nmr-processing 5.0.0 → 6.0.3
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/{types → peaks}/NMRPeak1D.d.ts +0 -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.map +1 -1
- package/lib/peaks/peaksToRanges.d.ts +2 -2
- package/lib/peaks/util/determineRealTop.d.ts +2 -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 +4 -3
- 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 +2 -2
- 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/getPredictions.js +1 -1
- package/lib/prediction/utils/getPredictions.js.map +1 -1
- 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/rangesToACS.js +8 -9
- package/lib/ranges/rangesToACS.js.map +1 -1
- package/lib/ranges/rangesToXY.d.ts +1 -1
- 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 +1 -1
- package/lib/signals/simulation/signalsToSpinSystem.d.ts +2 -2
- package/lib/signals/simulation/simulate1D.d.ts +1 -1
- package/lib/signals/simulation/simulate1D.js +2 -1
- 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 +2 -2
- package/lib/xy/xyAutoRangesPicking.d.ts +2 -2
- package/lib/xy/xyAutoRangesPicking.js.map +1 -1
- package/lib/{types → xyz}/NMRSignal2D.d.ts +6 -5
- 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 -26
- 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.map +1 -1
- package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
- package/lib-esm/peaks/util/jAnalyzer.js +4 -3
- 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 +2 -2
- 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/getPredictions.js +1 -1
- package/lib-esm/prediction/utils/getPredictions.js.map +1 -1
- package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
- package/lib-esm/ranges/rangesToACS.js +8 -9
- package/lib-esm/ranges/rangesToACS.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 +2 -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/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 -24
- package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -0
- package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
- package/package.json +27 -36
- 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/{types → peaks}/NMRPeak1D.ts +0 -0
- package/src/peaks/peaksFilterImpurities.ts +2 -1
- package/src/peaks/peaksToRanges.ts +4 -4
- package/src/peaks/util/determineRealTop.ts +3 -4
- package/src/peaks/util/jAnalyzer.ts +9 -9
- 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 +5 -4
- 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 +4 -4
- package/src/prediction/utils/predict2D.ts +4 -4
- package/src/prediction/utils/queryByHOSE.ts +2 -2
- package/src/ranges/rangesToACS.ts +20 -13
- package/src/ranges/rangesToXY.ts +3 -3
- 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 +4 -4
- package/src/signals/simulation/signalsToSpinSystem.ts +4 -4
- package/src/signals/simulation/simulate1D.ts +3 -2
- 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 +6 -6
- package/src/xy/xyAutoRangesPicking.ts +3 -2
- package/src/{types → xyz}/NMRSignal2D.ts +6 -6
- package/src/xyz/NMRZone.ts +10 -0
- package/src/xyz/{xyzAutoPeaksPicking.ts → xyzAutoZonesPicking.ts} +44 -29
- package/src/xyz/xyzJResAnalyzer.ts +7 -6
- package/CHANGELOG.md +0 -572
- 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/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/NMRZone.ts +0 -10
- package/src/types/XYNumberArray.ts +0 -4
- package/src/types/prediction2D.ts +0 -0
