB,QAAkB;IAElB,qBAAqB;IACrB,IAAI,KAAK,GAAG,KAAK,CAAC,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC;IACtE,IAAI,UAAU,GAAG,CAAC,CAAC;IACnB,IAAI,SAAc,CAAC;IACnB,IAAI,OAAO,GAAG,IAAI,CAAC;IACnB,IAAI,KAAK,GAAG,CAAC,EAAE;QACb,iEAAiE;QACjE,SAAS,GAAG;YACV,CAAC,EAAE;gBACD,OAAO,EAAE,UAAU,CAAC,CAAC,CAAC,OAAO;gBAC7B,UAAU,EAAE,UAAU,CAAC,CAAC,CAAC,UAAU;gBACnC,KAAK,EAAE,UAAU,CAAC,CAAC,CAAC,KAAK;aAC1B;YACD,CAAC,EAAE;gBACD,OAAO,EAAE,UAAU,CAAC,CAAC,CAAC,OAAO;gBAC7B,UAAU,EAAE,UAAU,CAAC,CAAC,CAAC,UAAU;gBACnC,KAAK,EAAE,UAAU,CAAC,CAAC,CAAC,KAAK;aAC1B;YACD,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,UAAU,CAAC,CAAC,CAAC,KAAK,EAAE,CAAC,EAAE,UAAU,CAAC,CAAC,CAAC,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC;SAChE,CAAC;QACF,MAAM,CAAC,IAAI,CAAC,SAAS,CAAC,CAAC;QACvB,OAAO,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,EAAE,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC;QACtC,UAAU,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;QACzB,UAAU,EAAE,CAAC;KACd;IACD,2BAA2B;IAC3B,IAAI,MAAM,CAAC;IACX,IAAI,KAAK,GAAG,KAAK,CAAC;IAClB,IAAI,KAAK,GAAG,KAAK,CAAC;IAClB,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3C,MAAM,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QACnB,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;YAC1B,IAAI,IAAI,CAAC,GAAG,CAAC,MAAM,CAAC,CAAC,CAAC,KAAK,GAAG,UAAU,CAAC,CAAC,CAAC,KAAK,CAAC,GAAG,aAAa,EAAE;gBACjE,KAAK,GAAG,IAAI,CAAC;aACd;YACD,IAAI,IAAI,CAAC,GAAG,CAAC,MAAM,CAAC,CAAC,CAAC,KAAK,GAAG,UAAU,CAAC,CAAC,CAAC,KAAK,CAAC,GAAG,aAAa,EAAE;gBACjE,KAAK,GAAG,IAAI,CAAC;aACd;SACF;KACF;IACD,IAAI,KAAK,KAAK,KAAK,EAAE;QACnB,SAAS,GAAG;YACV,CAAC,EAAE;gBACD,KAAK,EAAE,UAAU,CAAC,CAAC,CAAC,KAAK;gBACzB,OAAO,EAAE,UAAU,CAAC,CAAC,CAAC,OAAO;gBAC7B,UAAU,EAAE,UAAU,CAAC,CAAC,CAAC,UAAU;aACpC;YACD,CAAC,EAAE;gBACD,KAAK,EAAE,UAAU,CAAC,CAAC,CAAC,KAAK;gBACzB,OAAO,EAAE,UAAU,CAAC,CAAC,CAAC,OAAO;gBAC7B,UAAU,EAAE,UAAU,CAAC,CAAC,CAAC,UAAU;aACpC;YACD,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,UAAU,CAAC,CAAC,CAAC,KAAK,EAAE,CAAC,EAAE,UA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|
|
1
|
+
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@@ -107,16 +107,14 @@ function calculateFrequency(nucleus, frequency) {
|
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|
107
107
|
if (typeof nucleus === 'string') {
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|
108
108
|
return getFrequency(nucleus, { nucleus: '1H', frequency });
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109
109
|
}
|
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110
|
+
else if (nucleus[0] === nucleus[1]) {
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|
111
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+
return `${frequency},${frequency}`;
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112
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+
}
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110
113
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else {
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111
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-
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112
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-
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113
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-
|
|
114
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-
|
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115
|
-
return `${frequency},${getFrequency(nucleus[1], {
|
|
116
|
-
nucleus: nucleus[0],
|
|
117
|
-
frequency,
|
|
118
|
-
})}`;
|
|
119
|
-
}
|
|
114
|
+
return `${frequency},${getFrequency(nucleus[1], {
|
|
115
|
+
nucleus: nucleus[0],
|
|
116
|
+
frequency,
|
|
117
|
+
})}`;
|
|
120
