nmr-processing 9.7.7 → 9.7.9-pre.1690349439
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/apodization/compose.js +1 -1
- package/lib/apodization/compose.js.map +1 -1
- package/lib/assignment/get13CAssignments.d.ts +1 -1
- package/lib/assignment/get13CAssignments.js +3 -3
- package/lib/assignment/get13CAssignments.js.map +1 -1
- package/lib/assignment/get1HAssignments.d.ts +2 -4
- package/lib/assignment/get1HAssignments.js +3 -3
- package/lib/assignment/get1HAssignments.js.map +1 -1
- package/lib/assignment/getAssignments.d.ts +3 -5
- package/lib/assignment/getAssignments.js +5 -5
- package/lib/assignment/getAssignments.js.map +1 -1
- package/lib/assignment/nmrAssigment.d.ts +2 -2
- package/lib/assignment/utils/addSolution.d.ts +13 -0
- package/lib/assignment/utils/addSolution.js +29 -0
- package/lib/assignment/utils/addSolution.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/buildAssignments.d.ts +13 -27
- package/lib/assignment/utils/{getAssignment → generalAssignment}/buildAssignments.js +15 -15
- package/lib/assignment/utils/generalAssignment/buildAssignments.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/checkIDs.js +6 -6
- package/lib/assignment/utils/generalAssignment/checkIDs.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/createMapPossibleAssignment.d.ts +3 -7
- package/lib/assignment/utils/{getAssignment → generalAssignment}/createMapPossibleAssignment.js +7 -7
- package/lib/assignment/utils/generalAssignment/createMapPossibleAssignment.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/exploreTree.d.ts +1 -1
- package/lib/assignment/utils/{getAssignment → generalAssignment}/exploreTree.js +6 -7
- package/lib/assignment/utils/generalAssignment/exploreTree.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/formatData.js +5 -5
- package/lib/assignment/utils/generalAssignment/formatData.js.map +1 -0
- package/lib/assignment/utils/generalAssignment/getIntegrationOfAttachedProtons.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/getTargetsAndCorrelations.d.ts +2 -4
- package/lib/assignment/utils/{getAssignment → generalAssignment}/getTargetsAndCorrelations.js +1 -1
- package/lib/assignment/utils/generalAssignment/getTargetsAndCorrelations.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/getWorkFlow.d.ts +1 -1
- package/lib/assignment/utils/generalAssignment/getWorkFlow.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/groupCarbonTargetByIntegrationZone.js +8 -8
- package/lib/assignment/utils/generalAssignment/groupCarbonTargetByIntegrationZone.js.map +1 -0
- package/lib/assignment/utils/generalAssignment/isSpectraData1D.js.map +1 -0
- package/lib/assignment/utils/{getAssignment → generalAssignment}/partialScore.d.ts +1 -3
- package/lib/assignment/utils/{getAssignment → generalAssignment}/partialScore.js +20 -20
- package/lib/assignment/utils/generalAssignment/partialScore.js.map +1 -0
- package/lib/assignment/utils/generalAssignment/searchIndices.js.map +1 -0
- package/lib/assignment/utils/{buildAssignments.d.ts → oneDimensionalAssignment/buildAssignments.d.ts} +2 -4
- package/lib/assignment/utils/{buildAssignments.js → oneDimensionalAssignment/buildAssignments.js} +4 -4
- package/lib/assignment/utils/oneDimensionalAssignment/buildAssignments.js.map +1 -0
- package/lib/assignment/utils/{createMapPossibleAssignments.d.ts → oneDimensionalAssignment/createMapPossibleAssignments.d.ts} +3 -5
- package/lib/assignment/utils/{createMapPossibleAssignments.js → oneDimensionalAssignment/createMapPossibleAssignments.js} +4 -4
- package/lib/assignment/utils/oneDimensionalAssignment/createMapPossibleAssignments.js.map +1 -0
- package/lib/assignment/utils/{exploreTreeRec.d.ts → oneDimensionalAssignment/exploreTreeRec.d.ts} +1 -1
- package/lib/assignment/utils/{exploreTreeRec.js → oneDimensionalAssignment/exploreTreeRec.js} +7 -8
- package/lib/assignment/utils/oneDimensionalAssignment/exploreTreeRec.js.map +1 -0
- package/lib/assignment/utils/{partialScore.d.ts → oneDimensionalAssignment/partialScore.d.ts} +1 -1
- package/lib/assignment/utils/{partialScore.js → oneDimensionalAssignment/partialScore.js} +9 -9
- package/lib/assignment/utils/oneDimensionalAssignment/partialScore.js.map +1 -0
- package/lib/constants/SignalsKinds.d.ts +2 -2
- package/lib/constants/SignalsKinds.js.map +1 -1
- package/lib/constants/couplingValues.d.ts +1 -3
- package/lib/constants/couplingValues.js.map +1 -1
- package/lib/constants/impurities.d.ts +1509 -6
- package/lib/constants/impurities.js +2 -1
- package/lib/constants/impurities.js.map +1 -1
- package/lib/databases/getDatabase.js +1 -1
- package/lib/databases/getDatabase.js.map +1 -1
- package/lib/datum/Filters.js +4 -0
- package/lib/datum/Filters.js.map +1 -1
- package/lib/datum/FiltersManager.d.ts +1 -1
- package/lib/datum/FiltersManager.js +2 -2
- package/lib/datum/FiltersManager.js.map +1 -1
- package/lib/datum/MatrixOptions.d.ts +2 -2
- package/lib/datum/data1d/Entry1D.d.ts +1 -1
- package/lib/datum/data1d/filter1d/baselineCorrection.js +4 -4
- package/lib/datum/data1d/filter1d/baselineCorrection.js.map +1 -1
- package/lib/datum/data1d/filter1d/digitalFilter.js +2 -2
- package/lib/datum/data1d/filter1d/digitalFilter.js.map +1 -1
- package/lib/datum/data1d/filter1d/fft.js +7 -7
- package/lib/datum/data1d/filter1d/fft.js.map +1 -1
- package/lib/datum/data1d/filter1d/phaseCorrection.js +3 -3
- package/lib/datum/data1d/filter1d/phaseCorrection.js.map +1 -1
- package/lib/datum/data1d/filter1d/signalProcessing.js +1 -1
- package/lib/datum/data1d/filter1d/signalProcessing.js.map +1 -1
- package/lib/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.js +2 -2
- package/lib/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.js.map +1 -1
- package/lib/datum/data1d/filter1d/zeroFilling.js +8 -8
- package/lib/datum/data1d/filter1d/zeroFilling.js.map +1 -1
- package/lib/datum/data1d/utils/mapPeaks.js +1 -1
- package/lib/datum/data1d/utils/mapPeaks.js.map +1 -1
- package/lib/datum/data2d/Entry2D.d.ts +1 -1
- package/lib/datum/data2d/filter2d/fftDimension1.d.ts +15 -0
- package/lib/datum/data2d/filter2d/fftDimension1.js +49 -0
- package/lib/datum/data2d/filter2d/fftDimension1.js.map +1 -0
- package/lib/datum/data2d/filter2d/fftDimension2.d.ts +15 -0
- package/lib/datum/data2d/filter2d/fftDimension2.js +60 -0
- package/lib/datum/data2d/filter2d/fftDimension2.js.map +1 -0
- package/lib/datum/data2d/utils/getShift.js +1 -1
- package/lib/datum/data2d/utils/getShift.js.map +1 -1
- package/lib/multiplicity/joinPatterns.js +1 -1
- package/lib/multiplicity/joinPatterns.js.map +1 -1
- package/lib/multiplicity/splitPatterns.js +1 -1
