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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import type { NMRSignal1D } from '
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import type { SpinSystem } from '
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import type { NMRSignal1D } from '../NMRSignal1D';
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import type { SpinSystem } from '../spinSystem';
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export declare function signalsToSpinSystem(signals: NMRSignal1D[]): SpinSystem;
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import type { SpinSystem } from '../spinSystem';
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spinSystem: SpinSystem, options?: Simulate1DOptions): DataXY;
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{"version":3,"file":"simulate1D.js","sourceRoot":"","sources":["../../../src/signals/simulation/simulate1D.ts"],"names":[],"mappings":";;;;;AAAA,kEAAyC;
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+
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@@ -1 +1 @@
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{"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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{"version":3,"file":"MakeMandatory.js","sourceRoot":"","sources":["../../src/utilities/MakeMandatory.ts"],"names":[],"mappings":""}
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1
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-
{"version":3,"file":"joinPatterns.js","sourceRoot":"","sources":["../../src/utilities/joinPatterns.ts"],"names":[],"mappings":";;;AAAA,oEAAiE;AACjE,gEAA6D;
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1
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{"version":3,"file":"joinPatterns.js","sourceRoot":"","sources":["../../src/utilities/joinPatterns.ts"],"names":[],"mappings":";;;AAAA,oEAAiE;AACjE,gEAA6D;AAE7D,SAAgB,YAAY,CAAC,QAAkB;IAC7C,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,CAAC,CAAC,GAAG,EAAE,OAAO,EAAE,EAAE;QAC3C,IAAI,KAAK,CAAC,+BAAc,CAAC,OAAO,CAAC,CAAC,EAAE;YAClC,MAAM,IAAI,KAAK,CACb,WAAW,OAAO,cAAc,MAAM,CAAC,IAAI,CAAC,+BAAc,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CACxE,CAAC;SACH;QACD,OAAO,GAAG,GAAG,+BAAc,CAAC,OAAO,CAAC,CAAC;IACvC,CAAC,EAAE,CAAC,CAAC,CAAC;IAEN,IAAI,CAAC,mCAAgB,CAAC,GAAG,CAAC,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,OAAO,mCAAgB,CAAC,GAAG,CAAC,CAAC;AAC/B,CAAC;AAfD,oCAeC"}
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-
import type { NMRRange } from '../
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import type { NMRRange } from '../xy/NMRRange';
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export declare function resurrectRange(part: string, options?: any): NMRRange | undefined;
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{"version":3,"file":"NMRRange.js","sourceRoot":"","sources":["../../src/
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{"version":3,"file":"NMRRange.js","sourceRoot":"","sources":["../../src/xy/NMRRange.ts"],"names":[],"mappings":""}
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1
1
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import { DataXY } from 'cheminfo-types';
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import type {
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interface
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/**
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* Noise threshold in spectrum y units. Default is three/thresholdFactor times the absolute median of data.y.
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* @default `median(data.y) * (options.thresholdFactor || 3)`
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*/
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noiseLevel?: number;
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/**
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* Threshold to determine if a given peak should be considered as a noise, bases on its relative height compared to the highest peak.
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* @default 0.01
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*/
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minMaxRatio: number;
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/**
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* If broadRatio is higher than 0, then all the peaks which second derivative smaller than broadRatio * maxAbsSecondDerivative will be marked with the soft mask equal to true.
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* @default 0.00025
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*/
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broadRatio: number;
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/**
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* Select the peak intensities from a smoothed version of the independent variables.
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* @default true
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*/
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smoothY: boolean;
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import type { Peak1D, GSDOptions, OptimizePeaksOptions, JoinBroadPeaksOptions } from 'ml-gsd';
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export interface IGetPeakListOptions extends GSDOptions, OptimizePeaksOptions, JoinBroadPeaksOptions {
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4
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/**
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5
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* If it is true, the peaks parameters will be optimized.
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* @default false
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*/
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optimize: boolean;
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/**
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* factor to determine the width at the moment to group the peaks in signals in 'GSD.optimizePeaks' function.
