nmr-processing 3.4.1 → 6.0.1
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/lib/assignment/get13CAssignments.js.map +1 -1
- package/lib/assignment/get1HAssignments.d.ts +2 -2
- package/lib/{types → assignment}/nmrAssigment.d.ts +2 -2
- package/lib/{types → assignment}/nmrAssigment.js +0 -0
- package/lib/assignment/nmrAssigment.js.map +1 -0
- package/lib/assignment/utils/buildAssignments.js.map +1 -1
- package/lib/assignment/utils/createMapPossibleAssignments.d.ts +1 -1
- package/lib/assignment/utils/createMapPossibleAssignments.js.map +1 -1
- package/lib/constants/couplingValues.js.map +1 -1
- package/lib/databases/DatabaseNMREntry.d.ts +1 -1
- package/lib/index.d.ts +9 -10
- package/lib/index.js +1 -1
- package/lib/ml-matrix-convolution.d.ts +8 -0
- package/lib/ml-matrix-convolution.js +2 -0
- package/lib/ml-matrix-convolution.js.map +1 -0
- package/lib/ml-simple-clustering.d.ts +8 -0
- package/lib/ml-simple-clustering.js +2 -0
- package/lib/ml-simple-clustering.js.map +1 -0
- package/lib/peaks/NMRPeak1D.d.ts +4 -0
- package/lib/{types → peaks}/NMRPeak1D.js +0 -0
- package/lib/{types → peaks}/NMRPeak1D.js.map +1 -1
- package/lib/peaks/peaksFilterImpurities.d.ts +1 -1
- package/lib/peaks/peaksFilterImpurities.js +1 -1
- package/lib/peaks/peaksFilterImpurities.js.map +1 -1
- package/lib/peaks/peaksToRanges.d.ts +2 -2
- package/lib/peaks/peaksToRanges.js +11 -17
- package/lib/peaks/peaksToRanges.js.map +1 -1
- package/lib/peaks/util/determineRealTop.d.ts +2 -2
- package/lib/peaks/util/determineRealTop.js +3 -2
- package/lib/peaks/util/determineRealTop.js.map +1 -1
- package/lib/peaks/util/jAnalyzer.d.ts +2 -2
- package/lib/peaks/util/jAnalyzer.js +12 -13
- package/lib/peaks/util/jAnalyzer.js.map +1 -1
- package/lib/peaks/util/joinRanges.d.ts +1 -1
- package/lib/peaks/util/peakOptimizer.d.ts +3 -3
- package/lib/peaks/util/peakOptimizer.js.map +1 -1
- package/lib/{types → prediction}/dataStructure.d.ts +0 -0
- package/lib/{types → prediction}/dataStructure.js +0 -0
- package/lib/prediction/dataStructure.js.map +1 -0
- package/lib/prediction/predictAll.d.ts +1 -1
- package/lib/prediction/predictAll.js +1 -1
- package/lib/prediction/predictAll.js.map +1 -1
- package/lib/prediction/predictCOSY.d.ts +1 -1
- package/lib/prediction/predictCOSY.js.map +1 -1
- package/lib/prediction/predictCarbon.d.ts +2 -2
- package/lib/prediction/predictCarbon.js.map +1 -1
- package/lib/prediction/predictHMBC.d.ts +1 -1
- package/lib/prediction/predictHMBC.js.map +1 -1
- package/lib/prediction/predictHSQC.d.ts +1 -1
- package/lib/prediction/predictHSQC.js.map +1 -1
- package/lib/prediction/predictProton.d.ts +1 -1
- package/lib/prediction/predictProton.js +1 -1
- package/lib/prediction/predictProton.js.map +1 -1
- package/lib/{types → prediction}/prediction1D.d.ts +2 -2
- package/lib/{types → prediction}/prediction1D.js +0 -0
- package/lib/prediction/prediction1D.js.map +1 -0
- package/lib/prediction/utils/fetchPrediction.d.ts +1 -1
- package/lib/prediction/utils/getFilteredIDiaIDs.d.ts +1 -1
- package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib/prediction/utils/getNuclei.js +1 -1
- package/lib/prediction/utils/getNuclei.js.map +1 -1
- package/lib/prediction/utils/getPredictions.d.ts +2 -2
- package/lib/prediction/utils/predict2D.d.ts +2 -2
- package/lib/prediction/utils/queryByHOSE.d.ts +1 -1
- package/lib/prediction/utils/queryByHOSE.js.map +1 -1
- package/lib/ranges/rangesToACS.d.ts +1 -1
- package/lib/ranges/rangesToXY.d.ts +3 -3
- package/lib/ranges/rangesToXY.js.map +1 -1
- package/lib/signal/signalJoinCouplings.d.ts +2 -2
- package/lib/signal/signalJoinCouplings.js +3 -3
- package/lib/signal/signalJoinCouplings.js.map +1 -1
- package/lib/signal/signalMultiplicityPattern.d.ts +1 -1
- package/lib/{types → signals}/NMRSignal1D.d.ts +1 -1
- package/lib/{types → signals}/NMRSignal1D.js +0 -0
- package/lib/{types → signals}/NMRSignal1D.js.map +1 -1
- package/lib/signals/hackSignalsToXY.d.ts +1 -1
- package/lib/{types → signals}/jcoupling.d.ts +1 -1
- package/lib/{types → signals}/jcoupling.js +0 -0
- package/lib/{types → signals}/jcoupling.js.map +1 -1
- package/lib/signals/signals2DToZ.d.ts +1 -1
- package/lib/signals/signalsJoin.d.ts +4 -4
- package/lib/signals/signalsJoin.js +7 -7
- package/lib/signals/signalsJoin.js.map +1 -1
- package/lib/signals/signalsToRanges.d.ts +2 -2
- package/lib/signals/signalsToRanges.js.map +1 -1
- package/lib/signals/signalsToXY.d.ts +3 -3
- package/lib/signals/simulation/signalsToSpinSystem.d.ts +2 -2
- package/lib/signals/simulation/simulate1D.d.ts +5 -4
- package/lib/signals/simulation/simulate1D.js.map +1 -1
- package/lib/signals/simulation/splitSpinSystem.d.ts +1 -1
- package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
- package/lib/{types → signals}/spinSystem.d.ts +0 -0
- package/lib/{types → signals}/spinSystem.js +0 -0
- package/lib/{types → signals}/spinSystem.js.map +1 -1
- package/lib/{types → utilities}/MakeMandatory.d.ts +0 -0
- package/lib/{types → utilities}/MakeMandatory.js +0 -0
- package/lib/utilities/MakeMandatory.js.map +1 -0
- package/lib/utilities/joinPatterns.js.map +1 -1
- package/lib/utilities/rangeFromSignal.d.ts +1 -1
- package/lib/utilities/resurrect.d.ts +1 -1
- package/lib/utilities/resurrectRange.d.ts +1 -1
- package/lib/{types → xy}/NMRRange.d.ts +1 -1
- package/lib/{types → xy}/NMRRange.js +0 -0
- package/lib/{types → xy}/NMRRange.js.map +1 -1
- package/lib/xy/xyAutoPeaksPicking.d.ts +4 -60
