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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-
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{"version":3,"file":"splitSpinSystem.js","sourceRoot":"","sources":["../../../src/signals/simulation/splitSpinSystem.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,KAAK,EAAE,MAAM,WAAW,CAAC;AAElC,OAAO,EAAE,MAAM,EAAE,MAAM,WAAW,CAAC;AAenC,MAAM,UAAU,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,KAAK,CAAC,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;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,MAAM,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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@@ -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
|
|
@@ -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
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+
{"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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{"version":3,"file":"NMRRange.js","sourceRoot":"","sources":["../../src/xy/NMRRange.ts"],"names":[],"mappings":""}
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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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{"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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{"version":3,"file":"NMRSignal2D.js","sourceRoot":"","sources":["../../src/
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{"version":3,"file":"NMRSignal2D.js","sourceRoot":"","sources":["../../src/xyz/NMRSignal2D.ts"],"names":[],"mappings":""}
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|
-
{"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) {
|
|
79
79
|
signals = PeakOptimizer.enhanceSymmetry(signals);
|
|
80
80
|
}
|
|
81
|
-
return signals;
|
|
81
|
+
return formatZones(signals);
|
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82
|
+
}
|
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83
|
+
function formatZones(signals) {
|
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84
|
+
let zones = [];
|
|
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 || []) {
|
|
89
|
+
if (peak.minX < minMax1[0]) {
|
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90
|
+
minMax1[0] = peak.minX;
|
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91
|
+
}
|
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92
|
+
if (peak.maxX > minMax1[1]) {
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93
|
+
minMax1[1] = peak.maxX;
|
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|
+
}
|
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95
|
+
if (peak.minY < minMax2[0]) {
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96
|
+
minMax2[0] = peak.minY;
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|
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}
|
|
98
|
+
if (peak.maxY > minMax2[1]) {
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99
|
+
minMax2[1] = peak.maxY;
|
|
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|
+
}
|
|
101
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+
}
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|
+
zones.push({
|
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+
x: {
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from: minMax1[0],
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to: minMax1[1],
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},
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y: {
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from: minMax2[0],
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to: minMax2[1],
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},
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111
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+
signals: [signal],
|
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});
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}
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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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140
|
peaks[i].maxX = minX + dx * peaks[i].maxX;
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141
|
peaks[i].maxY = minY + dy * peaks[i].maxY;
|
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142
|
// Still having problems to correctly detect peaks on those areas. So I'm removing everything there.
|
|
110
|
-
if (peaks[i].y < -1 || peaks[i].y >= 210) {
|
|
111
|
-
peaks.splice(i, 1);
|
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|
-
}
|
|
113
143
|
}
|
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144
|
// The connectivity matrix is an square and symmetric matrix, so we'll only store the upper diagonal in an
|
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145
|
// array like form
|
|
@@ -143,8 +173,6 @@ const createSignals2D = (peaks, options) => {
|
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143
173
|
},
|
|
144
174
|
};
|
|
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175
|
let peaks2D = [];
|
|
146
|
-
let minMax1 = [Number.MAX_VALUE, 0];
|
|
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) {
|
|
@@ -152,24 +180,8 @@ const createSignals2D = (peaks, options) => {
|
|
|
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.from = minMax1[0];
|
|
170
|
-
signal.y.from = minMax2[0];
|
|
171
|
-
signal.x.to = minMax1[1];
|
|
172
|
-
signal.y.to = minMax2[1];
|
|
173
185
|
signal.x.delta /= sumZ;
|
|
174
186
|
signal.y.delta /= sumZ;
|
|
175
187
|
signal.peaks = peaks2D;
|
|
@@ -207,4 +219,4 @@ const padData = (spectraData, options) => {
|
|
|
207
219
|
maxY: maxY + yOffset * yInterval,
|
|
208
220
|
};
|
|
209
221
|
};
|
|
210
|
-
//# sourceMappingURL=
|
|
222
|
+
//# sourceMappingURL=xyzAutoZonesPicking.js.map
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{"version":3,"file":"xyzJResAnalyzer.js","sourceRoot":"","sources":["../../src/xyz/xyzJResAnalyzer.ts"],"names":[],"mappings":"
|
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|
+
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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": "6.0.3",
|
|
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",
|
|
@@ -34,57 +37,45 @@
|
|
|
34
37
|
"url": "https://github.com/cheminfo/nmr-processing/issues"
|
|
35
38
|
},
|
|
36
39
|
"homepage": "https://github.com/cheminfo/nmr-processing#readme",
|
|
37
|
-
"jest": {
|
|
38
|
-
"preset": "ts-jest",
|
|
39
|
-
"testEnvironment": "node"
|
|
40
|
-
},
|
|
41
|
-
"prettier": {
|
|
42
|
-
"arrowParens": "always",
|
|
43
|
-
"semi": true,
|
|
44
|
-
"singleQuote": true,
|
|
45
|
-
"tabWidth": 2,
|
|
46
|
-
"trailingComma": "all"
|
|
47
|
-
},
|
|
48
40
|
"devDependencies": {
|
|
49
|
-
"@types/jest": "^27.0
|
|
41
|
+
"@types/jest": "^27.4.0",
|
|
50
42
|
"cheminfo-build": "^1.1.11",
|
|
51
|
-
"cheminfo-types": "^0.