- package/lib/multiplicity/splitPatterns.js.map +1 -1
- package/lib/peaks/peakToXY.d.ts +1 -1
- package/lib/peaks/peaksFilterImpurities.js +7 -6
- package/lib/peaks/peaksFilterImpurities.js.map +1 -1
- package/lib/peaks/peaksToRanges.js +17 -17
- package/lib/peaks/peaksToRanges.js.map +1 -1
- package/lib/peaks/peaksToXY.d.ts +1 -1
- package/lib/peaks/solventSuppression.js +11 -11
- package/lib/peaks/solventSuppression.js.map +1 -1
- package/lib/peaks/util/addMissingIDs.js.map +1 -1
- package/lib/peaks/util/determineRealTop.js +32 -32
- package/lib/peaks/util/determineRealTop.js.map +1 -1
- package/lib/peaks/util/getKernel.js +4 -4
- package/lib/peaks/util/getKernel.js.map +1 -1
- package/lib/peaks/util/peakOptimizer.js +17 -17
- package/lib/peaks/util/peakOptimizer.js.map +1 -1
- package/lib/peaks/util/setIDs.js.map +1 -1
- package/lib/prediction/dataStructure.d.ts +1 -3
- package/lib/prediction/predictAll.js +2 -1
- package/lib/prediction/predictAll.js.map +1 -1
- package/lib/prediction/predictCOSY.js +1 -1
- package/lib/prediction/predictCOSY.js.map +1 -1
- package/lib/prediction/predictCarbon.js +6 -6
- package/lib/prediction/predictCarbon.js.map +1 -1
- package/lib/prediction/predictHMBC.js +1 -1
- package/lib/prediction/predictHMBC.js.map +1 -1
- package/lib/prediction/predictHSQC.js +1 -1
- package/lib/prediction/predictHSQC.js.map +1 -1
- package/lib/prediction/predictProton.js +9 -9
- package/lib/prediction/predictProton.js.map +1 -1
- package/lib/prediction/utils/getFilteredIDiaIDs.js +3 -3
- package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib/prediction/utils/getNuclei.d.ts +1 -3
- package/lib/prediction/utils/getNuclei.js.map +1 -1
- package/lib/prediction/utils/predict2D.d.ts +1 -3
- package/lib/prediction/utils/predict2D.js +17 -17
- package/lib/prediction/utils/predict2D.js.map +1 -1
- package/lib/prediction/utils/queryByHOSE.js +1 -1
- package/lib/prediction/utils/queryByHOSE.js.map +1 -1
- package/lib/ranges/markSolventSignal.js +8 -8
- package/lib/ranges/markSolventSignal.js.map +1 -1
- package/lib/ranges/rangesToACS.js +6 -6
- package/lib/ranges/rangesToACS.js.map +1 -1
- package/lib/ranges/rangesToXY.js +6 -6
- package/lib/ranges/rangesToXY.js.map +1 -1
- package/lib/signal/signalJoinCouplings.js +19 -12
- package/lib/signal/signalJoinCouplings.js.map +1 -1
- package/lib/signal/signalMultiplicityPattern.js +2 -2
- package/lib/signal/signalMultiplicityPattern.js.map +1 -1
- package/lib/signals/addDummySignals.js +4 -4
- package/lib/signals/addDummySignals.js.map +1 -1
- package/lib/signals/hackSignalsToXY.js +1 -1
- package/lib/signals/hackSignalsToXY.js.map +1 -1
- package/lib/signals/optimization/getInternalSignals.js +6 -6
- package/lib/signals/optimization/getInternalSignals.js.map +1 -1
- package/lib/signals/optimization/getSumOfShapes.js +1 -1
- package/lib/signals/optimization/getSumOfShapes.js.map +1 -1
- package/lib/signals/optimizeSignals.js +3 -3
- package/lib/signals/optimizeSignals.js.map +1 -1
- package/lib/signals/signals2DToZ.js +3 -2
- package/lib/signals/signals2DToZ.js.map +1 -1
- package/lib/signals/signalsJoin.js +5 -5
- package/lib/signals/signalsJoin.js.map +1 -1
- package/lib/signals/signalsToFID.js +1 -1
- package/lib/signals/signalsToFID.js.map +1 -1
- package/lib/signals/signalsToRanges.js +3 -3
- package/lib/signals/signalsToRanges.js.map +1 -1
- package/lib/signals/signalsToXY.js +3 -3
- package/lib/signals/signalsToXY.js.map +1 -1
- package/lib/signals/simulation/signalsToSpinSystem.js +2 -2
- package/lib/signals/simulation/signalsToSpinSystem.js.map +1 -1
- package/lib/signals/simulation/simulate1D.js +2 -2
- package/lib/signals/simulation/simulate1D.js.map +1 -1
- package/lib/signals/simulation/simulateXYPeaks.js +15 -17
- package/lib/signals/simulation/simulateXYPeaks.js.map +1 -1
- package/lib/signals/simulation/splitSpinSystem.js +26 -23
- package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
- package/lib/signals/utils/jAnalyzer.js +38 -38
- package/lib/signals/utils/jAnalyzer.js.map +1 -1
- package/lib/types/Integrals.d.ts +1 -1
- package/lib/types/Peaks/Peaks.d.ts +1 -1
- package/lib/types/Ranges/Ranges.d.ts +1 -1
- package/lib/types/Zones/Zone.d.ts +1 -1
- package/lib/types/Zones/Zones.d.ts +1 -1
- package/lib/utilities/getFrequency.js +1 -1
- package/lib/utilities/getFrequency.js.map +1 -1
- package/lib/utilities/resurrectRange.js +1 -1
- package/lib/utilities/resurrectRange.js.map +1 -1
- package/lib/xy/xyAutoPeaksPicking.js +3 -3
- package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib/xyz/quadrature.js +6 -6
- package/lib/xyz/quadrature.js.map +1 -1
- package/lib/xyz/util/fft2d/digitalFilter.js +3 -3
- package/lib/xyz/util/fft2d/digitalFilter.js.map +1 -1
- package/lib/xyz/util/fft2d/fftDirectDimension.d.ts +1 -1
- package/lib/xyz/util/fft2d/fftDirectDimension.js +4 -3
- package/lib/xyz/util/fft2d/fftDirectDimension.js.map +1 -1
- package/lib/xyz/util/fft2d/fftIndirectDimension.js +5 -4
- package/lib/xyz/util/fft2d/fftIndirectDimension.js.map +1 -1
- package/lib/xyz/util/fft2d/removeDCOffset.js +1 -1
- package/lib/xyz/util/fft2d/removeDCOffset.js.map +1 -1
- package/lib/xyz/util/fft2d/zeroFilling.js +4 -6
- package/lib/xyz/util/fft2d/zeroFilling.js.map +1 -1
- package/lib/xyz/util/formatZone.js +3 -3
- package/lib/xyz/util/formatZone.js.map +1 -1
- package/lib/xyz/util/getMinMaxXY.d.ts +6 -0
- package/lib/xyz/util/getMinMaxXY.js +23 -0
- package/lib/xyz/util/getMinMaxXY.js.map +1 -0
- package/lib/xyz/util/padData.js +7 -7
- package/lib/xyz/util/padData.js.map +1 -1
- package/lib/xyz/xyzAutoSignalsPicking.js +19 -18
- package/lib/xyz/xyzAutoSignalsPicking.js.map +1 -1
- package/lib/xyz/xyzBidimensionalFFT.js +2 -19
- package/lib/xyz/xyzBidimensionalFFT.js.map +1 -1
- package/lib/xyz/xyzJResAnalyzer.js +21 -21
- package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
- package/lib-esm/apodization/compose.js +1 -1
- package/lib-esm/apodization/compose.js.map +1 -1
- package/lib-esm/assignment/get13CAssignments.js +3 -3
- package/lib-esm/assignment/get13CAssignments.js.map +1 -1
- package/lib-esm/assignment/get1HAssignments.js +3 -3
- package/lib-esm/assignment/get1HAssignments.js.map +1 -1
- package/lib-esm/assignment/getAssignments.js +5 -5
- package/lib-esm/assignment/getAssignments.js.map +1 -1
- package/lib-esm/assignment/utils/addSolution.js +25 -0
- package/lib-esm/assignment/utils/addSolution.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/buildAssignments.js +15 -15
- package/lib-esm/assignment/utils/generalAssignment/buildAssignments.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/checkIDs.js +6 -6