- package/lib/xy/xyAutoPeaksPicking.js +3 -3
- package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib/xy/xyAutoRangesPicking.d.ts +2 -2
- package/lib/xy/xyAutoRangesPicking.js.map +1 -1
- package/lib/{types → xyz}/NMRSignal2D.d.ts +6 -7
- package/lib/{types → xyz}/NMRSignal2D.js +0 -0
- package/lib/{types → xyz}/NMRSignal2D.js.map +1 -1
- package/lib/xyz/NMRZone.d.ts +8 -0
- package/lib/{types → xyz}/NMRZone.js +0 -0
- package/lib/{types → xyz}/NMRZone.js.map +1 -1
- package/lib/xyz/{xyzAutoPeaksPicking.d.ts → xyzAutoZonesPicking.d.ts} +3 -3
- package/lib/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +38 -24
- package/lib/xyz/xyzAutoZonesPicking.js.map +1 -0
- package/lib/xyz/xyzJResAnalyzer.d.ts +1 -1
- package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
- package/lib-esm/assignment/get13CAssignments.js.map +1 -1
- package/lib-esm/{types → assignment}/nmrAssigment.js +0 -0
- package/lib-esm/assignment/nmrAssigment.js.map +1 -0
- package/lib-esm/assignment/utils/buildAssignments.js.map +1 -1
- package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +1 -1
- package/lib-esm/constants/couplingValues.js.map +1 -1
- package/lib-esm/index.js +1 -1
- package/lib-esm/ml-matrix-convolution.js +2 -0
- package/lib-esm/ml-matrix-convolution.js.map +1 -0
- package/lib-esm/ml-simple-clustering.js +2 -0
- package/lib-esm/ml-simple-clustering.js.map +1 -0
- package/lib-esm/{types → peaks}/NMRPeak1D.js +0 -0
- package/lib-esm/{types → peaks}/NMRPeak1D.js.map +1 -1
- package/lib-esm/peaks/peaksFilterImpurities.js +1 -1
- package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
- package/lib-esm/peaks/peaksToRanges.js +11 -17
- package/lib-esm/peaks/peaksToRanges.js.map +1 -1
- package/lib-esm/peaks/util/determineRealTop.js +4 -3
- package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
- package/lib-esm/peaks/util/jAnalyzer.js +12 -13
- package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
- package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
- package/lib-esm/{types → prediction}/dataStructure.js +0 -0
- package/lib-esm/prediction/dataStructure.js.map +1 -0
- package/lib-esm/prediction/predictAll.js +1 -1
- package/lib-esm/prediction/predictAll.js.map +1 -1
- package/lib-esm/prediction/predictCOSY.js.map +1 -1
- package/lib-esm/prediction/predictCarbon.js.map +1 -1
- package/lib-esm/prediction/predictHMBC.js.map +1 -1
- package/lib-esm/prediction/predictHSQC.js.map +1 -1
- package/lib-esm/prediction/predictProton.js +1 -1
- package/lib-esm/prediction/predictProton.js.map +1 -1
- package/lib-esm/{types → prediction}/prediction1D.js +0 -0
- package/lib-esm/prediction/prediction1D.js.map +1 -0
- package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib-esm/prediction/utils/getNuclei.js +1 -1
- package/lib-esm/prediction/utils/getNuclei.js.map +1 -1
- package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
- package/lib-esm/ranges/rangesToXY.js.map +1 -1
- package/lib-esm/signal/signalJoinCouplings.js +3 -3
- package/lib-esm/signal/signalJoinCouplings.js.map +1 -1
- package/lib-esm/{types → signals}/NMRSignal1D.js +0 -0
- package/lib-esm/{types → signals}/NMRSignal1D.js.map +1 -1
- package/lib-esm/{types → signals}/jcoupling.js +0 -0
- package/lib-esm/{types → signals}/jcoupling.js.map +1 -1
- package/lib-esm/signals/signalsJoin.js +7 -7
- package/lib-esm/signals/signalsJoin.js.map +1 -1
- package/lib-esm/signals/signalsToRanges.js.map +1 -1
- package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
- package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
- package/lib-esm/{types → signals}/spinSystem.js +0 -0
- package/lib-esm/{types → signals}/spinSystem.js.map +1 -1
- package/lib-esm/{types → utilities}/MakeMandatory.js +0 -0
- package/lib-esm/utilities/MakeMandatory.js.map +1 -0
- package/lib-esm/utilities/joinPatterns.js.map +1 -1
- package/lib-esm/{types → xy}/NMRRange.js +0 -0
- package/lib-esm/{types → xy}/NMRRange.js.map +1 -1
- package/lib-esm/xy/xyAutoPeaksPicking.js +3 -3
- package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib-esm/xy/xyAutoRangesPicking.js.map +1 -1
- package/lib-esm/{types → xyz}/NMRSignal2D.js +0 -0
- package/lib-esm/{types → xyz}/NMRSignal2D.js.map +1 -1
- package/lib-esm/{types → xyz}/NMRZone.js +0 -0
- package/lib-esm/{types → xyz}/NMRZone.js.map +1 -1
- package/lib-esm/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +36 -22
- package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -0
- package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
- package/package.json +20 -17
- package/src/assignment/get13CAssignments.ts +5 -2
- package/src/assignment/get1HAssignments.ts +2 -2
- package/src/{types → assignment}/nmrAssigment.ts +2 -2
- package/src/assignment/utils/buildAssignments.ts +1 -4
- package/src/assignment/utils/createMapPossibleAssignments.ts +5 -2
- package/src/constants/couplingValues.ts +1 -1
- package/src/databases/DatabaseNMREntry.ts +1 -1
- package/src/index.ts +9 -10
- package/src/{types/ml-levenberg-marquardt/index.d.ts → ml-levenberg-marquardt.d.ts} +0 -0
- package/src/{types/ml-matrix-convolution/index.d.ts → ml-matrix-convolution.ts} +0 -0
- package/src/{types/ml-matrix-peaks-finder/index.d.ts → ml-matrix-peaks-finder.d.ts} +2 -2
- package/src/{types/ml-simple-clustering/index.d.ts → ml-simple-clustering.ts} +1 -1
- package/src/{types/ml-sparse-matrix/index.d.ts → ml-sparse-matrix.d.ts} +0 -0
- package/src/{types/ml-spectra-processing/index.d.ts → ml-spectra-processing.d.ts} +8 -2