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{"version":3,"file":"splitSpinSystem.js","sourceRoot":"","sources":["../../../src/signals/simulation/splitSpinSystem.ts"],"names":[],"mappings":";;;AAAA,yCAAkC;AAElC,yCAAmC;AAenC,SAAgB,eAAe,CAC7B,UAAsB,EACtB,UAAkC,EAAE;IAEpC,IAAI,EAAE,cAAc,EAAE,iBAAiB,EAAE,YAAY,EAAE,GAAG,UAAU,CAAC;IACrE,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,cAAc,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IACtD,IAAI,KAAK,GAAG,cAAc,CAAC,cAAc,EAAE,iBAAiB,EAAE,SAAS,CAAC,CAAC;IACzE,IAAI,YAAY,GAAG,IAAA,iBAAK,EAAC,KAAK,EAAE,EAAE,MAAM,EAAE,QAAQ,EAAE,gBAAgB,EAAE,IAAI,EAAE,CAAC,CAAC;IAC9E,IAAI,WAAW,GAAsB,EAAE,CAAC;IACxC,IAAI,MAAM,GAAG,cAAc,CAAC,MAAM,CAAC;IACnC,YAAY,CAAC,YAAY,EAAE,WAAW,EAAE;QACtC,cAAc;QACd,KAAK,EAAE,KAAK;QACZ,MAAM;QACN,YAAY;KACb,CAAC,CAAC;IACH,IAAI,cAAc,GAAG,aAAa,CAAC,WAAW,EAAE,cAAc,CAAC,CAAC;IAChE,IAAI,SAAS,GAAG,cAAc,CAAC,MAAM,CAAC;IACtC,IAAI,QAAQ,GAAG,IAAI,KAAK,CAAC,SAAS,CAAC,CAAC;IACpC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,EAAE,CAAC,EAAE,EAAE;QAClC,QAAQ,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;YAC/B,IAAI,OAAO,GAAG,cAAc,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YACnC,IAAI,OAAO,KAAK,CAAC;gBAAE,SAAS;YAC5B,QAAQ,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,OAAO,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC9C;KACF;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AA7BD,0CA6BC;AASD,SAAS,YAAY,CACnB,OAAgB,EAChB,WAA8B,EAC9B,OAA4B;IAE5B,IAAI,EAAE,cAAc,EAAE,KAAK,EAAE,MAAM,EAAE,YAAY,EAAE,GAAG,OAAO,CAAC;IAC9D,IAAI,CAAC,KAAK,IAAI,OAAO,CAAC,IAAI,IAAI,cAAc,EAAE;QAC5C,WAAW,CAAC,IAAI,CAAC,UAAU,CAAC,OAAO,CAAC,OAAO,EAAE,EAAE,MAAM,CAAC,CAAC,CAAC;KACzD;SAAM;QACL,KAAK,IAAI,KAAK,IAAI,OAAO,CAAC,QAAQ,EAAE;YAClC,IAAI,KAAK,CAAC,IAAI,IAAI,cAAc,EAAE;gBAChC,IAAI,OAAO,GAAG,UAAU,CAAC,KAAK,CAAC,OAAO,EAAE,EAAE,MAAM,CAAC,CAAC;gBAClD,2EAA2E;gBAC3E,IAAI,KAAK,GAAG,CAAC,CAAC;gBACd,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;oBAC/B,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;wBACpB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;4BAC/B,IAAI,YAAY,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;gCACpD,OAAO,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gCAChB,KAAK,EAAE,CAAC;6BACT;yBACF;wBACD,KAAK,EAAE,CAAC;qBACT;iBACF;gBACD,IAAI,KAAK,IAAI,cAAc,EAAE;oBAC3B,WAAW,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;iBAC3B;qBAAM;oBACL,IAAI,KAAK,CAAC,KAAK,GAAG,CAAC,EAAE;wBACnB,YAAY,CAAC,KAAK,EAAE,WAAW,EAAE;4BAC/B,cAAc;4BACd,KAAK,EAAE,IAAI;4BACX,MAAM;4BACN,YAAY;yBACb,CAAC,CAAC;qBACJ;yBAAM;wBACL,iGAAiG;wBACjG,OAAO,CAAC,KAAK,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC;wBACzB,WAAW,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;qBAC3B;iBACF;aACF;iBAAM;gBACL,YAAY,CAAC,KAAK,EAAE,WAAW,EAAE;oBAC/B,cAAc;oBACd,KAAK,EAAE,KAAK;oBACZ,MAAM;oBACN,YAAY;iBACb,CAAC,CAAC;aACJ;SACF;KACF;AACH,CAAC;AAED,SAAS,cAAc,CACrB,cAAwB,EACxB,iBAAyB,EACzB,SAAiB;IAEjB,IAAI,KAAK,GAAG,iBAAiB,CAAC,IAAI,CAAC;IACnC,IAAI,QAAQ,GAAG,iBAAiB,CAAC,OAAO,CAAC;IACzC,IAAI,KAAK,GAAG,kBAAM,CAAC,KAAK,CAAC,KAAK,EAAE,KAAK,CAAC,CAAC;IACvC,2GAA2G;IAC3G,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,EAAE,CAAC,EAAE,EAAE;QAC9B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,IAAI,OAAO,GAAG,iBAAiB,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;YAC1C,IAAI,cAAc,CAAC,CAAC,CAAC,GAAG,cAAc,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;gBAC/C,IAAI,KAAK,GACP,CAAC;oBACD,IAAI,CAAC,GAAG,CACN,OAAO,GAAG,CAAC,CAAC,cAAc,CAAC,CAAC,CAAC,GAAG,cAAc,CAAC,CAAC,CAAC,CAAC,GAAG,SAAS,CAAC,CAChE,CAAC;gBACJ,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,CAAC,CAAC;gBACvB,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,CAAC,CAAC;aACxB;iBAAM,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,IAAI,OAAO,KAAK,CAAC,CAAC,EAAE;gBACtC,