- package/lib-esm/assignment/utils/generalAssignment/checkIDs.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/createMapPossibleAssignment.js +7 -7
- package/lib-esm/assignment/utils/generalAssignment/createMapPossibleAssignment.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/exploreTree.js +6 -7
- package/lib-esm/assignment/utils/generalAssignment/exploreTree.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/formatData.js +5 -5
- package/lib-esm/assignment/utils/generalAssignment/formatData.js.map +1 -0
- package/lib-esm/assignment/utils/generalAssignment/getIntegrationOfAttachedProtons.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/getTargetsAndCorrelations.js +1 -1
- package/lib-esm/assignment/utils/generalAssignment/getTargetsAndCorrelations.js.map +1 -0
- package/lib-esm/assignment/utils/generalAssignment/getWorkFlow.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/groupCarbonTargetByIntegrationZone.js +8 -8
- package/lib-esm/assignment/utils/generalAssignment/groupCarbonTargetByIntegrationZone.js.map +1 -0
- package/lib-esm/assignment/utils/generalAssignment/isSpectraData1D.js.map +1 -0
- package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/partialScore.js +20 -20
- package/lib-esm/assignment/utils/generalAssignment/partialScore.js.map +1 -0
- package/lib-esm/assignment/utils/generalAssignment/searchIndices.js.map +1 -0
- package/lib-esm/assignment/utils/{buildAssignments.js → oneDimensionalAssignment/buildAssignments.js} +4 -4
- package/lib-esm/assignment/utils/oneDimensionalAssignment/buildAssignments.js.map +1 -0
- package/lib-esm/assignment/utils/{createMapPossibleAssignments.js → oneDimensionalAssignment/createMapPossibleAssignments.js} +4 -4
- package/lib-esm/assignment/utils/oneDimensionalAssignment/createMapPossibleAssignments.js.map +1 -0
- package/lib-esm/assignment/utils/{exploreTreeRec.js → oneDimensionalAssignment/exploreTreeRec.js} +7 -8
- package/lib-esm/assignment/utils/oneDimensionalAssignment/exploreTreeRec.js.map +1 -0
- package/lib-esm/assignment/utils/{partialScore.js → oneDimensionalAssignment/partialScore.js} +9 -9
- package/lib-esm/assignment/utils/oneDimensionalAssignment/partialScore.js.map +1 -0
- package/lib-esm/constants/SignalsKinds.js.map +1 -1
- package/lib-esm/constants/couplingValues.js.map +1 -1
- package/lib-esm/constants/impurities.js +2 -1
- package/lib-esm/constants/impurities.js.map +1 -1
- package/lib-esm/databases/getDatabase.js +1 -1
- package/lib-esm/databases/getDatabase.js.map +1 -1
- package/lib-esm/datum/Filters.js +4 -0
- package/lib-esm/datum/Filters.js.map +1 -1
- package/lib-esm/datum/FiltersManager.js +2 -2
- package/lib-esm/datum/FiltersManager.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/baselineCorrection.js +4 -4
- package/lib-esm/datum/data1d/filter1d/baselineCorrection.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/digitalFilter.js +2 -2
- package/lib-esm/datum/data1d/filter1d/digitalFilter.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/fft.js +7 -7
- package/lib-esm/datum/data1d/filter1d/fft.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/phaseCorrection.js +3 -3
- package/lib-esm/datum/data1d/filter1d/phaseCorrection.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/signalProcessing.js +1 -1
- package/lib-esm/datum/data1d/filter1d/signalProcessing.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.js +2 -2
- package/lib-esm/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/zeroFilling.js +8 -8
- package/lib-esm/datum/data1d/filter1d/zeroFilling.js.map +1 -1
- package/lib-esm/datum/data1d/utils/mapPeaks.js +1 -1
- package/lib-esm/datum/data1d/utils/mapPeaks.js.map +1 -1
- package/lib-esm/datum/data2d/filter2d/fftDimension1.js +43 -0
- package/lib-esm/datum/data2d/filter2d/fftDimension1.js.map +1 -0
- package/lib-esm/datum/data2d/filter2d/fftDimension2.js +54 -0
- package/lib-esm/datum/data2d/filter2d/fftDimension2.js.map +1 -0
- package/lib-esm/datum/data2d/utils/getShift.js +1 -1
- package/lib-esm/datum/data2d/utils/getShift.js.map +1 -1
- package/lib-esm/multiplicity/joinPatterns.js +1 -1
- package/lib-esm/multiplicity/joinPatterns.js.map +1 -1
- package/lib-esm/multiplicity/splitPatterns.js +1 -1
- package/lib-esm/multiplicity/splitPatterns.js.map +1 -1
- package/lib-esm/peaks/peaksFilterImpurities.js +7 -6
- package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
- package/lib-esm/peaks/peaksToRanges.js +17 -17
- package/lib-esm/peaks/peaksToRanges.js.map +1 -1
- package/lib-esm/peaks/solventSuppression.js +11 -11
- package/lib-esm/peaks/solventSuppression.js.map +1 -1
- package/lib-esm/peaks/util/addMissingIDs.js.map +1 -1
- package/lib-esm/peaks/util/determineRealTop.js +32 -32
- package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
- package/lib-esm/peaks/util/getKernel.js +4 -4
- package/lib-esm/peaks/util/getKernel.js.map +1 -1
- package/lib-esm/peaks/util/peakOptimizer.js +17 -17
- package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
- package/lib-esm/peaks/util/setIDs.js.map +1 -1
- package/lib-esm/prediction/predictAll.js +2 -1
- package/lib-esm/prediction/predictAll.js.map +1 -1
- package/lib-esm/prediction/predictCOSY.js +1 -1
- package/lib-esm/prediction/predictCOSY.js.map +1 -1
- package/lib-esm/prediction/predictCarbon.js +6 -6
- package/lib-esm/prediction/predictCarbon.js.map +1 -1
- package/lib-esm/prediction/predictHMBC.js +1 -1
- package/lib-esm/prediction/predictHMBC.js.map +1 -1
- package/lib-esm/prediction/predictHSQC.js +1 -1
- package/lib-esm/prediction/predictHSQC.js.map +1 -1
- package/lib-esm/prediction/predictProton.js +9 -9
- package/lib-esm/prediction/predictProton.js.map +1 -1
- package/lib-esm/prediction/utils/getFilteredIDiaIDs.js +3 -3
- package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib-esm/prediction/utils/getNuclei.js.map +1 -1
- package/lib-esm/prediction/utils/predict2D.js +17 -17
- package/lib-esm/prediction/utils/predict2D.js.map +1 -1
- package/lib-esm/prediction/utils/queryByHOSE.js +1 -1
- package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
- package/lib-esm/ranges/markSolventSignal.js +8 -8
- package/lib-esm/ranges/markSolventSignal.js.map +1 -1
- package/lib-esm/ranges/rangesToACS.js +6 -6
- package/lib-esm/ranges/rangesToACS.js.map +1 -1
- package/lib-esm/ranges/rangesToXY.js +6 -6
- package/lib-esm/ranges/rangesToXY.js.map +1 -1
- package/lib-esm/signal/signalJoinCouplings.js +19 -12
- package/lib-esm/signal/signalJoinCouplings.js.map +1 -1
- package/lib-esm/signal/signalMultiplicityPattern.js +2 -2
- package/lib-esm/signal/signalMultiplicityPattern.js.map +1 -1
- package/lib-esm/signals/addDummySignals.js +4 -4