- package/src/{types/ml-tree-set/index.d.ts → ml-tree-set.d.ts} +0 -0
- package/src/nmr-parser.d.ts +17 -0
- package/src/{types/openchemlib-utils/index..d.ts → openchemlib.d.ts} +17 -6
- package/src/peaks/NMRPeak1D.ts +5 -0
- package/src/peaks/peaksFilterImpurities.ts +3 -2
- package/src/peaks/peaksToRanges.ts +15 -21
- package/src/peaks/util/determineRealTop.ts +6 -9
- package/src/peaks/util/jAnalyzer.ts +16 -18
- package/src/peaks/util/joinRanges.ts +1 -1
- package/src/peaks/util/peakOptimizer.ts +5 -4
- package/src/{types → prediction}/dataStructure.ts +1 -1
- package/src/prediction/predictAll.ts +6 -7
- package/src/prediction/predictCOSY.ts +1 -2
- package/src/prediction/predictCarbon.ts +4 -4
- package/src/prediction/predictHMBC.ts +1 -2
- package/src/prediction/predictHSQC.ts +5 -3
- package/src/prediction/predictProton.ts +4 -3
- package/src/{types → prediction}/prediction1D.ts +2 -2
- package/src/prediction/utils/fetchPrediction.ts +1 -1
- package/src/prediction/utils/getFilteredIDiaIDs.ts +1 -2
- package/src/prediction/utils/getNuclei.ts +3 -3
- package/src/prediction/utils/getPredictions.ts +3 -3
- package/src/prediction/utils/predict2D.ts +4 -4
- package/src/prediction/utils/queryByHOSE.ts +2 -2
- package/src/ranges/rangesToACS.ts +2 -2
- package/src/ranges/rangesToXY.ts +5 -5
- package/src/signal/signalJoinCouplings.ts +6 -6
- package/src/signal/signalMultiplicityPattern.ts +1 -1
- package/src/{types → signals}/NMRSignal1D.ts +2 -1
- package/src/signals/hackSignalsToXY.ts +2 -2
- package/src/{types → signals}/jcoupling.ts +1 -1
- package/src/signals/signals2DToZ.ts +1 -1
- package/src/signals/signalsJoin.ts +11 -10
- package/src/signals/signalsToRanges.ts +4 -3
- package/src/signals/signalsToXY.ts +6 -6
- package/src/signals/simulation/signalsToSpinSystem.ts +4 -4
- package/src/signals/simulation/simulate1D.ts +5 -4
- package/src/signals/simulation/splitSpinSystem.ts +11 -3
- package/src/{types → signals}/spinSystem.ts +0 -0
- package/src/{types → utilities}/MakeMandatory.ts +0 -0
- package/src/utilities/joinPatterns.ts +0 -1
- package/src/utilities/rangeFromSignal.ts +1 -1
- package/src/utilities/resurrect.ts +1 -1
- package/src/utilities/resurrectRange.ts +2 -2
- package/src/{types → xy}/NMRRange.ts +1 -1
- package/src/xy/xyAutoPeaksPicking.ts +19 -58
- package/src/xy/xyAutoRangesPicking.ts +3 -2
- package/src/{types → xyz}/NMRSignal2D.ts +6 -8
- package/src/xyz/NMRZone.ts +10 -0
- package/src/xyz/{xyzAutoPeaksPicking.ts → xyzAutoZonesPicking.ts} +44 -27
- package/src/xyz/xyzJResAnalyzer.ts +7 -6
- package/CHANGELOG.md +0 -550
- package/lib/types/MPFPeak.d.ts +0 -9
- package/lib/types/MPFPeak.js +0 -3
- package/lib/types/MPFPeak.js.map +0 -1
- package/lib/types/MakeMandatory.js.map +0 -1
- package/lib/types/NMRPeak1D.d.ts +0 -11
- package/lib/types/NMRZone.d.ts +0 -12
- package/lib/types/XYNumberArray.d.ts +0 -4
- package/lib/types/XYNumberArray.js +0 -3
- package/lib/types/XYNumberArray.js.map +0 -1
- package/lib/types/dataStructure.js.map +0 -1
- package/lib/types/nmrAssigment.js.map +0 -1
- package/lib/types/prediction1D.js.map +0 -1
- package/lib/types/prediction2D.d.ts +0 -0
- package/lib/types/prediction2D.js +0 -2
- package/lib/types/prediction2D.js.map +0 -1
- package/lib/xyz/xyzAutoPeaksPicking.js.map +0 -1
- package/lib-esm/types/MPFPeak.js +0 -2
- package/lib-esm/types/MPFPeak.js.map +0 -1
- package/lib-esm/types/MakeMandatory.js.map +0 -1
- package/lib-esm/types/XYNumberArray.js +0 -2
- package/lib-esm/types/XYNumberArray.js.map +0 -1
- package/lib-esm/types/dataStructure.js.map +0 -1
- package/lib-esm/types/nmrAssigment.js.map +0 -1
- package/lib-esm/types/prediction1D.js.map +0 -1
- package/lib-esm/types/prediction2D.js +0 -2
- package/lib-esm/types/prediction2D.js.map +0 -1
- package/lib-esm/xyz/xyzAutoPeaksPicking.js.map +0 -1
- package/src/types/MPFPeak.ts +0 -9
- package/src/types/NMRPeak1D.ts +0 -11
- package/src/types/NMRZone.ts +0 -10
- package/src/types/XYNumberArray.ts +0 -4
- package/src/types/ml-gsd/index.d.ts +0 -164
- package/src/types/prediction2D.ts +0 -0
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@@ -11,7 +11,7 @@ const takeCareDiaIDs = (a, b, tolerance) => localeCompareJcouplingKeys(a, b) ===
|
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|
11
11
|
/**
|
|
12
12
|
* Join couplings smaller than a define tolerance.
|
|
13
13
|
* The resulting coupling should be an average of the existing one.
|
|
14
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-
* If
|
|
14
|
+
* If pathLength is specified and is not always the same this property will be removed.
|
|
15
15
|
*/
|
|
16
16
|
export function signalJoinCouplings(signal, options = {}) {
|
|
17
17
|
const { tolerance = 0.05, ignoreDiaIDs = false } = options;
|
|
@@ -55,7 +55,7 @@ function groupJCouplings(signal, comparator, tolerance) {
|
|
|
55
55
|
.filter((group) => group.diaIDs)
|
|
56
56
|
.map((group) => group.diaIDs)
|
|
57
57
|
.flat());
|
|
58
|
-
let distances = distinctValues(group.map((group) => group.
|
|
58
|
+
let distances = distinctValues(group.map((group) => group.pathLength));
|
|
59
59
|
let multiplicity = joinPatterns(group
|
|
60
60
|
.filter((group) => group.multiplicity)
|
|
61
61
|
.map((group) => group.multiplicity));
|
|
@@ -66,7 +66,7 @@ function groupJCouplings(signal, comparator, tolerance) {
|
|
|
66
66
|
if (diaIDs.length === 1)
|
|
67
67
|
newJ.diaIDs = diaIDs;
|
|
68
68
|
if (distances.length === 1 && distances[0])
|
|
69
|
-
newJ.