118
|
}
|
|
121
119
|
}
|
|
122
120
|
//# sourceMappingURL=predictAllSpectra.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
|
1
|
+
{"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":"AAkBA,MAAM,UAAU,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,IAAI,IAAI,GAAG;gBACT,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI;gBAC1B,KAAK,EAAE,CAAC,UAAU,CAAC;gBACnB,OAAO,EAAE,CAAC;gBACV,KAAK;gBACL,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC;oBACnB,CAAC,CAAC;wBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;wBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;wBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;qBACX;oBACH,CAAC,CAAC,SAAS;aAChB,CAAC;YACF,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC"}
|
|
@@ -0,0 +1,100 @@
|
|
|
1
|
+
import generateID from '../assignment/utils/generateID';
|
|
2
|
+
import { addIDs } from '../assignment/utils/getAssignment/checkIDs';
|
|
3
|
+
import { detectSignals } from '../peaks/peaksToRanges';
|
|
4
|
+
import { solventSuppression } from '../peaks/solventSuppression';
|
|
5
|
+
export function markSolventPeaks(input, solventSignals, options = {}) {
|
|
6
|
+
const { frequency = 400 } = options;
|
|
7
|
+
const ranges = addIDs([...input]);
|
|
8
|
+
let peakList = [];
|
|
9
|
+
for (const range of ranges) {
|
|
10
|
+
const rangeID = range.id;
|
|
11
|
+
for (const signal of range.signals || []) {
|
|
12
|
+
const signalID = signal.id;
|
|
13
|
+
for (let peak of signal.peaks || []) {
|
|
14
|
+
peakList.push({
|
|
15
|
+
...peak,
|
|
16
|
+
rangeID,
|
|
17
|
+
signalID,
|
|
18
|
+
});
|
|
19
|
+
}
|
|
20
|
+
}
|
|
21
|
+
}
|
|
22
|
+
const peaks = solventSuppression(peakList, solventSignals, {
|
|
23
|
+
markSolventPeaks: true,
|
|
24
|
+
});
|
|
25
|
+
const signalsWithSolvent = getSignalIDsWithSolvent(peaks);
|
|
26
|
+
for (let range of ranges) {
|
|
27
|
+
if (!range.signals)
|
|
28
|
+
continue;
|
|
29
|
+
for (let signal of range.signals) {
|
|
30
|
+
if (!signalsWithSolvent.includes(signal.id))
|
|
31
|
+
continue;
|
|
32
|
+
const signalPeaks = [];
|
|
33
|
+
const solventSignalPeaks = [];
|
|
34
|
+
for (let peak of peaks) {
|
|
35
|
+
if (peak.signalID === signal.id) {
|
|
36
|
+
const { signalID, rangeID, ...newPeak } = peak;
|
|
37
|
+
if (peak.kind === 'solvent') {
|
|
38
|
+
solventSignalPeaks.push(newPeak);
|
|
39
|
+
}
|
|
40
|
+
else {
|
|
41
|
+
signalPeaks.push(newPeak);
|
|
42
|
+
}
|
|
43
|
+
}
|
|
44
|
+
}
|
|
45
|
+
const newSignals = signalPeaks.length > 0
|
|
46
|
+
? detectSignals({ x: [], y: [] }, signalPeaks, {
|
|
47
|
+
integralType: 'peak',
|
|
48
|
+
frequency,
|
|
49
|
+
})
|
|
50
|
+
: [];
|
|
51
|
+
solventSignalPeaks.sort((a, b) => a.x - b.x);
|
|
52
|
+
const lowPPMValue = solventSignalPeaks[0].x;
|
|
53
|
+
const highPPMValue = solventSignalPeaks[solventSignalPeaks.length - 1].x;
|
|
54
|
+
const newSolventSignals = detectSignals({ x: [], y: [] }, solventSignalPeaks, {
|
|
55
|
+
integralType: 'peak',
|
|
56
|
+
frequencyCluster: (highPPMValue - lowPPMValue) * frequency,
|
|
57
|
+
frequency,
|
|
58
|
+
});
|
|
59
|
+
range.signals = [
|
|
60
|
+
...adaptSignals(newSignals),
|
|
61
|
+
...adaptSignals(newSolventSignals),
|
|
62
|
+
...range.signals.filter((currSignal) => currSignal.id !== signal.id),
|
|
63
|
+
];
|
|
64
|
+
}
|
|
65
|
+
}
|
|
66
|
+
return ranges;
|
|
67
|
+
}
|
|
68
|
+
function getSignalIDsWithSolvent(solventPeaks) {
|
|
69
|
+
const uniqueSignalID = new Set();
|
|
70
|
+
for (let peak of solventPeaks) {
|
|
71
|
+
if (peak.kind !== 'solvent')
|
|
72
|
+
continue;
|
|
73
|
+
uniqueSignalID.add(peak.signalID);
|
|
74
|
+
}
|
|
75
|
+
return Array.from(uniqueSignalID);
|
|
76
|
+
}
|