|
|
52
|
-
"eslint": "^8.0
|
|
53
|
-
"eslint-config-cheminfo-typescript": "^10.
|
|
54
|
-
"
|
|
55
|
-
"jest": "^27.2.4",
|
|
43
|
+
"cheminfo-types": "^0.9.1",
|
|
44
|
+
"eslint": "^8.7.0",
|
|
45
|
+
"eslint-config-cheminfo-typescript": "^10.3.0",
|
|
46
|
+
"jest": "^27.4.7",
|
|
56
47
|
"jest-matcher-deep-close-to": "^3.0.2",
|
|
57
48
|
"md5": "^2.3.0",
|
|
58
|
-
"ml-array-median": "^1.1.
|
|
49
|
+
"ml-array-median": "^1.1.6",
|
|
59
50
|
"nmr-xy-testdata": "^0.2.1",
|
|
60
51
|
"openchemlib": "^7.4.3",
|
|
61
|
-
"prettier": "^2.
|
|
52
|
+
"prettier": "^2.5.1",
|
|
62
53
|
"rimraf": "^3.0.2",
|
|
63
|
-
"ts-jest": "^27.
|
|
64
|
-
"typescript": "^4.
|
|
54
|
+
"ts-jest": "^27.1.3",
|
|
55
|
+
"typescript": "^4.5.5"
|
|
65
56
|
},
|
|
66
57
|
"dependencies": {
|
|
67
58
|
"assign-deep": "^1.0.1",
|
|
68
59
|
"binary-search": "^1.3.6",
|
|
69
|
-
"cross-fetch": "^3.1.
|
|
60
|
+
"cross-fetch": "^3.1.5",
|
|
70
61
|
"form-data": "^4.0.0",
|
|
71
|
-
"is-any-array": "^
|
|
72
|
-
"ml-array-mean": "^1.1.
|
|
73
|
-
"ml-array-rescale": "^1.3.
|
|
74
|
-
"ml-array-sequential-fill": "^1.1.
|
|
75
|
-
"ml-array-sum": "^1.1.
|
|
76
|
-
"ml-gsd": "^9.0
|
|
62
|
+
"is-any-array": "^2.0.0",
|
|
63
|
+
"ml-array-mean": "^1.1.6",
|
|
64
|
+
"ml-array-rescale": "^1.3.7",
|
|
65
|
+
"ml-array-sequential-fill": "^1.1.8",
|
|
66
|
+
"ml-array-sum": "^1.1.6",
|
|
67
|
+
"ml-gsd": "^9.1.0",
|
|
77
68
|
"ml-hclust": "^3.1.0",
|
|
78
|
-
"ml-levenberg-marquardt": "^
|
|
79
|
-
"ml-matrix": "^6.8.
|
|
69
|
+
"ml-levenberg-marquardt": "^4.0.0",
|
|
70
|
+
"ml-matrix": "^6.8.2",
|
|
80
71
|
"ml-matrix-convolution": "^1.0.0",
|
|
81
72
|
"ml-matrix-peaks-finder": "^1.0.0",
|
|
82
|
-
"ml-peak-shape-generator": "^
|
|
73
|
+
"ml-peak-shape-generator": "^4.0.1",
|
|
83
74
|
"ml-simple-clustering": "^0.1.0",
|
|
84
75
|
"ml-sparse-matrix": "^2.1.0",
|
|
85
|
-
"ml-spectra-processing": "^
|
|
76
|
+
"ml-spectra-processing": "^8.1.0",
|
|
86
77
|
"ml-tree-set": "^0.1.1",
|
|
87
|
-
"openchemlib-utils": "^1.
|
|
88
|
-
"spectrum-generator": "^6.0.