|
|
69
|
+
newJ.pathLength = distances[0];
|
|
70
70
|
if (assignment.length > 0)
|
|
71
71
|
newJ.assignment = assignment;
|
|
72
72
|
if (atoms.length > 0)
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
|
1
|
+
{"version":3,"file":"signalJoinCouplings.js","sourceRoot":"","sources":["../../src/signal/signalJoinCouplings.ts"],"names":[],"mappings":"AAAA,OAAO,GAAG,MAAM,cAAc,CAAC;AAK/B,OAAO,EAAE,YAAY,EAAE,MAAM,2BAA2B,CAAC;AAqBzD,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAAqB,EACrB,CAAqB,EACrB,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AAEF,MAAM,YAAY,GAAG,CAAC,CAAY,EAAE,CAAY,EAAE,SAAiB,EAAE,EAAE,CACrE,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,GAAG,SAAS,CAAC;AAEhD,MAAM,cAAc,GAAG,CACrB,CAAqB,EACrB,CAAqB,EACrB,SAAiB,EACjB,EAAE,CAAC,0BAA0B,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,IAAI,YAAY,CAAC,CAAC,EAAE,CAAC,EAAE,SAAS,CAAC,CAAC;AAE7E;;;;GAIG;AACH,MAAM,UAAU,mBAAmB,CACjC,MAAmB,EACnB,UAAsC,EAAE;IAExC,MAAM,EAAE,SAAS,GAAG,IAAI,EAAE,YAAY,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAE3D,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC;QAAE,OAAO,MAAM,CAAC;IAEtD,IAAI,YAAY,EAAE;QAChB,OAAO,CAAC,MAAM,CAAC,CAAC;QAChB,OAAO,eAAe,CAAC,MAAM,EAAE,YAAY,EAAE,SAAS,CAAC,CAAC;KACzD;SAAM;QACL,eAAe,CAAC,MAAM,CAAC,CAAC;QACxB,OAAO,eAAe,CAAC,MAAM,EAAE,cAAc,EAAE,SAAS,CAAC,CAAC;KAC3D;AACH,CAAC;AAED,SAAS,eAAe,CACtB,MAAuB,EACvB,UAAe,EACf,SAAiB;IAEjB,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;IAElD,IAAI,YAAY,GAAG,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC;IAClC,IAAI,MAAM,GAAG,CAAC,YAAY,CAAC,CAAC;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACzC,IAAI,QAAQ,GAAG,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;QAC5B,IACE,UAAU,CAAC,YAAY,CAAC,YAAY,CAAC,MAAM,GAAG,CAAC,CAAC,EAAE,QAAQ,EAAE,SAAS,CAAC,EACtE;YACA,YAAY,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;SAC7B;aAAM;YACL,YAAY,GAAG,CAAC,QAAQ,CAAC,CAAC;YAC1B,MAAM,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;SAC3B;KACF;IAED,MAAM,CAAC,EAAE,GAAG,EAAE,CAAC;IACf,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,QAAQ,GAAG,GAAG,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAC,CAAC,GAAG,KAAK,CAAC,MAAM,CAAC;QACxE,IAAI,KAAK,GAAG,cAAc,CACxB,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC9B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC3B,IAAI,EAAc,CACV,CAAC;QAEd,IAAI,UAAU,GAAG,cAAc,CAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aACnC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aAChC,IAAI,EAAc,CACtB,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAEZ,IAAI,MAAM,GAAG,cAAc,CACzB,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC/B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC5B,IAAI,EAAc,CACV,CAAC;QAEd,IAAI,SAAS,GAAG,cAAc,CAC5B,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAa,CACvC,CAAC;QAEd,IAAI,YAAY,GAAG,YAAY,CAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAC;aACrC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAa,CAClD,CAAC;QAEF,IAAI,IAAI,GAAc;YACpB,QAAQ;YACR,YAAY;SACb,CAAC;QAEF,IAAI,MAAM,CAAC,MAAM,KAAK,CAAC;YAAE,IAAI,CAAC,MAAM,GAAG,MAAM,CAAC;QAC9C,IAAI,SAAS,CAAC,MAAM,KAAK,CAAC,IAAI,SAAS,CAAC,CAAC,CAAC;YAAE,IAAI,CAAC,UAAU,GAAG,SAAS,CAAC,CAAC,CAAC,CAAC;QAC3E,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,UAAU,GAAG,UAAU,CAAC;QACxD,IAAI,KAAK,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,KAAK,GAAG,KAAK,CAAC;QACzC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACtB;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,cAAc,CAAC,KAA0B;IAChD,MAAM,cAAc,GAAG,IAAI,GAAG,EAAE,CAAC;IACjC,KAAK,MAAM,OAAO,IAAI,KAAK,EAAE;QAC3B,cAAc,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC;KAC7B;IAED,OAAO,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;AACpC,CAAC;AAED,SAAS,eAAe,CACtB,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;IACnD,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;QACjC,IAAI,CAAC,SAAS,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;KAC/D;AACH,CAAC;AAED,SAAS,OAAO,CAAC,MAAmB;IAClC,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;AACrD,CAAC"}
|
|
File without changes
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"NMRSignal1D.js","sourceRoot":"","sources":["../../src/
|
|
1
|
+
{"version":3,"file":"NMRSignal1D.js","sourceRoot":"","sources":["../../src/signals/NMRSignal1D.ts"],"names":[],"mappings":""}
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|
File without changes
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"jcoupling.js","sourceRoot":"","sources":["../../src/
|
|
1
|
+
{"version":3,"file":"jcoupling.js","sourceRoot":"","sources":["../../src/signals/jcoupling.ts"],"names":[],"mappings":""}
|
|
@@ -3,8 +3,8 @@ import sum from 'ml-array-sum';
|
|
|
3
3
|
import { signalJoinCouplings } from '../signal/signalJoinCouplings';
|
|
4
4
|
const localeCompare = (a, b) => a.localeCompare(b);
|
|
5
5
|
const localeCompareJcouplingKeys = (a, b) => {
|
|
6
|
-
const aa = `${a.diaIDs.join(' ')}${a.
|
|
7
|
-
const bb = `${b.diaIDs.join(' ')}${b.
|
|
6
|
+
const aa = `${a.diaIDs.join(' ')}${a.pathLength}`;
|
|
7
|
+
const bb = `${b.diaIDs.join(' ')}${b.pathLength}`;
|
|
8
8
|
return localeCompare(aa, bb);
|
|
9
9
|
};
|
|
10
10
|
function checkForMandatory(signals) {
|
|
@@ -16,8 +16,8 @@ function checkForMandatory(signals) {
|
|
|
16
16
|
for (const jcoupling of signal.js) {
|
|
17
17
|
if (!jcoupling.diaIDs)
|
|
18
18
|
throw new Error('there is not diaIDs');
|
|
19
|
-
if (!jcoupling.
|
|
20
|
-
throw new Error('there is not
|
|
19
|
+
if (!jcoupling.pathLength)
|
|
20
|
+
throw new Error('there is not pathLength');
|
|
21
21
|
}
|
|
22
22
|
}
|
|
23
23
|
}
|
|
@@ -35,7 +35,7 @@ export function signalsJoin(signals, options = {}) {
|
|
|
35
35
|
signal.js = signal.js.sort(localeCompareJcouplingKeys);
|
|
36
36
|
const keyDiaIDs = signal.diaIDs.join(' ');
|
|
37
37
|
let id = `${keyDiaIDs} ${signal.js
|
|
38
|
-
.map((j) => `${j.diaIDs.join(' ')} ${j.