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;gBACnB,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;aACpB;SACF;KACF;IACD,OAAO,KAAK,CAAC,SAAS,EAAE,CAAC;AAC3B,CAAC;AAED,SAAS,aAAa,CAAC,IAAuB,EAAE,cAAsB;IACpE,KAAK,IAAI,CAAC,GAAG,IAAI,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QACzC,IAAI,QAAQ,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC;QACvB,IAAI,SAAS,GAAG,QAAQ,CAAC,MAAM,CAAC;QAChC,IAAI,KAAK,GAAG,CAAC,CAAC;QAEd,kCAAkC;QAClC,OAAO,KAAK,GAAG,SAAS,IAAI,QAAQ,CAAC,KAAK,EAAE,CAAC,KAAK,CAAC,CAAC;YAAC,CAAC;QACtD,IAAI,KAAK,IAAI,SAAS;YAAE,SAAS;QAEjC,KAAK,IAAI,CAAC,GAAG,IAAI,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;YAC7C,IAAI,QAAQ,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC;YACvB,gCAAgC;YAChC,IAAI,KAAK,GAAG,CAAC,CAAC;YACd,IAAI,MAAM,GAAG,CAAC,CAAC;YACf,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,SAAS,EAAE,KAAK,EAAE,EAAE;gBAC9C,IAAI,QAAQ,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC;oBAAE,MAAM,EAAE,CAAC;gBACvD,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC;oBAAE,KAAK,EAAE,CAAC;aAC7D;YAED,IAAI,MAAM,GAAG,CAAC,IAAI,KAAK,IAAI,cAAc,EAAE;gBACzC,qCAAqC;gBACrC,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,SAAS,EAAE,KAAK,EAAE,EAAE;oBAC9C,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,EAAE;wBACzB,QAAQ,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC;qBACrB;yBAAM,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,EAAE;wBAC1D,QAAQ,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,CAAC;qBACtB;iBACF;gBACD,IAAI,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;aACnB;SACF;KACF;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AAED,SAAS,UAAU,CAAC,OAAiB,EAAE,MAAc;IACnD,IAAI,OAAO,GAAG,IAAI,UAAU,CAAC,MAAM,CAAC,CAAC;IACrC,KAAK,IAAI,CAAC,IAAI,OAAO,EAAE;QACrB,OAAO,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;KAChB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
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File without changes
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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
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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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@@ -1,2 +1,2 @@
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1
|
-
import type { NMRRange } from '../
|
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1
|
+
import type { NMRRange } from '../xy/NMRRange';
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2
2
|
export declare function resurrectRange(part: string, options?: any): NMRRange | undefined;
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1
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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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@@ -1,6 +1,6 @@
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1
1
|
import { DataXY } from 'cheminfo-types';
|
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2
|
-
import type { Peak1D,
|
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3
|
-
export interface IGetPeakListOptions extends
|
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2
|
+
import type { Peak1D, GSDOptions, OptimizePeaksOptions, JoinBroadPeaksOptions } from 'ml-gsd';
|
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3
|
+
export interface IGetPeakListOptions extends GSDOptions, OptimizePeaksOptions, JoinBroadPeaksOptions {
|
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4
4
|
/**
|
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5
5
|
* If it is true, the peaks parameters will be optimized.