|
|
78
|
+
"openchemlib-utils": "^1.8.0",
|
|
79
|
+
"spectrum-generator": "^6.0.2"
|
|
89
80
|
}
|
|
90
81
|
}
|
|
@@ -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
|
/**
|
|
@@ -1,9 +1,6 @@
|
|
|
1
1
|
import treeSet from 'ml-tree-set';
|
|
2
2
|
|
|
3
|
-
import {
|
|
4
|
-
Targets,
|
|
5
|
-
NMRSignal1DWithAtomsAndDiaIDs,
|
|
6
|
-
} from '../get1HAssignments';
|
|
3
|
+
import { Targets, NMRSignal1DWithAtomsAndDiaIDs } from '../get1HAssignments';
|
|
7
4
|
|
|
8
5
|
import { createMapPossibleAssignments } from './createMapPossibleAssignments';
|
|
9
6
|
import { exploreTreeRec } from './exploreTreeRec';
|
|
@@ -1,7 +1,10 @@
|
|
|
1
|
-
import { MakeMandatory } from '../../
|
|
1
|
+
import { MakeMandatory } from '../../utilities/MakeMandatory';
|
|
2
2
|
import type { Targets } from '../get1HAssignments';
|
|
3
3
|
|
|
4
|
-
import type {
|
|
4
|
+
import type {
|
|
5
|
+
RestrictionByCS,
|
|
6
|
+
Predictions1Dassignments,
|
|
7
|
+
} from './buildAssignments';
|
|
5
8
|
|
|
6
9
|
type RestrictionByCSMandatory = MakeMandatory<
|
|
7
10
|
RestrictionByCS,
|
package/src/index.ts
CHANGED
|
@@ -27,22 +27,21 @@ export * from './utilities/rangeFromSignal';
|
|
|
27
27
|
export * from './xy/xyAutoPeaksPicking';
|
|
28
28
|
export * from './xy/xyAutoRangesPicking';
|
|
29
29
|
|
|
30
|
-
export * from './xyz/
|
|
30
|
+
export * from './xyz/xyzAutoZonesPicking';
|
|
31
31
|
export * from './xyz/xyzJResAnalyzer';
|
|
32
32
|
|
|
33
33
|
export * from './databases/getDatabase';
|
|
34
34
|
export * from './databases/carbonImpurities';
|
|
35
35
|
export * from './databases/protonImpurities';
|
|
36
36
|
|
|
37
|
-
export type { NMRSignal1D } from './
|
|
38
|
-
export type { NMRSignal2D } from './
|
|
39
|
-
export type { NMRRange } from './
|
|
40
|
-
export type { NMRZone } from './
|
|
41
|
-
export type {
|
|
42
|
-
export type {
|
|
43
|
-
export type {
|
|
44
|
-
export type { Jcoupling } from './types/jcoupling';
|
|
37
|
+
export type { NMRSignal1D } from './signals/NMRSignal1D';
|
|
38
|
+
export type { NMRSignal2D } from './xyz/NMRSignal2D';
|
|
39
|
+
export type { NMRRange } from './xy/NMRRange';
|
|
40
|
+
export type { NMRZone } from './xyz/NMRZone';
|
|
41
|
+
export type { NMRPeak1D } from './peaks/NMRPeak1D';
|
|
42
|
+
export type { Prediction1D } from './prediction/prediction1D';
|
|
43
|
+
export type { Jcoupling } from './signals/jcoupling';
|
|
45
44
|
export type {
|
|
46
45
|
DataBaseLevelStructure,
|
|
47
46
|
DataBaseStructure,
|
|
48
|
-
} from './
|
|
47
|
+
} from './prediction/dataStructure';
|
|
File without changes
|
|
File without changes
|
|
@@ -8,7 +8,7 @@ declare module 'ml-matrix-peaks-finder' {
|
|
|
8
8
|
cols: number;
|
|
9
9
|
labelling?: 'drain' | 'floodfill';
|
|
10
10
|
}
|
|
11
|
-
interface
|
|
11
|
+
interface Peak2D {
|
|
12
12
|
x: number;
|
|
13
13
|
y: number;
|
|
14
14
|
z: number;
|
|
@@ -20,5 +20,5 @@ declare module 'ml-matrix-peaks-finder' {
|
|
|
20
20
|
function findPeaks2DRegion(
|
|
21
21
|
absoluteData: number[] | Float64Array,
|
|
22
22
|
options?: FindPeaks2DRegionOptions,