- package/lib-esm/signals/addDummySignals.js.map +1 -1
- package/lib-esm/signals/hackSignalsToXY.js +1 -1
- package/lib-esm/signals/hackSignalsToXY.js.map +1 -1
- package/lib-esm/signals/optimization/getInternalSignals.js +6 -6
- package/lib-esm/signals/optimization/getInternalSignals.js.map +1 -1
- package/lib-esm/signals/optimization/getSumOfShapes.js +1 -1
- package/lib-esm/signals/optimization/getSumOfShapes.js.map +1 -1
- package/lib-esm/signals/optimizeSignals.js +3 -3
- package/lib-esm/signals/optimizeSignals.js.map +1 -1
- package/lib-esm/signals/signals2DToZ.js +3 -2
- package/lib-esm/signals/signals2DToZ.js.map +1 -1
- package/lib-esm/signals/signalsJoin.js +5 -5
- package/lib-esm/signals/signalsJoin.js.map +1 -1
- package/lib-esm/signals/signalsToFID.js +1 -1
- package/lib-esm/signals/signalsToFID.js.map +1 -1
- package/lib-esm/signals/signalsToRanges.js +3 -3
- package/lib-esm/signals/signalsToRanges.js.map +1 -1
- package/lib-esm/signals/signalsToXY.js +3 -3
- package/lib-esm/signals/signalsToXY.js.map +1 -1
- package/lib-esm/signals/simulation/signalsToSpinSystem.js +2 -2
- package/lib-esm/signals/simulation/signalsToSpinSystem.js.map +1 -1
- package/lib-esm/signals/simulation/simulate1D.js +2 -2
- package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
- package/lib-esm/signals/simulation/simulateXYPeaks.js +15 -17
- package/lib-esm/signals/simulation/simulateXYPeaks.js.map +1 -1
- package/lib-esm/signals/simulation/splitSpinSystem.js +26 -23
- package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
- package/lib-esm/signals/utils/jAnalyzer.js +38 -38
- package/lib-esm/signals/utils/jAnalyzer.js.map +1 -1
- package/lib-esm/utilities/getFrequency.js +1 -1
- package/lib-esm/utilities/getFrequency.js.map +1 -1
- package/lib-esm/utilities/resurrectRange.js +1 -1
- package/lib-esm/utilities/resurrectRange.js.map +1 -1
- package/lib-esm/xy/xyAutoPeaksPicking.js +3 -3
- package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib-esm/xyz/quadrature.js +6 -6
- package/lib-esm/xyz/quadrature.js.map +1 -1
- package/lib-esm/xyz/util/fft2d/digitalFilter.js +3 -3
- package/lib-esm/xyz/util/fft2d/digitalFilter.js.map +1 -1
- package/lib-esm/xyz/util/fft2d/fftDirectDimension.js +4 -3
- package/lib-esm/xyz/util/fft2d/fftDirectDimension.js.map +1 -1
- package/lib-esm/xyz/util/fft2d/fftIndirectDimension.js +5 -4
- package/lib-esm/xyz/util/fft2d/fftIndirectDimension.js.map +1 -1
- package/lib-esm/xyz/util/fft2d/removeDCOffset.js +1 -1
- package/lib-esm/xyz/util/fft2d/removeDCOffset.js.map +1 -1
- package/lib-esm/xyz/util/fft2d/zeroFilling.js +4 -6
- package/lib-esm/xyz/util/fft2d/zeroFilling.js.map +1 -1
- package/lib-esm/xyz/util/formatZone.js +3 -3
- package/lib-esm/xyz/util/formatZone.js.map +1 -1
- package/lib-esm/xyz/util/getMinMaxXY.js +19 -0
- package/lib-esm/xyz/util/getMinMaxXY.js.map +1 -0
- package/lib-esm/xyz/util/padData.js +7 -7
- package/lib-esm/xyz/util/padData.js.map +1 -1
- package/lib-esm/xyz/xyzAutoSignalsPicking.js +19 -18
- package/lib-esm/xyz/xyzAutoSignalsPicking.js.map +1 -1
- package/lib-esm/xyz/xyzBidimensionalFFT.js +1 -18
- package/lib-esm/xyz/xyzBidimensionalFFT.js.map +1 -1
- package/lib-esm/xyz/xyzJResAnalyzer.js +21 -21
- package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
- package/package.json +5 -5
- package/src/apodization/compose.ts +1 -1
- package/src/assignment/get13CAssignments.ts +6 -3
- package/src/assignment/get1HAssignments.ts +7 -6
- package/src/assignment/getAssignments.ts +7 -7
- package/src/assignment/nmrAssigment.ts +2 -2
- package/src/assignment/utils/addSolution.ts +45 -0
- package/src/assignment/utils/{getAssignment → generalAssignment}/buildAssignments.ts +29 -36
- package/src/assignment/utils/{getAssignment → generalAssignment}/checkIDs.ts +6 -6
- package/src/assignment/utils/{getAssignment → generalAssignment}/createMapPossibleAssignment.ts +10 -14
- package/src/assignment/utils/{getAssignment → generalAssignment}/exploreTree.ts +7 -8
- package/src/assignment/utils/{getAssignment → generalAssignment}/formatData.ts +5 -5
- package/src/assignment/utils/{getAssignment → generalAssignment}/getTargetsAndCorrelations.ts +3 -5
- package/src/assignment/utils/{getAssignment → generalAssignment}/getWorkFlow.ts +2 -5
- package/src/assignment/utils/{getAssignment → generalAssignment}/groupCarbonTargetByIntegrationZone.ts +8 -8
- package/src/assignment/utils/{getAssignment → generalAssignment}/partialScore.ts +25 -29
- package/src/assignment/utils/{buildAssignments.ts → oneDimensionalAssignment/buildAssignments.ts} +6 -8
- package/src/assignment/utils/{createMapPossibleAssignments.ts → oneDimensionalAssignment/createMapPossibleAssignments.ts} +9 -9
- package/src/assignment/utils/{exploreTreeRec.ts → oneDimensionalAssignment/exploreTreeRec.ts} +8 -9
- package/src/assignment/utils/{partialScore.ts → oneDimensionalAssignment/partialScore.ts} +10 -12
- package/src/constants/SignalsKinds.ts +1 -1
- package/src/constants/couplingValues.ts +1 -1
- package/src/constants/impurities.ts +14 -15
- package/src/databases/getDatabase.ts +1 -1
- package/src/datum/Filters.ts +4 -0
- package/src/datum/FiltersManager.ts +3 -3
- package/src/datum/MatrixOptions.ts +1 -1
- package/src/datum/data1d/Entry1D.ts +1 -1
- package/src/datum/data1d/filter1d/baselineCorrection.ts +4 -4
- package/src/datum/data1d/filter1d/digitalFilter.ts +2 -2
- package/src/datum/data1d/filter1d/fft.ts +7 -7
- package/src/datum/data1d/filter1d/phaseCorrection.ts +3 -3
- package/src/datum/data1d/filter1d/signalProcessing.ts +1 -1
- package/src/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.ts +2 -2
- package/src/datum/data1d/filter1d/zeroFilling.ts +10 -9
- package/src/datum/data1d/utils/mapPeaks.ts +1 -1
- package/src/datum/data2d/Entry2D.ts +1 -1
- package/src/datum/data2d/filter2d/fftDimension1.ts +61 -0
- package/src/datum/data2d/filter2d/fftDimension2.ts +72 -0
- package/src/datum/data2d/utils/getShift.ts +1 -1
- package/src/ml-tree-set.d.ts +1 -1
- package/src/multiplicity/joinPatterns.ts +3 -1
- package/src/multiplicity/splitPatterns.ts +1 -1
- package/src/peaks/peaksFilterImpurities.ts +7 -6
- package/src/peaks/peaksToRanges.ts +19 -18
- package/src/peaks/solventSuppression.ts +11 -11
- package/src/peaks/util/addMissingIDs.ts +1 -1
- package/src/peaks/util/determineRealTop.ts +32 -32
- package/src/peaks/util/getKernel.ts +4 -4
- package/src/peaks/util/peakOptimizer.ts +17 -17
- package/src/peaks/util/setIDs.ts +6 -4
- package/src/prediction/dataStructure.ts +1 -3
- package/src/prediction/predictAll.ts +3 -2
- package/src/prediction/predictCOSY.ts +1 -1