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6
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* @default false
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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';
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2
3
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import { OptionsPeaksToRanges } from '../peaks/peaksToRanges';
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3
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-
import type { XYNumberArray } from '../types/XYNumberArray';
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4
4
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import type { OptionsXYAutoPeaksPicking } from './xyAutoPeaksPicking';
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5
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interface OptionsXYAutoRangesPicking {
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6
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peakPicking?: OptionsXYAutoPeaksPicking;
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@@ -10,5 +10,5 @@ interface OptionsXYAutoRangesPicking {
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10
10
|
/**
|
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11
11
|
* Detect peaks, optimize parameters and compile multiplicity if required.
|
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12
12
|
*/
|
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13
|
-
export declare function xyAutoRangesPicking(data:
|
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13
|
+
export declare function xyAutoRangesPicking(data: DataXY, options?: OptionsXYAutoRangesPicking): import("./NMRRange").NMRRange[];
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14
14
|
export {};
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@@ -1 +1 @@
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1
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-
{"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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@@ -1,18 +1,19 @@
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1
|
-
import type {
|
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1
|
+
import type { FromTo } from 'cheminfo-types';
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2
|
+
import type { Peak2D } from 'ml-matrix-peaks-finder';
|
|
2
3
|
export interface Signal2DAxisData {
|
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3
4
|
nucleus?: string;
|
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4
5
|
delta: number;
|
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5
6
|
resolution?: number;
|
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6
7
|
atoms?: number[];
|
|
7
8
|
diaIDs?: string[];
|
|
8
|
-
from: number;
|
|
9
|
-
to: number;
|
|
10
9
|
}
|
|
11
10
|
export interface NMRSignal2D {
|
|
12
11
|
x: Signal2DAxisData;
|
|
13
12
|
y: Signal2DAxisData;
|
|
13
|
+
j?: {
|
|
14
|
+
pathLength?: number | FromTo;
|
|
15
|
+
};
|
|
14
16
|
id?: string;
|
|
15
|
-
peaks?:
|
|
17
|
+
peaks?: Peak2D[];
|
|
16
18
|
kind?: string;
|
|
17
|
-
_highlight?: (number | string)[];
|
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19