|
|
38
|
+
.map((j) => `${j.diaIDs.join(' ')} ${j.pathLength}`)
|
|
39
39
|
.sort(localeCompare)
|
|
40
40
|
.join(' ')}`;
|
|
41
41
|
if (!groupedSignals[id]) {
|
|
@@ -46,13 +46,13 @@ export function signalsJoin(signals, options = {}) {
|
|
|
46
46
|
// for each group we need to combine assignments and average couplings
|
|
47
47
|
let newSignals = [];
|
|
48
48
|
Object.values(groupedSignals).forEach((group) => {
|
|
49
|
-
// joining couplings only if diaID and
|
|
49
|
+
// joining couplings only if diaID and pathLength are equal
|
|
50
50
|
let js = [];
|
|
51
51
|
for (let i = 0; i < group[0].js.length; i++) {
|
|
52
52
|
const coupling = group[0].js[i];
|
|
53
53
|
js.push({
|
|
54
54
|
diaIDs: coupling.diaIDs,
|
|
55
|
-
|
|
55
|
+
pathLength: coupling.pathLength,
|
|
56
56
|
multiplicity: coupling.multiplicity,
|
|
57
57
|
coupling: mean(group.map((item) => item.js[i].coupling)),
|
|
58
58
|
});
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
|
1
|
+
{"version":3,"file":"signalsJoin.js","sourceRoot":"","sources":["../../src/signals/signalsJoin.ts"],"names":[],"mappings":"AAAA,OAAO,IAAI,MAAM,eAAe,CAAC;AACjC,OAAO,GAAG,MAAM,cAAc,CAAC;AAE/B,OAAO,EAAE,mBAAmB,EAAE,MAAM,+BAA+B,CAAC;AAwBpE,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAA0B,EAC1B,CAA0B,EAC1B,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,UAAU,EAAE,CAAC;IAClD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,UAAU,EAAE,CAAC;IAClD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AACF,SAAS,iBAAiB,CACxB,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QACnD,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;QAC3D,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;YACjC,IAAI,CAAC,SAAS,CAAC,MAAM;gBAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;YAC9D,IAAI,CAAC,SAAS,CAAC,UAAU;gBAAE,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;SACvE;KACF;AACH,CAAC;AACD;;GAEG;AACH,MAAM,UAAU,WAAW,CACzB,OAAsB,EACtB,UAA8B,EAAE;IAEhC,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,MAAM,EAAE,aAAa,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IACvC,MAAM,EAAE,SAAS,EAAE,YAAY,EAAE,GAAG,aAAa,CAAC;IAClD,0BAA0B;IAE1B,MAAM,WAAW,GAA8B,IAAI,CAAC,KAAK,CACvD,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CACxB,CAAC;IAEF,MAAM,cAAc,GAAmD,EAAE,CAAC;IAE1E,KAAK,IAAI,MAAM,IAAI,WAAW,EAAE;QAC9B,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,0BAA0B,CAAC,CAAC;QACvD,MAAM,SAAS,GAAG,MAAM,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAC1C,IAAI,EAAE,GAAG,GAAG,SAAS,IAAI,MAAM,CAAC,EAAE;aAC/B,GAAG,CACF,CAAC,CAA0B,EAAE,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,UAAU,EAAE,CACxE;aACA,IAAI,CAAC,aAAa,CAAC;aACnB,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;QACf,IAAI,CAAC,cAAc,CAAC,EAAE,CAAC,EAAE;YACvB,cAAc,CAAC,EAAE,CAAC,GAAG,EAAE,CAAC;SACzB;QACD,cAAc,CAAC,EAAE,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACjC;IACD,sEAAsE;IACtE,IAAI,UAAU,GAA8B,EAAE,CAAC;IAC/C,MAAM,CAAC,MAAM,CAAC,cAAc,CAAC,CAAC,OAAO,CAAC,CAAC,KAAK,EAAE,EAAE;QAC9C,2DAA2D;QAC3D,IAAI,EAAE,GAA8B,EAAE,CAAC;QACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC3C,MAAM,QAAQ,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;YAChC,EAAE,CAAC,IAAI,CAAC;gBACN,MAAM,EAAE,QAAQ,CAAC,MAAM;gBACvB,UAAU,EAAE,QAAQ,CAAC,UAAU;gBAC/B,YAAY,EAAE,QAAQ,CAAC,YAAY;gBACnC,QAAQ,EAAE,IAAI,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC;aACzD,CAAC,CAAC;SACJ;QACD,IAAI,MAAM,GAA4B;YACpC,OAAO,EAAE,GAAG,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,IAAI,CAAC,CAAC,CAAC;YACpD,KAAK,EAAE,IAAI,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;YAC5C,MAAM,EAAE,KAAK,CAAC,CAAC,CAAC,CAAC,MAAM;YACvB,KAAK,EAAE,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,IAAI,EAAE,CAAC,CAAC,IAAI,EAAE;YACnD,EAAE;SACH,CAAC;QAEF,MAAM,UAAU,GAAG,KAAK;aACrB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,UAAU,CAAC;aAC9B,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC;aACtB,IAAI,CAAC,GAAG,CAAC,CAAC;QAEb,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,MAAM,CAAC,UAAU,GAAG,UAAU,CAAC;QAE1D,UAAU,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;IAC1B,CAAC,CAAC,CAAC;IAEH,UAAU,GAAG,UAAU;SACpB,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;QACd,IAAI,SAAS,GAAG,mBAAmB,CAAC,MAAM,EAAE;YAC1C,SAAS;YACT,YAAY;SACb,CAA4B,CAAC;QAC9B,IAAI,SAAS,CAAC,EAAE,EAAE;YAChB,SAAS,CAAC,YAAY,GAAG,SAAS,CAAC,EAAE,CAAC,MAAM,CAC1C,CAAC,YAAY,EAAE,SAAS,EAAE,EAAE;gBAC1B,OAAO,GAAG,YAAY,GAAG,SAAS,CAAC,YAAY,EAAE,CAAC;YACpD,CAAC,EACD,EAAE,CACH,CAAC;SACH;QACD,OAAO,SAAS,CAAC;IACnB,CAAC,CAAC;SACD,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC,CAAC;IAErC,OAAO,UAAU,CAAC;AACpB,CAAC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signalsToRanges.js","sourceRoot":"","sources":["../../src/signals/signalsToRanges.ts"],"names":[],"mappings":"
|
|
1
|
+
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1
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File without changes
|
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@@ -1 +1 @@
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|
1
|
-
{"version":3,"file":"spinSystem.js","sourceRoot":"","sources":["../../src/
|
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+
{"version":3,"file":"spinSystem.js","sourceRoot":"","sources":["../../src/signals/spinSystem.ts"],"names":[],"mappings":""}
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File without changes
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@@ -0,0 +1 @@
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1
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+
{"version":3,"file":"MakeMandatory.js","sourceRoot":"","sources":["../../src/utilities/MakeMandatory.ts"],"names":[],"mappings":""}
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@@ -1 +1 @@
|
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|
1
|
-
{"version":3,"file":"joinPatterns.js","sourceRoot":"","sources":["../../src/utilities/joinPatterns.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAE,cAAc,EAAE,MAAM,6BAA6B,CAAC;
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1
|
+
{"version":3,"file":"joinPatterns.js","sourceRoot":"","sources":["../../src/utilities/joinPatterns.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAE,cAAc,EAAE,MAAM,6BAA6B,CAAC;AAE7D,MAAM,UAAU,YAAY,CAAC,QAAkB;IAC7C,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,CAAC,CAAC,GAAG,EAAE,OAAO,EAAE,EAAE;QAC3C,IAAI,KAAK,CAAC,cAAc,CAAC,OAAO,CAAC,CAAC,EAAE;YAClC,MAAM,IAAI,KAAK,CACb,WAAW,OAAO,cAAc,MAAM,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CACxE,CAAC;SACH;QACD,OAAO,GAAG,GAAG,cAAc,CAAC,OAAO,CAAC,CAAC;IACvC,CAAC,EAAE,CAAC,CAAC,CAAC;IAEN,IAAI,CAAC,gBAAgB,CAAC,GAAG,CAAC,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,OAAO,gBAAgB,CAAC,GAAG,CAAC,CAAC;AAC/B,CAAC"}
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File without changes
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-
{"version":3,"file":"NMRRange.js","sourceRoot":"","sources":["../../src/
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1
|
+
{"version":3,"file":"NMRRange.js","sourceRoot":"","sources":["../../src/xy/NMRRange.ts"],"names":[],"mappings":""}
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@@ -32,14 +32,14 @@ function getPeakList(data, options) {
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32
32
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shape,
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33
33
|
sgOptions,
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34
34
|
minMaxRatio,
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35
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-
broadRatio,
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36
35
|
noiseLevel,
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37
36
|
smoothY,
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38
37
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realTopDetection,
|
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39
38
|
});
|
|
40