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* @default 4
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*/
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factorWidth: number;
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/**
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* if it is true, it optimizes the x and intensity by extrapolation.
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*/
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-
realTopDetection: boolean;
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-
/**
|
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-
* options to shape used to adapt the FWHM
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-
* @default {kind:'gaussian'}
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*/
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shape: {
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kind: string;
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};
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/**
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* options for optimization step, kind represent the algorithm
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-
* @default {kind:'lm'}
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-
*/
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-
optimization: {
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-
kind: string;
|
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|
-
};
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/**
|
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53
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-
* Threshold to determine if some peak is candidate to clustering into range.
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-
* @default 0.25
|
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55
|
-
*/
|
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-
broadWidth: number;
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-
/**
|
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58
|
-
* Options for savitz Golay
|
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59
|
-
*/
|
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|
-
sgOptions: {
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61
|
-
windowSize: number;
|
|
62
|
-
polynomial: number;
|
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-
};
|
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64
9
|
}
|
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65
|
-
export interface OptionsXYAutoPeaksPicking extends Partial<
|
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10
|
+
export interface OptionsXYAutoPeaksPicking extends Partial<IGetPeakListOptions> {
|
|
66
11
|
/**
|
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67
12
|
* Low limit value in the x axis to extract a sub set of points from the input data.
|
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68
13
|
*/
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@@ -87,5 +32,4 @@ export interface OptionsXYAutoPeaksPicking extends Partial<OptionsGetPeakList> {
|
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87
32
|
*/
|
|
88
33
|
useSanPlot?: boolean;
|
|
89
34
|
}
|
|
90
|
-
export declare function xyAutoPeaksPicking(data: DataXY, options?: OptionsXYAutoPeaksPicking):
|
|
91
|
-
export {};
|
|
35
|
+
export declare function xyAutoPeaksPicking(data: DataXY, options?: OptionsXYAutoPeaksPicking): Peak1D[];
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|
@@ -36,14 +36,14 @@ function getPeakList(data, options) {
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36
|
shape,
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37
37
|
sgOptions,
|
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38
38
|
minMaxRatio,
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-
broadRatio,
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40
39
|
noiseLevel,
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41
40
|
smoothY,
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41
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realTopDetection,
|
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43
42
|
});
|
|
44
43
|
if (broadWidth) {
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45
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-
peakList = (0, ml_gsd_1.joinBroadPeaks)(peakList, {
|
|
46
|
-
|
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44
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+
peakList = (0, ml_gsd_1.joinBroadPeaks)(data, peakList, {
|
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+
broadRatio,
|
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46
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+
broadWidth,
|
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47
47
|
shape,
|
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48
48
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optimization,
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});
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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,mCAA4D;
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1
|
+
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":";;;AACA,mCAA4D;AAO5D,iEAI+B;AAqD/B,SAAgB,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,IAAA,iCAAS,EAAC,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;AAlDD,gDAkDC;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,IAAA,YAAG,EAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,IAAA,uBAAc,EAAC,IAAI,EAAE,QAAQ,EAAE;YACxC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,IAAI,QAAQ,EAAE;QACZ,QAAQ,GAAG,IAAA,sBAAa,EAAC,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,IAAA,qCAAa,EAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,IAAA,uCAAe,EAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC"}
|
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@@ -1,6 +1,6 @@
|
|
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1
|
+
import type { DataXY } from 'cheminfo-types';
|
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1
2
|
import type { OptionsPeaksFilterImpurities } from '../peaks/peaksFilterImpurities';
|
|
2
3
|
import { OptionsPeaksToRanges } from '../peaks/peaksToRanges';
|
|
3
|
-
import type { XYNumberArray } from '../types/XYNumberArray';
|
|
4
4
|
import type { OptionsXYAutoPeaksPicking } from './xyAutoPeaksPicking';
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5
5
|
interface OptionsXYAutoRangesPicking {
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6
6
|
peakPicking?: OptionsXYAutoPeaksPicking;
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@@ -10,5 +10,5 @@ interface OptionsXYAutoRangesPicking {
|
|
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10
10
|
/**
|
|
11
11
|
* Detect peaks, optimize parameters and compile multiplicity if required.