|
}
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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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|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"NMRZone.js","sourceRoot":"","sources":["../../src/
|
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1
|
+
{"version":3,"file":"NMRZone.js","sourceRoot":"","sources":["../../src/xyz/NMRZone.ts"],"names":[],"mappings":""}
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@@ -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 {
|
|
|
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) {
|
|
@@ -178,24 +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.from = minMax1[0];
|
|
196
|
-
signal.y.from = minMax2[0];
|
|
197
|
-
signal.x.to = minMax1[1];
|
|
198
|
-
signal.y.to = minMax2[1];
|
|
199
211
|
signal.x.delta /= sumZ;
|
|
200
212
|
signal.y.delta /= sumZ;
|
|
201
213
|
signal.peaks = peaks2D;
|
|
@@ -233,4 +245,4 @@ const padData = (spectraData, options) => {
|
|
|
233
245
|
maxY: maxY + yOffset * yInterval,
|
|
234
246
|
};
|
|
235
247
|
};
|
|
236
|
-
//# 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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|
+
{"version":3,"file":"createMapPossibleAssignments.js","sourceRoot":"","sources":["../../../src/assignment/utils/createMapPossibleAssignments.ts"],"names":[],"mappings":"AAuBA,MAAM,UAAU,4BAA4B,CAC1C,KAAmC;IAEnC,MAAM,EAAE,eAAe,EAAE,WAAW,EAAE,OAAO,EAAE,yBAAyB,EAAE,GACxE,KAAK,CAAC;IAER,MAAM,EAAE,SAAS,EAAE,WAAW,EAAE,wBAAwB,EAAE,GAAG,eAAe,CAAC;IAE7E,IAAI,QAAQ,GAAG,IAAI,CAAC,GAAG,CAAC,WAAW,CAAC,CAAC;IACrC,MAAM,SAAS,GAA0B,EAAE,CAAC;IAC5C,KAAK,MAAM,KAAK,IAAI,WAAW,EAAE;QAC/B,IAAI,UAAU,GAAG,WAAW,CAAC,KAAK,CAAC,CAAC;QACpC,IAAI,UAAU,CAAC,KAAK;YAAE,UAAU,CAAC,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,CAAC,CAAC;QACpE,SAAS,CAAC,KAAK,CAAC,GAAG,EAAE,CAAC;QAEtB,IAAI,OAAO,EAAE;YACX,KAAK,MAAM,QAAQ,IAAI,OAAO,EAAE;gBAC9B,IAAI,MAAM,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;gBAC/B,MAAM,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;gBAC/B,MAAM,EAAE,WAAW,EAAE,GAAG,MAAM,CAAC;gBAE/B,MAAM,eAAe,GAAG,yBAAyB;oBAC/C,CAAC,CAAC,WAAW,GAAG,CAAC;wBACf,CAAC,CAAC,OAAO,GAAG,WAAW,GAAG,CAAC;wBAC3B,CAAC,CAAC,IAAI;oBACR,CAAC,CAAC,IAAI,CAAC;gBAET,IAAI,eAAe,EAAE;oBACnB,IACE,CAAC,wBAAwB;wBACzB,OAAO,UAAU,CAAC,KAAK,KAAK,WAAW,EACvC;wBACA,sCAAsC;wBACtC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;qBACjC;yBAAM;wBACL,IAAI,KAAK,GAAG,QAAQ,CAAC;wBACrB,IAAI,UAAU,CAAC,KAAK,EAAE;4BACpB,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,UAAU,CAAC,KAAK,CAAC,CAAC;yBAC3C;wBACD,MAAM,KAAK,GACT,MAAM,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC;4BACzC,CAAC,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK;4BACzB,CAAC,CAAC,CAAC,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;wBAEpC,IAAI,cAAc,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,GAAG,KAAK,GAAG,QAAQ,CAAC,CAAC;wBACnE,IAAI,cAAc,GAAG,CAAC,GAAG,QAAQ,EAAE;4BACjC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;yBACjC;qBACF;iBACF;aACF;SACF;QACD,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;KAC5B;IACD,OAAO,SAAS,CAAC;AACnB,CAAC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"couplingValues.js","sourceRoot":"","sources":["../../src/constants/couplingValues.ts"],"names":[],"mappings":"AAAA,MAAM,CAAC,MAAM,cAAc,