39
|
if (broadWidth) {
|
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41
|
-
peakList = joinBroadPeaks(peakList, {
|
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42
|
-
|
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40
|
+
peakList = joinBroadPeaks(data, peakList, {
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41
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+
broadRatio,
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42
|
+
broadWidth,
|
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43
43
|
shape,
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44
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optimization,
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45
45
|
});
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@@ -1 +1 @@
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1
|
-
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,GAAG,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,QAAQ,CAAC;
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1
|
+
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,GAAG,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,QAAQ,CAAC;AAO5D,OAAO,EACL,SAAS,EACT,aAAa,EACb,eAAe,GAChB,MAAM,uBAAuB,CAAC;AAqD/B,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,UAAqC,EAAE;IAEvC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,WAAW,GAAG,CAAC,EACf,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,YAAY,GAAG,KAAK,EACpB,SAAS,GAAG,EAAE,UAAU,EAAE,CAAC,EAAE,UAAU,EAAE,CAAC,EAAE,GAC7C,GAAG,OAAO,CAAC;IAEZ,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,SAAS,CAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAwB;QACxC,KAAK;QACL,UAAU;QACV,QAAQ;QACR,WAAW;QACX,SAAS;QACT,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,IAAI,KAAK,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;IAE9C,IAAI,YAAY,EAAE;QAChB,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;QAC5C,KAAK,CAAC,IAAI,CAAC,GAAG,gBAAgB,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC,CAAC;KACvD;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA4B;IAC7D,MAAM,EACJ,KAAK,EACL,UAAU,EACV,QAAQ,EACR,WAAW,EACX,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,IAAI,QAAQ,GAAG,GAAG,CAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,cAAc,CAAC,IAAI,EAAE,QAAQ,EAAE;YACxC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,IAAI,QAAQ,EAAE;QACZ,QAAQ,GAAG,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE;YACvC,KAAK;YACL,WAAW;YACX,YAAY;SACb,CAAC,CAAC;KACJ;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,gBAAgB,CAAC,IAAY,EAAE,OAA4B;IAClE,IAAI,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IACpB,IAAI,aAAa,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;IACpD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,aAAa,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC7C,aAAa,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;KAC9B;IAED,IAAI,QAAQ,GAAG,WAAW,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,aAAa,EAAE,EAAE,OAAO,CAAC,CAAC;IAE7D,KAAK,MAAM,IAAI,IAAI,QAAQ,EAAE;QAC3B,IAAI,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC;KACd;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,eAAe,CAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC"}
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@@ -1 +1 @@
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1
|
-
{"version":3,"file":"xyAutoRangesPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoRangesPicking.ts"],"names":[],"mappings":"
|
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1
|
+
{"version":3,"file":"xyAutoRangesPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoRangesPicking.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,qBAAqB,EAAE,MAAM,gCAAgC,CAAC;AAEvE,OAAO,EAAwB,aAAa,EAAE,MAAM,wBAAwB,CAAC;AAE7E,OAAO,EAAE,kBAAkB,EAAE,MAAM,sBAAsB,CAAC;AAS1D;;GAEG;AACH,MAAM,UAAU,mBAAmB,CACjC,IAAY,EACZ,UAAsC,EAAE;IAExC,IAAI,KAAK,GAAG,kBAAkB,CAAC,IAAI,EAAE,OAAO,CAAC,WAAW,CAAC,CAAC;IAC1D,KAAK,GAAG,qBAAqB,CAAC,KAAK,EAAE,OAAO,CAAC,UAAU,CAAC,CAAC;IACzD,OAAO,aAAa,CAAC,IAAI,EAAE,KAAK,EAAE,OAAO,CAAC,MAAM,CAAC,CAAC;AACpD,CAAC"}
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File without changes
|
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@@ -1 +1 @@
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1
|
-
{"version":3,"file":"NMRSignal2D.js","sourceRoot":"","sources":["../../src/
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1
|
+
{"version":3,"file":"NMRSignal2D.js","sourceRoot":"","sources":["../../src/xyz/NMRSignal2D.ts"],"names":[],"mappings":""}
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File without changes
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@@ -1 +1 @@
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1
|
-
{"version":3,"file":"NMRZone.js","sourceRoot":"","sources":["../../src/
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1
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+
{"version":3,"file":"NMRZone.js","sourceRoot":"","sources":["../../src/xyz/NMRZone.ts"],"names":[],"mappings":""}
|
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@@ -16,7 +16,7 @@ const smallFilter = [
|
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16
16
|
[0, 1, 3, 7, 7, 7, 3, 1, 0],
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17
17
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[0, 0, 1, 2, 2, 2, 1, 0, 0],
|
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18
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|
];
|
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-
export function
|
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19
|
+
export function xyzAutoZonesPicking(spectraData, options) {
|
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20
20
|
let { sizeToPad = 14, realTopDetection = true, thresholdFactor = 0.5, nuclei = ['1H', '1H'], observedFrequencies, enhanceSymmetry = false, clean = true, maxPercentCutOff = 0.03, tolerances = [24, 24], convolutionByFFT = true, kernel: kernelOptions, } = options;
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21
21
|
if (!Array.isArray(observedFrequencies) &&
|
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22
22
|
!ArrayBuffer.isView(observedFrequencies)) {
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@@ -78,7 +78,40 @@ export function xyzAutoPeaksPicking(spectraData, options) {
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78
78
|
if (enhanceSymmetry) {
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79
79
|
signals = PeakOptimizer.enhanceSymmetry(signals);
|
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80
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|
}
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81
|
-
return signals;
|
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81
|
+
return formatZones(signals);
|
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82
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+
}
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83
|
+
function formatZones(signals) {
|
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84
|
+
let zones = [];
|
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85
|
+
for (const signal of signals) {
|
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86
|
+
let minMax1 = [Number.MAX_VALUE, 0];
|
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87
|
+
let minMax2 = [Number.MAX_VALUE, 0];
|
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88
|
+
for (const peak of signal.peaks || []) {
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89
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+
if (peak.minX < minMax1[0]) {
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90
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+
minMax1[0] = peak.minX;
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91
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+
}
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92