- package/src/prediction/predictCarbon.ts +6 -6
- package/src/prediction/predictHMBC.ts +1 -1
- package/src/prediction/predictHSQC.ts +1 -1
- package/src/prediction/predictProton.ts +9 -9
- package/src/prediction/utils/getFilteredIDiaIDs.ts +3 -3
- package/src/prediction/utils/getNuclei.ts +2 -2
- package/src/prediction/utils/predict2D.ts +21 -25
- package/src/prediction/utils/queryByHOSE.ts +1 -1
- package/src/ranges/markSolventSignal.ts +8 -8
- package/src/ranges/rangesToACS.ts +6 -6
- package/src/ranges/rangesToXY.ts +6 -6
- package/src/signal/signalJoinCouplings.ts +22 -16
- package/src/signal/signalMultiplicityPattern.ts +2 -2
- package/src/signals/addDummySignals.ts +4 -4
- package/src/signals/hackSignalsToXY.ts +1 -1
- package/src/signals/optimization/getInternalSignals.ts +6 -6
- package/src/signals/optimization/getSumOfShapes.ts +1 -1
- package/src/signals/optimizeSignals.ts +3 -3
- package/src/signals/signals2DToZ.ts +4 -8
- package/src/signals/signalsJoin.ts +5 -5
- package/src/signals/signalsToFID.ts +1 -1
- package/src/signals/signalsToRanges.ts +3 -3
- package/src/signals/signalsToXY.ts +3 -3
- package/src/signals/simulation/signalsToSpinSystem.ts +3 -5
- package/src/signals/simulation/simulate1D.ts +2 -2
- package/src/signals/simulation/simulateXYPeaks.ts +16 -17
- package/src/signals/simulation/splitSpinSystem.ts +28 -25
- package/src/signals/utils/jAnalyzer.ts +38 -38
- package/src/types/Integrals.ts +1 -1
- package/src/types/Peaks/Peaks.ts +1 -1
- package/src/types/Ranges/Ranges.ts +1 -1
- package/src/types/Zones/Zone.ts +1 -1
- package/src/types/Zones/Zones.ts +1 -1
- package/src/utilities/getFrequency.ts +1 -1
- package/src/utilities/resurrectRange.ts +1 -1
- package/src/xy/xyAutoPeaksPicking.ts +3 -3
- package/src/xyz/quadrature.ts +6 -6
- package/src/xyz/util/fft2d/digitalFilter.ts +3 -3
- package/src/xyz/util/fft2d/fftDirectDimension.ts +4 -7
- package/src/xyz/util/fft2d/fftIndirectDimension.ts +6 -8
- package/src/xyz/util/fft2d/removeDCOffset.ts +1 -1
- package/src/xyz/util/fft2d/zeroFilling.ts +5 -6
- package/src/xyz/util/formatZone.ts +3 -3
- package/src/xyz/util/getMinMaxXY.ts +19 -0
- package/src/xyz/util/padData.ts +7 -7
- package/src/xyz/xyzAutoSignalsPicking.ts +20 -19
- package/src/xyz/xyzBidimensionalFFT.ts +1 -20
- package/src/xyz/xyzJResAnalyzer.ts +21 -21
- package/lib/assignment/utils/buildAssignments.js.map +0 -1
- package/lib/assignment/utils/createMapPossibleAssignments.js.map +0 -1
- package/lib/assignment/utils/exploreTreeRec.js.map +0 -1
- package/lib/assignment/utils/getAssignment/buildAssignments.js.map +0 -1
- package/lib/assignment/utils/getAssignment/checkIDs.js.map +0 -1
- package/lib/assignment/utils/getAssignment/createMapPossibleAssignment.js.map +0 -1
- package/lib/assignment/utils/getAssignment/exploreTree.js.map +0 -1
- package/lib/assignment/utils/getAssignment/formatData.js.map +0 -1
- package/lib/assignment/utils/getAssignment/getIntegrationOfAttachedProtons.js.map +0 -1
- package/lib/assignment/utils/getAssignment/getTargetsAndCorrelations.js.map +0 -1
- package/lib/assignment/utils/getAssignment/getWorkFlow.js.map +0 -1
- package/lib/assignment/utils/getAssignment/groupCarbonTargetByIntegrationZone.js.map +0 -1
- package/lib/assignment/utils/getAssignment/isSpectraData1D.js.map +0 -1
- package/lib/assignment/utils/getAssignment/partialScore.js.map +0 -1
- package/lib/assignment/utils/getAssignment/searchIndices.js.map +0 -1
- package/lib/assignment/utils/partialScore.js.map +0 -1
- package/lib-esm/assignment/utils/buildAssignments.js.map +0 -1
- package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +0 -1
- package/lib-esm/assignment/utils/exploreTreeRec.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/buildAssignments.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/createMapPossibleAssignment.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/exploreTree.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/formatData.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/getIntegrationOfAttachedProtons.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/getTargetsAndCorrelations.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/getWorkFlow.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/groupCarbonTargetByIntegrationZone.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/isSpectraData1D.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/partialScore.js.map +0 -1
- package/lib-esm/assignment/utils/getAssignment/searchIndices.js.map +0 -1
- package/lib-esm/assignment/utils/partialScore.js.map +0 -1
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/checkIDs.d.ts +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/formatData.d.ts +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/getIntegrationOfAttachedProtons.d.ts +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/getIntegrationOfAttachedProtons.js +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/getWorkFlow.js +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/groupCarbonTargetByIntegrationZone.d.ts +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/isSpectraData1D.d.ts +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/isSpectraData1D.js +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/searchIndices.d.ts +0 -0
- /package/lib/assignment/utils/{getAssignment → generalAssignment}/searchIndices.js +0 -0
- /package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/getIntegrationOfAttachedProtons.js +0 -0
- /package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/getWorkFlow.js +0 -0
- /package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/isSpectraData1D.js +0 -0
- /package/lib-esm/assignment/utils/{getAssignment → generalAssignment}/searchIndices.js +0 -0
- /package/src/assignment/utils/{getAssignment → generalAssignment}/getIntegrationOfAttachedProtons.ts +0 -0
- /package/src/assignment/utils/{getAssignment → generalAssignment}/isSpectraData1D.ts +0 -0
- /package/src/assignment/utils/{getAssignment → generalAssignment}/searchIndices.ts +0 -0
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+