|
|
1
|
+
{"version":3,"file":"couplingValues.js","sourceRoot":"","sources":["../../src/constants/couplingValues.ts"],"names":[],"mappings":"AAAA,MAAM,CAAC,MAAM,cAAc,GAA8B;IACvD,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,KAAK,EAAE,CAAC;IACR,CAAC,EAAE,CAAC;IACJ,GAAG,EAAE,CAAC;IACN,IAAI,EAAE,CAAC;IACP,IAAI,EAAE,CAAC;IACP,GAAG,EAAE,CAAC;IACN,CAAC,EAAE,CAAC;IACJ,GAAG,EAAE,CAAC;IACN,CAAC,EAAE,CAAC;CACL,CAAC"}
|
package/lib-esm/index.js
CHANGED
|
@@ -19,7 +19,7 @@ export * from './utilities/resurrect';
|
|
|
19
19
|
export * from './utilities/rangeFromSignal';
|
|
20
20
|
export * from './xy/xyAutoPeaksPicking';
|
|
21
21
|
export * from './xy/xyAutoRangesPicking';
|
|
22
|
-
export * from './xyz/
|
|
22
|
+
export * from './xyz/xyzAutoZonesPicking';
|
|
23
23
|
export * from './xyz/xyzJResAnalyzer';
|
|
24
24
|
export * from './databases/getDatabase';
|
|
25
25
|
export * from './databases/carbonImpurities';
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"ml-matrix-convolution.js","sourceRoot":"","sources":["../src/ml-matrix-convolution.ts"],"names":[],"mappings":""}
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"ml-simple-clustering.js","sourceRoot":"","sources":["../src/ml-simple-clustering.ts"],"names":[],"mappings":""}
|
|
File without changes
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"NMRPeak1D.js","sourceRoot":"","sources":["../../src/
|
|
1
|
+
{"version":3,"file":"NMRPeak1D.js","sourceRoot":"","sources":["../../src/peaks/NMRPeak1D.ts"],"names":[],"mappings":""}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"peaksFilterImpurities.js","sourceRoot":"","sources":["../../src/peaks/peaksFilterImpurities.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;
|
|
1
|
+
{"version":3,"file":"peaksFilterImpurities.js","sourceRoot":"","sources":["../../src/peaks/peaksFilterImpurities.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AAKrD,MAAM,OAAO,GAAG,CAAC,SAAS,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC;AA2B1C;;GAEG;AAEH,MAAM,UAAU,qBAAqB,CACnC,QAAqB,EACrB,UAAwC,EAAE;IAE1C,IAAI,EAAE,OAAO,EAAE,KAAK,GAAG,KAAK,EAAE,MAAM,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAEzD,IAAI,OAAO,EAAE;QACX,IAAI,OAAO,KAAK,UAAU;YAAE,OAAO,GAAG,MAAM,CAAC;QAC7C,IAAI,OAAO,KAAK,MAAM;YAAE,OAAO,GAAG,OAAO,CAAC;QAC1C,IAAI,iBAAiB,GAAG,UAAU,CAAC,OAAO,CAAC,CAAC;QAC5C,KAAK,IAAI,QAAQ,IAAI,OAAO,EAAE;YAC5B,IAAI,cAAc,GAAG,iBAAiB,CAAC,QAAQ,CAAC,CAAC;YACjD,aAAa,CAAC,QAAQ,EAAE,cAAc,EAAE;gBACtC,KAAK;gBACL,MAAM;gBACN,IAAI,EAAE,QAAQ;aACf,CAAC,CAAC;SACJ;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,aAAa,CACpB,QAAqB,EACrB,QAA0B,EAC1B,OAA6B;IAE7B,IAAI,EAAE,IAAI,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,OAAO,CAAC;IACtC,IAAI,CAAC,EAAE,SAAS,EAAE,UAAU,CAAC;IAC7B,IAAI,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC;IACxB,OAAO,CAAC,EAAE,EAAE;QACV,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC;QACpB,OAAO,CAAC,EAAE,EAAE;YACV,SAAS,GAAG,KAAK,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC;YACtC,UAAU,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YACzD,IAAI,UAAU,GAAG,SAAS,EAAE;gBAC1B,0LAA0L;gBAC1L,IAAI,MAAM,EAAE;oBACV,QAAQ,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;iBACvB;qBAAM;oBACL,QAAQ,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,CAAC;iBACzB;aACF;SACF;KACF;AACH,CAAC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"determineRealTop.js","sourceRoot":"","sources":["../../../src/peaks/util/determineRealTop.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,MAAM,wBAAwB,CAAC;