|
77
|
+
function adaptSignals(signals) {
|
|
78
|
+
const newSignals = [];
|
|
79
|
+
for (let signal of signals) {
|
|
80
|
+
const signalResult = {
|
|
81
|
+
id: generateID(),
|
|
82
|
+
delta: signal.delta,
|
|
83
|
+
kind: signal.kind || 'signal',
|
|
84
|
+
multiplicity: signal.multiplicity,
|
|
85
|
+
integration: signal.integralData.value,
|
|
86
|
+
};
|
|
87
|
+
signalResult.peaks = signal.peaks.map((peak) => {
|
|
88
|
+
const newResult = {
|
|
89
|
+
y: peak.intensity,
|
|
90
|
+
...peak,
|
|
91
|
+
};
|
|
92
|
+
delete newResult.intensity;
|
|
93
|
+
return newResult;
|
|
94
|
+
});
|
|
95
|
+
signalResult.js = signal.nmrJs || [];
|
|
96
|
+
newSignals.push(signalResult);
|
|
97
|
+
}
|
|
98
|
+
return newSignals;
|
|
99
|
+
}
|
|
100
|
+
//# sourceMappingURL=markSolventSignal.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
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|
|
@@ -25,7 +25,12 @@ export function rangesToACS(ranges, options = {}) {
|
|
|
25
25
|
options.nucleus = '1H';
|
|
26
26
|
const nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
|
|
27
27
|
const defaultOptions = globalOptions[nucleus];
|
|
28
|
-
options =
|
|
28
|
+
options = {
|
|
29
|
+
...defaultOptions,
|
|
30
|
+
ascending: false,
|
|
31
|
+
format: 'IMJA',
|
|
32
|
+
...options,
|
|
33
|
+
};
|
|
29
34
|
ranges = JSON.parse(JSON.stringify(ranges));
|
|
30
35
|
if (options.ascending === true) {
|
|
31
36
|
ranges.sort((a, b) => {
|
|
@@ -137,9 +142,8 @@ function getIntegral(range, options) {
|
|
|
137
142
|
integration = String(range.pubIntegral);
|
|
138
143
|
}
|
|
139
144
|
else if (range.integration) {
|
|
140
|
-
|
|
141
|
-
|
|
142
|
-
options.nucleus[options.nucleus.length - 1];
|
|
145
|
+
const { nucleus } = options;
|
|
146
|
+
integration = range.integration.toFixed(0) + nucleus[nucleus.length - 1];
|
|
143
147
|
}
|
|
144
148
|
return integration;
|
|
145
149
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
|
1
|
+
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@@ -79,9 +79,10 @@ export function signalsJoin(signals, options = {}) {
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79
79
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ignoreDiaIDs,
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80
80
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});
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81
81
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if (newSignal.js) {
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82
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-
newSignal.multiplicity =
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83
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-
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84
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-
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82
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+
newSignal.multiplicity =
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83
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+
newSignal.js.length > 0
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84
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+
? newSignal.js.map((j) => j.multiplicity).join('')
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85
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+
: 's';
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85
86
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}
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86
87
|
return newSignal;
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87
88
|
})
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