{"version":3,"file":"fftIndirectDimension.js","sourceRoot":"","sources":["../../../../src/xyz/util/fft2d/fftIndirectDimension.ts"],"names":[],"mappings":";;;;;;AACA,0DAA+B;AAC/B,iEAK+B;AAE/B,kEAG0C;AAE1C,+CAAgE;AAehE,SAAgB,oBAAoB,CAClC,IAAgE,EAChE,OAAiC;IAEjC,MAAM,MAAM,GAAG,mBAAM,CAAC,WAAW,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;IAC3C,MAAM,MAAM,GAAG,mBAAM,CAAC,WAAW,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;IAE3C,MAAM,MAAM,GAAG,MAAM,CAAC,IAAI,CAAC;IAC3B,MAAM,SAAS,GAAG,MAAM,CAAC,OAAO,CAAC;IAEjC,MAAM,EAAE,WAAW,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAC/C,MAAM,EAAE,MAAM,EAAE,QAAQ,GAAG,CAAC,EAAE,GAAG,aAAa,IAAI,EAAE,CAAC;IACrD,MAAM,UAAU,GACd,aAAa,EAAE,QAAQ,IAAI,CAAC,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,MAAM,GAAG,QAAQ,CAAC,CAAC,CAAC;IAC3E,MAAM,EAAE,WAAW,EAAE,aAAa,EAAE,eAAe,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IAErE,IAAI,EAAE,GAAG,EAAE,KAAK,EAAE,GAAG,EAAE,KAAK,EAAE,GAAG,eAAe,CAAC;IACjD,MAAM,QAAQ,GAAG,eAAe,CAAC,IAAI,CAAC;IAEtC,MAAM,QAAQ,GAAG,IAAI,mBAAM,CAAC,UAAU,EAAE,SAAS,CAAC,CAAC;IACnD,MAAM,QAAQ,GAAG,IAAI,mBAAM,CAAC,UAAU,EAAE,SAAS,CAAC,CAAC;IACnD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,EAAE,CAAC,EAAE,EAAE;QAClC,MAAM,EAAE,EAAE,EAAE,GAAG,EAAE,EAAE,EAAE,GAAG,EAAE,GAAG,IAAA,yBAAW,EACtC;YACE,EAAE,EAAE,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC;YACvB,EAAE,EAAE,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC;SACxB,EACD,aAAa,CACd,CAAC;QAEF,MAAM,KAAK,GAAG,EAAE,CAAC;QACjB,MAAM,KAAK,GAAG,EAAE,CAAC;QACjB,IAAI,OAAO,CAAC,MAAM,EAAE,WAAW,EAAE,KAAK,eAAe,EAAE;YACrD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,GAAG,CAAC,MAAM,EAAE,CAAC,IAAI,CAAC,EAAE;gBACtC,KAAK,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;gBACnB,KAAK,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;aACxB;SACF;aAAM;YACL,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,GAAG,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBACnC,KAAK,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;gBACnB,KAAK,CAAC,IAAI,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;aACrB;SACF;QAED,MAAM,WAAW,GAAG,IAAA,+BAAO,EACzB,IAAA,yBAAW,EACT;YACE,EAAE,EAAE,KAAK;YACT,EAAE,EAAE,KAAK;SACV,EACD,EAAE,kBAAkB,EAAE,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,CAChD,EACD,EAAE,cAAc,EAAE,IAAI,EAAE,CACzB,CAAC;QACF,IAAI,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,WAAW,CAAC;QAE7B,IAAI,OAAO,CAAC,eAAe,EAAE,IAAI,KAAK,IAAI,EAAE;YAC1C,EAAE,GAAG,IAAA,oCAAY,EAAC,EAAE,EAAE,EAAE,EAAE,EAAE,CAAC,CAAC;YAC9B,EAAE,GAAG,IAAI,YAAY,CAAC,EAAE,CAAC,MAAM,CAAC,CAAC;SAClC;QAED,IAAI,QAAQ,KAAK,IAAI,EAAE;YACrB,IAAI,CAAC,KAAK,CAAC,IAAI,KAAK,KAAK,SAAS,IAAI,KAAK,KAAK,SAAS,EAAE;gBACzD,0EAA0E;gBAC1E,MAAM,MAAM,GAAG,IAAA,+CAAuB,EACpC,EAAE,EAAE,EAAE,EAAE,EAAE,EACV,EAAE,aAAa,EAAE,KAAK,EAAE,CACzB,CAAC;gBACF,KAAK,GAAG,MAAM,CAAC,GAAG,CAAC;gBACnB,KAAK,GAAG,MAAM,CAAC,GAAG,CAAC;aACpB;YACD,IAAI,KAAK,KAAK,SAAS,IAAI,KAAK,KAAK,SAAS,EAAE;gBAC9C,MAAM,CAAC,MAAM,CACX,WAAW,EACX,IAAA,2CAAmB,EACjB,WAAW,EACX,CAAC,KAAK,GAAG,IAAI,CAAC,EAAE,CAAC,GAAG,GAAG,EACvB,CAAC,KAAK,GAAG,IAAI,CAAC,EAAE,CAAC,GAAG,GAAG,CACxB,CACF,CAAC;aACH;SACF;QAED,QAAQ,CAAC,SAAS,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;QAC1B,QAAQ,CAAC,SAAS,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;KAC3B;IAED,OAAO;QACL,EAAE,EAAE,QAAQ;QACZ,EAAE,EAAE,QAAQ;KACb,CAAC;AACJ,CAAC;AA3FD,oDA2FC"}
|
|
@@ -3,7 +3,7 @@ Object.defineProperty(exports, "__esModule", { value: true });
|
|
|
3
3
|
exports.removeDCOffset = void 0;
|
|
4
4
|
const ml_spectra_processing_1 = require("ml-spectra-processing");
|
|
5
5
|
function removeDCOffset(data, options) {
|
|
6
|
-
|
|
6
|
+
const { digitalFilterValue = 0 } = options;
|
|
7
7
|
const nbPoints = data.re.length;
|
|
8
8
|
const newRe = new Float64Array(data.re);
|
|
9
9
|
const newIm = new Float64Array(data.im);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"removeDCOffset.js","sourceRoot":"","sources":["../../../../src/xyz/util/fft2d/removeDCOffset.ts"],"names":[],"mappings":";;;AAAA,iEAAwD;AAExD,SAAgB,cAAc,CAAC,IAAc,EAAE,OAAY;IACzD,
|
|
1
|
+
{"version":3,"file":"removeDCOffset.js","sourceRoot":"","sources":["../../../../src/xyz/util/fft2d/removeDCOffset.ts"],"names":[],"mappings":";;;AAAA,iEAAwD;AAExD,SAAgB,cAAc,CAAC,IAAc,EAAE,OAAY;IACzD,MAAM,EAAE,kBAAkB,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IAC3C,MAAM,QAAQ,GAAG,IAAI,CAAC,EAAE,CAAC,MAAM,CAAC;IAChC,MAAM,KAAK,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;IACxC,MAAM,KAAK,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;IACxC,MAAM,SAAS,GAAG,IAAA,6BAAK,EACrB,IAAI,CAAC,EAAE,CAAC,KAAK,CAAC,CAAC,QAAQ,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,QAAQ,GAAG,kBAAkB,CAAC,CACrE,CAAC;IACF,MAAM,SAAS,GAAG,IAAA,6BAAK,EACrB,IAAI,CAAC,EAAE,CAAC,KAAK,CAAC,CAAC,QAAQ,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,QAAQ,GAAG,kBAAkB,CAAC,CACrE,CAAC;IACF,KAAK,IAAI,CAAC,GAAG,kBAAkB,EAAE,CAAC,GAAG,QAAQ,GAAG,kBAAkB,EAAE,CAAC,EAAE,EAAE;QACvE,KAAK,CAAC,CAAC,CAAC,IAAI,SAAS,CAAC;QACtB,KAAK,CAAC,CAAC,CAAC,IAAI,SAAS,CAAC;KACvB;IACD,OAAO,EAAE,EAAE,EAAE,KAAK,EAAE,EAAE,EAAE,KAAK,EAAE,CAAC;AAClC,CAAC;AAhBD,wCAgBC"}
|
|
@@ -2,10 +2,8 @@
|
|
|
2
2
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
3
|
exports.zeroFilling = void 0;
|
|
4
4
|
function zeroFilling(data, options) {
|
|
5
|
-
|
|
6
|
-
|
|
7
|
-
nbPoints = 2 ** Math.round(Math.log2(data.re.length * factor));
|
|
8
|
-
}
|
|
5
|
+
const { factor = 2, digitalFilterValue: grpdly = 0 } = options;
|
|
6
|
+
const nbPoints = options.nbPoints || 2 ** Math.round(Math.log2(data.re.length * factor));
|
|
9
7
|
let pointsToShift;
|
|
10
8
|
if (grpdly > 0) {
|
|
11
9
|
pointsToShift = Math.floor(grpdly);
|
|
@@ -14,8 +12,8 @@ function zeroFilling(data, options) {
|
|
|
14
12
|
pointsToShift = 0;
|
|
15
13
|
}
|
|
16
14
|
const { re, im } = data;
|
|
17
|
-
|
|
18
|
-
|
|
15
|
+
const newRE = new Float64Array(nbPoints);
|
|
16
|
+
const newIM = new Float64Array(nbPoints);
|
|
19
17
|
const length = Math.min(nbPoints, re.length);
|
|
20
18
|
newRE.set(re.slice(0, length - pointsToShift));
|
|
21
19
|
newIM.set(im.slice(0, length - pointsToShift));
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"zeroFilling.js","sourceRoot":"","sources":["../../../../src/xyz/util/fft2d/zeroFilling.ts"],"names":[],"mappings":";;;AAQA,SAAgB,WAAW,CAAC,IAAc,EAAE,OAA2B;IACrE,
|
|
1
|
+
{"version":3,"file":"zeroFilling.js","sourceRoot":"","sources":["../../../../src/xyz/util/fft2d/zeroFilling.ts"],"names":[],"mappings":";;;AAQA,SAAgB,WAAW,CAAC,IAAc,EAAE,OAA2B;IACrE,MAAM,EAAE,MAAM,GAAG,CAAC,EAAE,kBAAkB,EAAE,MAAM,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IAE/D,MAAM,QAAQ,GACZ,OAAO,CAAC,QAAQ,IAAI,CAAC,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,MAAM,GAAG,MAAM,CAAC,CAAC,CAAC;IAE1E,IAAI,aAAa,CAAC;IAClB,IAAI,MAAM,GAAG,CAAC,EAAE;QACd,aAAa,GAAG,IAAI,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC;KACpC;SAAM;QACL,aAAa,GAAG,CAAC,CAAC;KACnB;IAED,MAAM,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,IAAI,CAAC;IAExB,MAAM,KAAK,GAAG,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IACzC,MAAM,KAAK,GAAG,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IAEzC,MAAM,MAAM,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,EAAE,EAAE,CAAC,MAAM,CAAC,CAAC;IAE7C,KAAK,CAAC,GAAG,CAAC,EAAE,CAAC,KAAK,CAAC,CAAC,EAAE,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC;IAC/C,KAAK,CAAC,GAAG,CAAC,EAAE,CAAC,KAAK,CAAC,CAAC,EAAE,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC;IAE/C,IAAI,aAAa,GAAG,CAAC,IAAI,aAAa,GAAG,QAAQ,EAAE;QACjD,KAAK,CAAC,GAAG,CAAC,EAAE,CAAC,KAAK,CAAC,EAAE,CAAC,MAAM,GAAG,aAAa,CAAC,EAAE,QAAQ,GAAG,aAAa,CAAC,CAAC;QACzE,KAAK,CAAC,GAAG,CAAC,EAAE,CAAC,KAAK,CAAC,EAAE,CAAC,MAAM,GAAG,aAAa,CAAC,EAAE,QAAQ,GAAG,aAAa,CAAC,CAAC;KAC1E;IAED,OAAO,EAAE,EAAE,EAAE,KAAK,EAAE,EAAE,EAAE,KAAK,EAAE,CAAC;AAClC,CAAC;AA7BD,kCA6BC"}