|
+
if (peak.maxX > minMax1[1]) {
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93
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+
minMax1[1] = peak.maxX;
|
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94
|
+
}
|
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95
|
+
if (peak.minY < minMax2[0]) {
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96
|
+
minMax2[0] = peak.minY;
|
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97
|
+
}
|
|
98
|
+
if (peak.maxY > minMax2[1]) {
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99
|
+
minMax2[1] = peak.maxY;
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100
|
+
}
|
|
101
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+
}
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102
|
+
zones.push({
|
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103
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+
x: {
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104
|
+
from: minMax1[0],
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105
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+
to: minMax1[1],
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106
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+
},
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+
y: {
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108
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+
from: minMax2[0],
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109
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+
to: minMax2[1],
|
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110
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+
},
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111
|
+
signals: [signal],
|
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112
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+
});
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+
}
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114
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+
return zones;
|
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82
115
|
}
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83
116
|
const createSignals2D = (peaks, options) => {
|
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84
117
|
let { nCols, nRows, absoluteData, originalData, observedFrequencies, tolerances, nuclei, realTopDetection, minY, maxY, minX, maxX, } = options;
|
|
@@ -107,9 +140,6 @@ const createSignals2D = (peaks, options) => {
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107
140
|
peaks[i].maxX = minX + dx * peaks[i].maxX;
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108
141
|
peaks[i].maxY = minY + dy * peaks[i].maxY;
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109
142
|
// Still having problems to correctly detect peaks on those areas. So I'm removing everything there.
|
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110
|
-
if (peaks[i].y < -1 || peaks[i].y >= 210) {
|
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111
|
-
peaks.splice(i, 1);
|
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112
|
-
}
|
|
113
143
|
}
|
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114
144
|
// The connectivity matrix is an square and symmetric matrix, so we'll only store the upper diagonal in an
|
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115
145
|
// array like form
|
|
@@ -143,8 +173,6 @@ const createSignals2D = (peaks, options) => {
|
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143
173
|
},
|
|
144
174
|
};
|
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145
175
|
let peaks2D = [];
|
|
146
|
-
let minMax1 = [Number.MAX_VALUE, 0];
|
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147
|
-
let minMax2 = [Number.MAX_VALUE, 0];
|
|
148
176
|
let sumZ = 0;
|
|
149
177
|
for (let jPeak = 0; jPeak < cluster.length; jPeak++) {
|
|
150
178
|
if (cluster[jPeak] === 1) {
|
|
@@ -152,22 +180,8 @@ const createSignals2D = (peaks, options) => {
|
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|
152
180
|
signal.x.delta += peaks[jPeak].x * peaks[jPeak].z;
|
|
153
181
|
signal.y.delta += peaks[jPeak].y * peaks[jPeak].z;
|
|
154
182
|
sumZ += peaks[jPeak].z;
|
|
155
|
-
if (peaks[jPeak].minX < minMax1[0]) {
|
|
156
|
-
minMax1[0] = peaks[jPeak].minX;
|
|
157
|
-
}
|
|
158
|
-
if (peaks[jPeak].maxX > minMax1[1]) {
|
|
159
|
-
minMax1[1] = peaks[jPeak].maxX;
|
|
160
|
-
}
|
|
161
|
-
if (peaks[jPeak].minY < minMax2[0]) {
|
|
162
|
-
minMax2[0] = peaks[jPeak].minY;
|
|
163
|
-
}
|
|
164
|
-
if (peaks[jPeak].maxY > minMax2[1]) {
|
|
165
|
-
minMax2[1] = peaks[jPeak].maxY;
|
|
166
|
-
}
|
|
167
183
|
}
|
|
168
184
|
}
|
|
169
|
-
signal.x.fromTo = { from: minMax1[0], to: minMax1[1] };
|
|
170
|
-
signal.y.fromTo = { from: minMax2[0], to: minMax2[1] };
|
|
171
185
|
signal.x.delta /= sumZ;
|
|
172
186
|
signal.y.delta /= sumZ;
|
|
173
187
|
signal.peaks = peaks2D;
|
|
@@ -205,4 +219,4 @@ const padData = (spectraData, options) => {
|
|
|
205
219
|
maxY: maxY + yOffset * yInterval,
|
|
206
220
|
};
|
|
207
221
|
};
|
|
208
|
-
//# sourceMappingURL=
|
|
222
|
+
//# sourceMappingURL=xyzAutoZonesPicking.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
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@@ -1 +1 @@
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1
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-
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|
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1
|
+
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K,CAAC,EAAE;oBACxB,MAAM,CAAC,OAAO,EAAE,CAAC;oBACjB,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,KAAK;wBAAE,KAAK,CAAC,KAAK,CAAC,CAAC,KAAK,GAAG,IAAI,CAAC;oBACnD,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC;oBAC3B,MAAM,CAAC,MAAM,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;oBACjD,MAAM,CAAC,MAAM,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;oBACjD,IAAI,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;oBACvB,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;wBAClC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC;qBAChC;oBACD,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;wBAClC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC;qBAChC;oBACD,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;wBAClC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC;qBAChC;oBACD,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;wBAClC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC;qBAChC;iBACF;aACF;YAED,MAAM,CAAC,MAAM,GAAG;gBACd,EAAE,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE;gBACpC,EAAE,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE;aACrC,CAAC;YACF,MAAM,CAAC,MAAM,IAAI,IAAI,CAAC;YACtB,MAAM,CAAC,MAAM,IAAI,IAAI,CAAC;YACtB,MAAM,CAAC,MAAM,GAAG,MAAM,CAAC,MAAM,CAAC;YAC9B,MAAM,CAAC,KAAK,GAAG,OAAO,CAAC;YACvB,OAAO,CAAC,IAAI,CAAC,MAAsB,CAAC,CAAC;SACtC;KACF;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "nmr-processing",
|
|
3
|
-
"version": "
|
|
3
|
+
"version": "6.0.1",
|
|
4
4
|
"description": "Pure functions allowing to process NMR spectra.",
|
|
5
5
|
"main": "./lib/index.js",
|
|
6
6
|
"module": "./lib-esm/index.js",
|
|
@@ -16,9 +16,12 @@
|
|
|
16
16
|
"scripts": {
|
|
17
17
|
"clean": "rimraf lib lib-esm",
|
|
18
18
|
"build": "npm run tsc && cheminfo-build",
|
|
19
|
-
"
|
|
19
|
+
"check-types": "tsc --noEmit",
|
|
20
|
+
"eslint": "eslint src --cache",
|
|
20
21
|
"eslint-fix": "npm run eslint -- --fix",
|
|
21
22
|
"prepack": "npm run tsc",
|
|
23
|
+
"prettier": "prettier --check src",
|
|
24
|
+
"prettier-write": "prettier --write src",
|
|
22
25
|
"test": "npm run test-coverage && npm run eslint",
|
|
23
26
|
"test-coverage": "npm run test-only -- --coverage",
|
|
24
27
|
"test-only": "jest",
|
|
@@ -46,45 +49,45 @@
|
|
|
46
49
|
"trailingComma": "all"
|
|
47
50
|
},
|
|
48
51
|
"devDependencies": {
|
|
49
|
-
"@types/jest": "^27.0.