|
|
1
|
+
{"version":3,"file":"determineRealTop.js","sourceRoot":"","sources":["../../../src/peaks/util/determineRealTop.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,MAAM,wBAAwB,CAAC;AAExC,OAAO,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AAErD,MAAM,WAAW,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAChD,MAAM,WAAW,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAChD,MAAM,YAAY,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAC7E,MAAM,YAAY,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAI7E,MAAM,UAAU,gBAAgB,CAAC,KAAe,EAAE,OAAY;IAC5D,IAAI,EAAE,KAAK,EAAE,YAAY,EAAE,YAAY,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,OAAO,CAAC;IAC5E,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACrC,IAAI,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;QACpC,IAAI,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;QAEpC,IAAI,YAAY,GAAG,MAAM,GAAG,MAAM,GAAG,KAAK,CAAC;QAC3C,IAAI,EAAE,KAAK,EAAE,KAAK,EAAE,GAAG,YAAY,CAAC,YAAY,EAAE;YAChD,MAAM;YACN,MAAM;YACN,KAAK;YACL,KAAK,EAAE,CAAC;SACT,CAAC,CAAC;QACH,YAAY,GAAG,KAAK;YAClB,CAAC,CAAC,KAAK;YACP,CAAC,CAAC,YAAY,CAAC,YAAY,EAAE;gBACzB,MAAM;gBACN,MAAM;gBACN,KAAK;gBACL,KAAK,EAAE,CAAC;aACT,CAAC,CAAC,KAAK,CAAC;QAEb,IAAI,kBAAkB,GAAG,WAAW,CAAC,YAAY,EAAE;YACjD,KAAK;YACL,KAAK,EAAE,YAAY;YACnB,IAAI;YACJ,IAAI;YACJ,IAAI;YACJ,IAAI;SACL,CAAC,CAAC;QAEH,KAAK,CAAC,CAAC,CAAC,GAAG,MAAM,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,EAAE,kBAAkB,CAAC,CAAC;KACxD;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,YAAY,CACnB,IAAU,EACV,OAAyE;IAEzE,IAAI,EAAE,MAAM,EAAE,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC/C,IAAI,YAAY,GAAG,MAAM,GAAG,MAAM,GAAG,KAAK,CAAC;IAC3C,IAAI,CAAC,UAAU,EAAE,UAAU,CAAC,GAC1B,KAAK,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,YAAY,EAAE,YAAY,CAAC,CAAC,CAAC,CAAC,CAAC,WAAW,EAAE,WAAW,CAAC,CAAC;IAExE,IAAI,KAAK,GAAG,KAAK,CAAC;IAClB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,UAAU,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC1C,IAAI,CAAC,GAAG,MAAM,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC;QAC/B,IAAI,CAAC,GAAG,MAAM,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC;QAC/B,IAAI,IAAI,CAAC,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC,IAAI,IAAI,CAAC,YAAY,CAAC,EAAE;YAC7C,KAAK,GAAG,IAAI,CAAC;YACb,IAAI,cAAc,GAAG,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC;YACnC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,WAAW,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBAC3C,IAAI,EAAE,GAAG,CAAC,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;gBAC5B,IAAI,EAAE,GAAG,CAAC,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;gBAC5B,IAAI,IAAI,CAAC,EAAE,GAAG,EAAE,GAAG,KAAK,CAAC,GAAG,IAAI,CAAC,cAAc,CAAC,EAAE;oBAChD,KAAK,GAAG,KAAK,CAAC;oBACd,MAAM;iBACP;aACF;YACD,IAAI,KAAK,EAAE;gBACT,YAAY,GAAG,cAAc,CAAC;aAC/B;SACF;KACF;IAED,OAAO,EAAE,KAAK,EAAE,YAAY,EAAE,KAAK,