|
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12
12
|
*/
|
|
13
|
-
export declare function xyAutoRangesPicking(data:
|
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13
|
+
export declare function xyAutoRangesPicking(data: DataXY, options?: OptionsXYAutoRangesPicking): import("./NMRRange").NMRRange[];
|
|
14
14
|
export {};
|
|
@@ -1 +1 @@
|
|
|
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,0EAAuE;AAEvE,0DAA6E;AAE7E,6DAA0D;AAS1D;;GAEG;AACH,SAAgB,mBAAmB,CACjC,IAAY,EACZ,UAAsC,EAAE;IAExC,IAAI,KAAK,GAAG,IAAA,uCAAkB,EAAC,IAAI,EAAE,OAAO,CAAC,WAAW,CAAC,CAAC;IAC1D,KAAK,GAAG,IAAA,6CAAqB,EAAC,KAAK,EAAE,OAAO,CAAC,UAAU,CAAC,CAAC;IACzD,OAAO,IAAA,6BAAa,EAAC,IAAI,EAAE,KAAK,EAAE,OAAO,CAAC,MAAM,CAAC,CAAC;AACpD,CAAC;AAPD,kDAOC"}
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@@ -1,20 +1,19 @@
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|
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1
|
-
import type {
|
|
1
|
+
import type { FromTo } from 'cheminfo-types';
|
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2
|
+
import type { Peak2D } from 'ml-matrix-peaks-finder';
|
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2
3
|
export interface Signal2DAxisData {
|
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3
4
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nucleus?: string;
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4
5
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delta: number;
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5
6
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resolution?: number;
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6
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atoms?: number[];
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7
8
|
diaIDs?: string[];
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8
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-
fromTo?: {
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9
|
-
from: number;
|
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10
|
-
to: number;
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11
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-
};
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12
9
|
}
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13
10
|
export interface NMRSignal2D {
|
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14
11
|
x: Signal2DAxisData;
|
|
15
12
|
y: Signal2DAxisData;
|
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13
|
+
j?: {
|
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14
|
+
pathLength?: number | FromTo;
|
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15
|
+
};
|
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16
16
|
id?: string;
|
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17
|
-
peaks?:
|
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17
|
+
peaks?: Peak2D[];
|
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18
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|
kind?: string;
|
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19
|
-
_highlight?: (number | string)[];
|
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20
19
|
}
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File without changes
|
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@@ -1 +1 @@
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|
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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":""}
|
|
File without changes
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"NMRZone.js","sourceRoot":"","sources":["../../src/
|
|
1
|
+
{"version":3,"file":"NMRZone.js","sourceRoot":"","sources":["../../src/xyz/NMRZone.ts"],"names":[],"mappings":""}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
|
+
import { NMRZone } from '..';
|
|
1
2
|
import type { GetKernelOptions } from '../peaks/util/getKernel';
|
|
2
|
-
import type { NMRSignal2D } from '../types/NMRSignal2D';
|
|
3
3
|
export interface Data2D {
|
|
4
4
|
z: number[][] | Float64Array[];
|
|
5
5
|
minX: number;
|
|
@@ -7,7 +7,7 @@ export interface Data2D {
|
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|
7
7
|
minY: number;
|
|
8
8
|
maxY: number;
|
|
9
9
|
}
|
|
10
|
-
export interface
|
|
10
|
+
export interface XYZAutoZonesPickingOptions {
|
|
11
11
|
/**
|
|
12
12
|
* max number of points in any dimension to pad the input data, this is needed to avoid lost peaks when the input matrix is too small.
|
|
13
13
|
* @default 14
|
|
@@ -62,7 +62,7 @@ export interface XYZAutoPeaksPickingOptions {
|
|
|
62
62
|
*/
|
|
63
63
|
kernel?: GetKernelOptions;
|
|
64
64
|
}
|
|
65
|
-
export declare function
|
|
65
|
+
export declare function xyzAutoZonesPicking(spectraData: Data2D, options: XYZAutoZonesPickingOptions): NMRZone[];
|
|
66
66
|
/**
|
|
67
67
|
* This function converts a set of 2D-peaks in 2D-signals. Each signal could be composed
|
|
68
68
|
* of many 2D-peaks, and it has some additional information related to the NMR spectrum.