|
|
52
|
+
"@types/jest": "^27.0.3",
|
|
50
53
|
"cheminfo-build": "^1.1.11",
|
|
51
|
-
"cheminfo-types": "^0.
|
|
52
|
-
"eslint": "^8.
|
|
53
|
-
"eslint-config-cheminfo-typescript": "^10.
|
|
54
|
+
"cheminfo-types": "^0.9.1",
|
|
55
|
+
"eslint": "^8.4.1",
|
|
56
|
+
"eslint-config-cheminfo-typescript": "^10.2.4",
|
|
54
57
|
"esm": "^3.2.25",
|
|
55
|
-
"jest": "^27.
|
|
58
|
+
"jest": "^27.4.5",
|
|
56
59
|
"jest-matcher-deep-close-to": "^3.0.2",
|
|
57
60
|
"md5": "^2.3.0",
|
|
58
61
|
"ml-array-median": "^1.1.5",
|
|
59
62
|
"nmr-xy-testdata": "^0.2.1",
|
|
60
63
|
"openchemlib": "^7.4.3",
|
|
61
|
-
"prettier": "^2.
|
|
64
|
+
"prettier": "^2.5.1",
|
|
62
65
|
"rimraf": "^3.0.2",
|
|
63
|
-
"ts-jest": "^27.
|
|
64
|
-
"typescript": "^4.4
|
|
66
|
+
"ts-jest": "^27.1.1",
|
|
67
|
+
"typescript": "^4.5.4"
|
|
65
68
|
},
|
|
66
69
|
"dependencies": {
|
|
67
70
|
"assign-deep": "^1.0.1",
|
|
68
71
|
"binary-search": "^1.3.6",
|
|
69
72
|
"cross-fetch": "^3.1.4",
|
|
70
73
|
"form-data": "^4.0.0",
|
|
71
|
-
"is-any-array": "^
|
|
74
|
+
"is-any-array": "^2.0.0",
|
|
72
75
|
"ml-array-mean": "^1.1.5",
|
|
73
76
|
"ml-array-rescale": "^1.3.6",
|
|
74
77
|
"ml-array-sequential-fill": "^1.1.7",
|
|
75
78
|
"ml-array-sum": "^1.1.5",
|
|
76
|
-
"ml-gsd": "^
|
|
79
|
+
"ml-gsd": "^9.0.4",
|
|
77
80
|
"ml-hclust": "^3.1.0",
|
|
78
81
|
"ml-levenberg-marquardt": "^3.1.1",
|
|
79
|
-
"ml-matrix": "^6.8.
|
|
82
|
+
"ml-matrix": "^6.8.2",
|
|
80
83
|
"ml-matrix-convolution": "^1.0.0",
|
|
81
84
|
"ml-matrix-peaks-finder": "^1.0.0",
|
|
82
|
-
"ml-peak-shape-generator": "^
|
|
85
|
+
"ml-peak-shape-generator": "^4.0.1",
|
|
83
86
|
"ml-simple-clustering": "^0.1.0",
|
|
84
87
|
"ml-sparse-matrix": "^2.1.0",
|
|
85
|
-
"ml-spectra-processing": "^
|
|
88
|
+
"ml-spectra-processing": "^7.0.0",
|
|
86
89
|
"ml-tree-set": "^0.1.1",
|
|
87
|
-
"openchemlib-utils": "^1.
|
|
88
|
-
"spectrum-generator": "^
|
|
90
|
+
"openchemlib-utils": "^1.8.0",
|
|
91
|
+
"spectrum-generator": "^6.0.2"
|
|
89
92
|
}
|
|
90
93
|
}
|
|
@@ -6,9 +6,12 @@ import {
|
|
|
6
6
|
predictCarbon,
|
|
7
7
|
PredictCarbonOptions,
|
|
8
8
|
} from '../prediction/predictCarbon';
|
|
9
|
-
import type { NMRSignal1D } from '../
|
|
9
|
+
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
10
10
|
|
|
11
|
-
import type {
|
|
11
|
+
import type {
|
|
12
|
+
NMRSignal1DWithAtomsAndDiaIDs,
|
|
13
|
+
Targets,
|
|
14
|
+
} from './get1HAssignments';
|
|
12
15
|
import { RestrictionByCS, buildAssignments } from './utils/buildAssignments';
|
|
13
16
|
import generateID from './utils/generateID';
|
|
14
17
|
|
|
@@ -6,8 +6,8 @@ import {
|
|
|
6
6
|
predictProton,
|
|
7
7
|
PredictProtonOptions,
|
|
8
8
|
} from '../prediction/predictProton';
|
|
9
|
-
import {
|
|
10
|
-
import
|
|
9
|
+
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
10
|
+
import { MakeMandatory } from '../utilities/MakeMandatory';
|
|
11
11
|
|
|
12
12
|
import { buildAssignments, RestrictionByCS } from './utils/buildAssignments';
|
|
13
13
|
import generateID from './utils/generateID';
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import { Molecule } from 'openchemlib';
|
|
2
2
|
|
|
3
|
-
import type { NMRRange } from '
|
|
4
|
-
import type { NMRZone } from '
|
|
3
|
+
import type { NMRRange } from '../xy/NMRRange';
|
|
4
|
+
import type { NMRZone } from '../xyz/NMRZone';
|
|
5
5
|
|
|
6
6
|
export interface NMRAssignmentType {
|
|
7
7
|
/**
|