EAAE,CAAC;AACxC,CAAC;AAED,SAAS,WAAW,CAClB,IAA6B,EAC7B,OAOC;IAED,IAAI,EAAE,KAAK,EAAE,KAAK,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,OAAO,CAAC;IAEvD,IAAI,KAAK,GAAG,IAAI,CAAC,MAAM,GAAG,KAAK,CAAC;IAEhC,IAAI,SAAS,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAC5C,IAAI,SAAS,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAE5C,IAAI,GAAG,GAAG,KAAK,GAAG,KAAK,CAAC;IACxB,IAAI,GAAG,GAAG,CAAC,KAAK,GAAG,GAAG,CAAC,GAAG,KAAK,CAAC;IAEhC,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,MAAM,GAAG,CAAC,CAAC;IAEf,IAAI,GAAG,GAAG,MAAM,CAAC,gBAAgB,CAAC;IAClC,IAAI,CAAC,GAAG,IAAI,KAAK,CAAC,WAAW,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IAC1C,IAAI,KAAK,GAAG,IAAI,KAAK,CAAC,WAAW,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IAC9C,KAAK,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,EAAE,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QACnC,KAAK,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE,KAAK,CAAC,EAAE,CAAC,GAAG,EAAE,EAAE,EAAE;YAC7C,IAAI,KAAK,GAAG,IAAI,CAAC,GAAG,GAAG,CAAC,GAAG,CAAC,GAAG,GAAG,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC;YAC9C,IAAI,GAAG,GAAG,KAAK;gBAAE,GAAG,GAAG,KAAK,CAAC;YAC7B,CAAC,CAAC,MAAM,GAAG,CAAC,GAAG,CAAC,MAAM,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,KAAK,CAAC;SAC1C;KACF;IAED,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE;QAAE,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC;IAE/C,IAAI,SAAS,GAAG,CAAC,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IACpD,IAAI,SAAS,GAAG,CAAC,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,CAAC,EAAE,CAAC,GAAG,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC;IAC7D,IAAI,aAAa,GAAG,CAAC,MAAM,EAAE,MAAM,EAAE,CAAC,CAAC,MAAM,GAAG,MAAM,GAAG,CAAC,CAAC,EAAE,GAAG,EAAE,GAAG,CAAC,CAAC;IACvE,IAAI,kBAAkB,GAAG,CAAC,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACxD,IAAI,IAAI,GAAG,eAAe,CAAC,SAAS,EAAE,SAAS,EAAE,CAAC,CAAC,CAAC;IAEpD,IAAI,IAAI,GAAG,EAAE,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,IAAI,EAAE;QACtC,OAAO,EAAE,GAAG;QACZ,aAAa,EAAE,GAAG;QAClB,cAAc,EAAE,IAAI;QACpB,aAAa;QACb,kBAAkB;QAClB,SAAS;QACT,SAAS;KACV,CAAC,CAAC,eAAe,CAAC;IAEnB,OAAO;QAC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|
|
@@ -86,7 +86,9 @@ export default {
|
|
|
86
86
|
k = 1;
|
|
87
87
|
let nFlagged = 2;
|
|
88
88
|
maxFlagged = Math.pow(2, n) - 1;
|
|
89
|
-
while (jCouplings.length < n &&
|
|
89
|
+
while (jCouplings.length < n &&
|
|
90
|
+
nFlagged < maxFlagged &&
|
|
91
|
+
k < peaks.length) {
|
|
90
92
|
counter += 1;
|
|
91
93
|
// 4.1. Increment j. Set k to the number of the first unflagged component.
|
|
92
94
|
j++;
|
|
@@ -153,8 +155,7 @@ function updateSignal(signal, jCouplings) {
|
|
|
153
155
|
signal.startX = peaks[0].x / signal.observe - peaks[0].width;
|
|
154
156
|
signal.stopX =
|
|
155
157
|
peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width;
|
|
156
|
-
signal.integralData.from =
|
|
157
|
-
peaks[0].x / signal.observe - peaks[0].width * 3;
|
|
158
|
+
signal.integralData.from = peaks[0].x / signal.observe - peaks[0].width * 3;
|
|
158
159
|
signal.integralData.to =
|
|
159
160
|
peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width * 3;
|
|
160
161
|
// Compile the pattern and format the constant couplings
|