|
|
@@ -3,10 +3,10 @@ Object.defineProperty(exports, "__esModule", { value: true });
|
|
|
3
3
|
exports.formatZones = void 0;
|
|
4
4
|
const uuid_1 = require("@lukeed/uuid");
|
|
5
5
|
function formatZones(signals) {
|
|
6
|
-
|
|
6
|
+
const zones = [];
|
|
7
7
|
for (const signal of signals) {
|
|
8
|
-
|
|
9
|
-
|
|
8
|
+
const minMax1 = [Number.MAX_VALUE, 0];
|
|
9
|
+
const minMax2 = [Number.MAX_VALUE, 0];
|
|
10
10
|
for (const peak of signal.peaks || []) {
|
|
11
11
|
if (peak.minX < minMax1[0]) {
|
|
12
12
|
minMax1[0] = peak.minX;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"formatZone.js","sourceRoot":"","sources":["../../../src/xyz/util/formatZone.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAKhD,SAAgB,WAAW,CAAC,OAA4B;IACtD,
|
|
1
|
+
{"version":3,"file":"formatZone.js","sourceRoot":"","sources":["../../../src/xyz/util/formatZone.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAKhD,SAAgB,WAAW,CAAC,OAA4B;IACtD,MAAM,KAAK,GAAoB,EAAE,CAAC;IAClC,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,MAAM,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACtC,MAAM,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACtC,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,KAAK,IAAI,EAAE,EAAE;YACrC,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;SACF;QACD,KAAK,CAAC,IAAI,CAAC;YACT,EAAE,EAAE,IAAA,SAAU,GAAE;YAChB,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,OAAO,EAAE,CAAC,MAAM,CAAC;SAClB,CAAC,CAAC;KACJ;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAjCD,kCAiCC"}
|
|
@@ -0,0 +1,23 @@
|
|
|
1
|
+
"use strict";
|
|
2
|
+
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
|
+
exports.getMinMaxXY = void 0;
|
|
4
|
+
function getMinMaxXY(info) {
|
|
5
|
+
const min = [];
|
|
6
|
+
const max = [];
|
|
7
|
+
for (let i = 0; i < info.baseFrequency.length; i++) {
|
|
8
|
+
const baseFrequency = Number.parseFloat(info.baseFrequency[i]);
|
|
9
|
+
const frequencyOffset = Number.parseFloat(info.frequencyOffset[i]);
|
|
10
|
+
const spectralWidth = Number.parseFloat(info.spectralWidth[i]);
|
|
11
|
+
const offset = frequencyOffset / baseFrequency;
|
|
12
|
+
min.push(offset - spectralWidth * 0.5);
|
|
13
|
+
max.push(offset + spectralWidth * 0.5);
|
|
14
|
+
}
|
|
15
|
+
return {
|
|
16
|
+
minX: min[0],
|
|
17
|
+
maxX: max[0],
|
|
18
|
+
minY: min[1],
|
|
19
|
+
maxY: max[1],
|
|
20
|
+
};
|
|
21
|
+
}
|
|
22
|
+
exports.getMinMaxXY = getMinMaxXY;
|
|
23
|
+
//# sourceMappingURL=getMinMaxXY.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"getMinMaxXY.js","sourceRoot":"","sources":["../../../src/xyz/util/getMinMaxXY.ts"],"names":[],"mappings":";;;AAAA,SAAgB,WAAW,CAAC,IAAS;IACnC,MAAM,GAAG,GAAa,EAAE,CAAC;IACzB,MAAM,GAAG,GAAa,EAAE,CAAC;IACzB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,aAAa,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAClD,MAAM,aAAa,GAAG,MAAM,CAAC,UAAU,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC,CAAC;QAC/D,MAAM,eAAe,GAAG,MAAM,CAAC,UAAU,CAAC,IAAI,CAAC,eAAe,CAAC,CAAC,CAAC,CAAC,CAAC;QACnE,MAAM,aAAa,GAAG,MAAM,CAAC,UAAU,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC,CAAC;QAC/D,MAAM,MAAM,GAAG,eAAe,GAAG,aAAa,CAAC;QAC/C,GAAG,CAAC,IAAI,CAAC,MAAM,GAAG,aAAa,GAAG,GAAG,CAAC,CAAC;QACvC,GAAG,CAAC,IAAI,CAAC,MAAM,GAAG,aAAa,GAAG,GAAG,CAAC,CAAC;KACxC;IAED,OAAO;QACL,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;QACZ,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;QACZ,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;QACZ,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;KACb,CAAC;AACJ,CAAC;AAlBD,kCAkBC"}
|
package/lib/xyz/util/padData.js
CHANGED
|
@@ -2,20 +2,20 @@
|
|
|
2
2
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
3
|
exports.padData = void 0;
|
|
4
4
|
function padData(spectraData, options) {
|
|
5
|
-
|
|
5
|
+
const { minX, maxX, minY, maxY } = spectraData;
|
|
6
6
|
const width = options.width;
|
|
7
|
-
|
|
8
|
-
|
|
9
|
-
|
|
10
|
-
|
|
7
|
+
const nbPoints = spectraData.z[0].length;
|
|
8
|
+
const nbSubSpectra = spectraData.z.length;
|
|
9
|
+
const yInterval = (maxY - minY) / (nbSubSpectra - 1);
|
|
10
|
+
const xInterval = (maxX - minX) / (nbPoints - 1);
|
|
11
11
|
let yDiff = width - nbSubSpectra;
|
|
12
12
|
let xDiff = Math.max(width - nbPoints, 0);
|
|
13
13
|
if (xDiff % 2)
|
|
14
14
|
xDiff++;
|
|
15
15
|
if (yDiff % 2)
|
|
16
16
|
yDiff++;
|
|
17
|
-
|
|
18
|
-
|
|
17
|
+
const xOffset = xDiff / 2;
|
|
18
|
+
const yOffset = yDiff / 2;
|
|
19
19
|
const newMatrix = [];
|
|
20
20
|
for (let i = 0; i < nbSubSpectra + yDiff; i++) {
|
|
21
21
|
newMatrix.push(new Float64Array(nbPoints + xDiff));
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"padData.js","sourceRoot":"","sources":["../../../src/xyz/util/padData.ts"],"names":[],"mappings":";;;AAEA,SAAgB,OAAO,CACrB,WAA6B,EAC7B,OAA0B;IAE1B,
|
|
1
|
+
{"version":3,"file":"padData.js","sourceRoot":"","sources":["../../../src/xyz/util/padData.ts"],"names":[],"mappings":";;;AAEA,SAAgB,OAAO,CACrB,WAA6B,EAC7B,OAA0B;IAE1B,MAAM,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,WAAW,CAAC;IAE/C,MAAM,KAAK,GAAG,OAAO,CAAC,KAAK,CAAC;IAE5B,MAAM,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACzC,MAAM,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;IAE1C,MAAM,SAAS,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,YAAY,GAAG,CAAC,CAAC,CAAC;IACrD,MAAM,SAAS,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,GAAG,CAAC,CAAC,CAAC;IAEjD,IAAI,KAAK,GAAG,KAAK,GAAG,YAAY,CAAC;IACjC,IAAI,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,QAAQ,EAAE,CAAC,CAAC,CAAC;IAC1C,IAAI,KAAK,GAAG,CAAC;QAAE,KAAK,EAAE,CAAC;IACvB,IAAI,KAAK,GAAG,CAAC;QAAE,KAAK,EAAE,CAAC;IAEvB,MAAM,OAAO,GAAG,KAAK,GAAG,CAAC,CAAC;IAC1B,MAAM,OAAO,GAAG,KAAK,GAAG,CAAC,CAAC;IAE1B,MAAM,SAAS,GAAmB,EAAE,CAAC;IACrC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,YAAY,GAAG,KAAK,EAAE,CAAC,EAAE,EAAE;QAC7C,SAAS,CAAC,IAAI,CAAC,IAAI,YAAY,CAAC,QAAQ,GAAG,KAAK,CAAC,CAAC,CAAC;KACpD;IACD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,YAAY,EAAE,CAAC,EAAE,EAAE;QACrC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,SAAS,CAAC,CAAC,GAAG,OAAO,CAAC,CAAC,GAAG,CAAC,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC;SACvD;KACF;IAED,OAAO;QACL,GAAG,WAAW;QACd,CAAC,EAAE,SAAS;QACZ,IAAI,EAAE,IAAI,GAAG,OAAO,GAAG,SAAS;QAChC,IAAI,EAAE,IAAI,GAAG,OAAO,GAAG,SAAS;QAChC,IAAI,EAAE,IAAI,GAAG,OAAO,GAAG,SAAS;QAChC,IAAI,EAAE,IAAI,GAAG,OAAO,GAAG,SAAS;KACjC,CAAC;AACJ,CAAC;AAxCD,0BAwCC"}