|
|
@@ -22,7 +22,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
|
|
|
22
22
|
return (mod && mod.__esModule) ? mod : { "default": mod };
|
|
23
23
|
};
|
|
24
24
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
25
|
-
exports.
|
|
25
|
+
exports.xyzAutoZonesPicking = void 0;
|
|
26
26
|
const ml_matrix_1 = require("ml-matrix");
|
|
27
27
|
const convolution = __importStar(require("ml-matrix-convolution"));
|
|
28
28
|
const matrixPeakFinders = __importStar(require("ml-matrix-peaks-finder"));
|
|
@@ -41,7 +41,7 @@ const smallFilter = [
|
|
|
41
41
|
[0, 1, 3, 7, 7, 7, 3, 1, 0],
|
|
42
42
|
[0, 0, 1, 2, 2, 2, 1, 0, 0],
|
|
43
43
|
];
|
|
44
|
-
function
|
|
44
|
+
function xyzAutoZonesPicking(spectraData, options) {
|
|
45
45
|
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;
|
|
46
46
|
if (!Array.isArray(observedFrequencies) &&
|
|
47
47
|
!ArrayBuffer.isView(observedFrequencies)) {
|
|
@@ -103,9 +103,42 @@ function xyzAutoPeaksPicking(spectraData, options) {
|
|
|
103
103
|
if (enhanceSymmetry) {
|
|
104
104
|
signals = PeakOptimizer.enhanceSymmetry(signals);
|
|
105
105
|
}
|
|
106
|
-
return signals;
|
|
106
|
+
return formatZones(signals);
|
|
107
|
+
}
|
|
108
|
+
exports.xyzAutoZonesPicking = xyzAutoZonesPicking;
|
|
109
|
+
function formatZones(signals) {
|
|
110
|
+
let zones = [];
|
|
111
|
+
for (const signal of signals) {
|
|
112
|
+
let minMax1 = [Number.MAX_VALUE, 0];
|
|
113
|
+
let minMax2 = [Number.MAX_VALUE, 0];
|
|
114
|
+
for (const peak of signal.peaks || []) {
|
|
115
|
+
if (peak.minX < minMax1[0]) {
|
|
116
|
+
minMax1[0] = peak.minX;
|
|
117
|
+
}
|
|
118
|
+
if (peak.maxX > minMax1[1]) {
|
|
119
|
+
minMax1[1] = peak.maxX;
|
|
120
|
+
}
|
|
121
|
+
if (peak.minY < minMax2[0]) {
|
|
122
|
+
minMax2[0] = peak.minY;
|
|
123
|
+
}
|
|
124
|
+
if (peak.maxY > minMax2[1]) {
|
|
125
|
+
minMax2[1] = peak.maxY;
|
|
126
|
+
}
|
|
127
|
+
}
|
|
128
|
+
zones.push({
|
|
129
|
+
x: {
|
|
130
|
+
from: minMax1[0],
|
|
131
|
+
to: minMax1[1],
|
|
132
|
+
},
|
|
133
|
+
y: {
|
|
134
|
+
from: minMax2[0],
|
|
135
|
+
to: minMax2[1],
|
|
136
|
+
},
|
|
137
|
+
signals: [signal],
|
|
138
|
+
});
|
|
139
|
+
}
|
|
140
|
+
return zones;
|
|
107
141
|
}
|
|
108
|
-
exports.xyzAutoPeaksPicking = xyzAutoPeaksPicking;
|
|
109
142
|
const createSignals2D = (peaks, options) => {
|
|
110
143
|
let { nCols, nRows, absoluteData, originalData, observedFrequencies, tolerances, nuclei, realTopDetection, minY, maxY, minX, maxX, } = options;
|
|
111
144
|
let [nucleusX, nucleusY] = nuclei;
|
|
@@ -133,9 +166,6 @@ const createSignals2D = (peaks, options) => {
|
|
|
133
166
|
peaks[i].maxX = minX + dx * peaks[i].maxX;
|
|
134
167
|
peaks[i].maxY = minY + dy * peaks[i].maxY;
|
|
135
168
|
// Still having problems to correctly detect peaks on those areas. So I'm removing everything there.