|
|
23
|
-
):
|
|
23
|
+
): Peak2D[];
|
|
24
24
|
}
|
|
File without changes
|
|
@@ -45,7 +45,13 @@ declare module 'ml-spectra-processing' {
|
|
|
45
45
|
|
|
46
46
|
interface XYIntegrationOptions extends XGetFromToIndexOptions {}
|
|
47
47
|
|
|
48
|
-
function xyIntegration(
|
|
48
|
+
function xyIntegration(
|
|
49
|
+
data: XYNumberArray,
|
|
50
|
+
options?: XYIntegrationOptions,
|
|
51
|
+
): number;
|
|
49
52
|
|
|
50
|
-
function xGetFromToIndex(
|
|
53
|
+
function xGetFromToIndex(
|
|
54
|
+
x: number[] | Float64Array,
|
|
55
|
+
options?: XGetFromToIndexOptions,
|
|
56
|
+
): number;
|
|
51
57
|
}
|
|
File without changes
|
|
@@ -0,0 +1,17 @@
|
|
|
1
|
+
declare module 'nmr-parser' {
|
|
2
|
+
interface FromBrukerOptions {
|
|
3
|
+
base64?: boolean;
|
|
4
|
+
shiftX?: number;
|
|
5
|
+
info?: any;
|
|
6
|
+
name?: string;
|
|
7
|
+
}
|
|
8
|
+
|
|
9
|
+
function fromBruker(
|
|
10
|
+
zipFile: ArrayBuffer | string,
|
|
11
|
+
options?: Partial<FromBrukerOptions>,
|
|
12
|
+
): Promise<Array<any>>;
|
|
13
|
+
|
|
14
|
+
function fromJCAMP(buffer: string | ArrayBuffer, options?: any): Array<any>;
|
|
15
|
+
|
|
16
|
+
function fromJEOL(buffer: ArrayBuffer): any;
|
|
17
|
+
}
|
|
@@ -48,7 +48,10 @@ declare module 'openchemlib-utils' {
|
|
|
48
48
|
export interface PathInfo extends AtomInfo {
|
|
49
49
|
paths: HoseCodesForPath[];
|
|
50
50
|
}
|
|
51
|
-
function getPathsInfo(
|
|
51
|
+
function getPathsInfo(
|
|
52
|
+
molecule: Molecule,
|
|
53
|
+
options?: GetPathsInfoOptions,
|
|
54
|
+
): PathInfo[];
|
|
52
55
|
|
|
53
56
|
export interface AtomInfo {
|
|
54
57
|
oclID: string;
|
|
@@ -102,20 +105,25 @@ declare module 'openchemlib-utils' {
|
|
|
102
105
|
export interface HoseCodesForPath {
|
|
103
106
|
atoms: number[];
|
|
104
107
|
from: number;
|
|
105
|
-
to: number
|
|
106
|
-
torsion?: number
|
|
108
|
+
to: number;
|
|
109
|
+
torsion?: number;
|
|
107
110
|
hoses: Hoses;
|
|
108
111
|
length: number;
|
|
109
112
|
}
|
|
110
113
|
|
|
111
|
-
function getHoseCodesForPath(
|
|
114
|
+
function getHoseCodesForPath(
|
|
115
|
+
molecule: Molecule,
|
|
116
|
+
from: string,
|
|
117
|
+
to: string,
|
|
118
|
+
maxLength: number,
|
|
119
|
+
): HoseCodesForPath;
|
|
112
120
|
|
|
113
121
|
export interface GetConnectivityMatrixOptions {
|
|
114
122
|
/**
|
|
115
123
|
* get the path length between atoms
|
|
116
124
|
* @default false
|
|
117
125
|
*/
|
|
118
|
-
pathLength?: boolean
|
|
126
|
+
pathLength?: boolean;
|
|
119
127
|
/**
|
|
120
128
|
* set the nominal mass of the atoms on diagonal
|
|
121
129
|
* @default false
|
|
@@ -142,7 +150,10 @@ declare module 'openchemlib-utils' {
|
|
|
142
150
|
*/
|
|
143
151
|
stda?: boolean | number;
|
|
144
152
|
}
|
|
145
|
-
function getConnectivityMatrix(
|
|
153
|
+
function getConnectivityMatrix(
|
|
154
|
+
molecule: Molecule,
|
|
155
|
+
options?: GetConnectivityMatrixOptions,
|
|
156
|
+
): number[][] | Float64Array[];
|
|
146
157
|
|
|
147
158
|
function getDiastereotopicAtomIDs(molecule: Molecule): string[];
|
|
148
159
|
}
|
|
File without changes
|