|
|
136
|
-
if (peaks[i].y < -1 || peaks[i].y >= 210) {
|
|
137
|
-
peaks.splice(i, 1);
|
|
138
|
-
}
|
|
139
169
|
}
|
|
140
170
|
// The connectivity matrix is an square and symmetric matrix, so we'll only store the upper diagonal in an
|
|
141
171
|
// array like form
|
|
@@ -169,8 +199,6 @@ const createSignals2D = (peaks, options) => {
|
|
|
169
199
|
},
|
|
170
200
|
};
|
|
171
201
|
let peaks2D = [];
|
|
172
|
-
let minMax1 = [Number.MAX_VALUE, 0];
|
|
173
|
-
let minMax2 = [Number.MAX_VALUE, 0];
|
|
174
202
|
let sumZ = 0;
|
|
175
203
|
for (let jPeak = 0; jPeak < cluster.length; jPeak++) {
|
|
176
204
|
if (cluster[jPeak] === 1) {
|
|
@@ -178,22 +206,8 @@ const createSignals2D = (peaks, options) => {
|
|
|
178
206
|
signal.x.delta += peaks[jPeak].x * peaks[jPeak].z;
|
|
179
207
|
signal.y.delta += peaks[jPeak].y * peaks[jPeak].z;
|
|
180
208
|
sumZ += peaks[jPeak].z;
|
|
181
|
-
if (peaks[jPeak].minX < minMax1[0]) {
|
|
182
|
-
minMax1[0] = peaks[jPeak].minX;
|
|
183
|
-
}
|
|
184
|
-
if (peaks[jPeak].maxX > minMax1[1]) {
|
|
185
|
-
minMax1[1] = peaks[jPeak].maxX;
|
|
186
|
-
}
|
|
187
|
-
if (peaks[jPeak].minY < minMax2[0]) {
|
|
188
|
-
minMax2[0] = peaks[jPeak].minY;
|
|
189
|
-
}
|
|
190
|
-
if (peaks[jPeak].maxY > minMax2[1]) {
|
|
191
|
-
minMax2[1] = peaks[jPeak].maxY;
|
|
192
|
-
}
|
|
193
209
|
}
|
|
194
210
|
}
|
|
195
|
-
signal.x.fromTo = { from: minMax1[0], to: minMax1[1] };
|
|
196
|
-
signal.y.fromTo = { from: minMax2[0], to: minMax2[1] };
|
|
197
211
|
signal.x.delta /= sumZ;
|
|
198
212
|
signal.y.delta /= sumZ;
|
|
199
213
|
signal.peaks = peaks2D;
|
|
@@ -231,4 +245,4 @@ const padData = (spectraData, options) => {
|
|
|
231
245
|
maxY: maxY + yOffset * yInterval,
|
|
232
246
|
};
|
|
233
247
|
};
|
|
234
|
-
//# sourceMappingURL=
|
|
248
|
+
//# sourceMappingURL=xyzAutoZonesPicking.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
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@@ -1,5 +1,5 @@
|
|
|
1
1
|
import type { JAxisKeys } from '../peaks/util/jAnalyzer';
|
|
2
|
-
import type { NMRSignal2D } from '
|
|
2
|
+
import type { NMRSignal2D } from './NMRSignal2D';
|
|
3
3
|
interface CompilePatternOptions {
|
|
4
4
|
observedFrequencies?: number[] | Float64Array;
|
|
5
5
|
tolerances?: number[] | Float64Array;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzJResAnalyzer.js","sourceRoot":"","sources":["../../src/xyz/xyzJResAnalyzer.ts"],"names":[],"mappings":";;;;;;
|
|
1
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+
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@@ -1 +1 @@
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1
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1
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