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@@ -48,7 +48,8 @@ const smallFilter = [
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function xyzAutoSignalsPicking(spectraData, options) {
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const { sizeToPad = 14, realTopDetection = true, nuclei = ['1H', '1H'], observedFrequencies, enhanceSymmetry = false, clean = true, maxPercentCutOff = 0.03, tolerances = [24, 24], convolutionByFFT = true, kernel: kernelOptions, } = options;
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let { thresholdFactor = 0.5 } = options;
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throw new Error('observedFrequencies is mandatory');
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const absoluteData = new Float64Array(nbPoints * nbSubSpectra);
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const originalData = new Float64Array(nbPoints * nbSubSpectra);
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const spectrum = spectraData.z[iSubSpectra];
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const index = iSubSpectra * nbPoints + iCol;
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absoluteData[index] = Math.abs(spectrum[iCol]);
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const kernel = kernelOptions ? (0, getKernel_1.getKernel)(kernelOptions) : smallFilter;
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const convolutedSpectrum = convolutionByFFT
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? convolution.fft(absoluteData, kernel, {
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@@ -113,12 +114,12 @@ function xyzAutoSignalsPicking(spectraData, options) {
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}
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exports.xyzAutoSignalsPicking = xyzAutoSignalsPicking;
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function createSignals2D(peaks, options) {
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const { nCols, nRows, absoluteData, originalData, observedFrequencies, tolerances, nuclei, realTopDetection, minY, maxY, minX, maxX, } = options;
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const [nucleusX, nucleusY] = nuclei;
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const [toleranceX, toleranceY] = tolerances;
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const [observeFrequencyX, observeFrequencyY] = observedFrequencies;
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const dy = (maxY - minY) / (nRows - 1);
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const dx = (maxX - minX) / (nCols - 1);
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peaks = (0, determineRealTop_1.determineRealTop)(peaks, {
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nCols,
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@@ -131,7 +132,7 @@ function createSignals2D(peaks, options) {
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});
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}
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+
const { x, y } = peaks[i];
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136
|
peaks[i].x = minX + dx * x;
|
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137
|
peaks[i].y = minY + dy * y;
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|
peaks[i].minX = minX + dx * peaks[i].minX;
|
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@@ -142,7 +143,7 @@ function createSignals2D(peaks, options) {
|
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|
142
143
|
}
|
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|
// The connectivity matrix is an square and symmetric matrix, so we'll only store the upper diagonal in an
|
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|
// array like form
|
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|
-
|
|
146
|
+
const connectivity = [];
|
|
146
147
|
for (let i = 0; i < peaks.length; i++) {
|
|
147
148
|
for (let j = i; j < peaks.length; j++) {
|
|
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149
|
if (Math.abs(peaks[i].x - peaks[j].x) * observeFrequencyX < toleranceX &&
|
|
@@ -155,11 +156,11 @@ function createSignals2D(peaks, options) {
|
|
|
155
156
|
}
|
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156
157
|
}
|
|
157
158
|
}
|
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|
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|
|
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|
-
|
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159
|
+
const clusters = (0, ml_simple_clustering_1.default)(connectivity);
|
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|
+
const signals = [];
|
|
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161
|
if (clusters) {
|
|
161
162
|
for (const cluster of clusters) {
|
|
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|
-
|
|
163
|
+
const signal = {
|
|
163
164
|
id: (0, uuid_1.v4)(),
|
|
164
165
|
x: {
|
|
165
166
|
delta: 0,
|
|
@@ -172,7 +173,7 @@ function createSignals2D(peaks, options) {
|
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|
172
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|
resolution: dy,
|
|
173
174
|
},
|
|
174
175
|
};
|
|
175
|
-
|
|
176
|
+
const peaks2D = [];
|
|
176
177
|
let sumZ = 0;
|
|
177
178
|
for (let jPeak = 0; jPeak < cluster.length; jPeak++) {
|
|
178
179
|
if (cluster[jPeak] === 1) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
|
1
|
+
{"version":3,"file":"xyzAutoSignalsPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoSignalsPicking.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;;;;AAAA,uCAAgD;AAEhD,mEAAqD;AACrD,0EAA4D;AAE5D,gFAAoD;AAEpD,+DAA4D;AAC5D,qEAAkE;AAClE,uDAAoD;AAEpD,2EAA6D;AAI7D,4CAAyC;AAEzC,MAAM,WAAW,GAAG;IAClB,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;CAC5B,CAAC;AA+DF,SAAgB,qBAAqB,CACnC,WAA6B,EAC7B,OAAqC;IAErC,MAAM,EACJ,SAAS,GAAG,EAAE,EACd,gBAAgB,GAAG,IAAI,EACvB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,EACnB,eAAe,GAAG,KAAK,EACvB,KAAK,GAAG,IAAI,EACZ,gBAAgB,GAAG,IAAI,EACvB,UAAU,GAAG,CAAC,EAAE,EAAE,EAAE,CAAC,EACrB,gBAAgB,GAAG,IAAI,EACvB,MAAM,EAAE,aAAa,GACtB,GAAG,OAAO,CAAC;IAEZ,IAAI,EAAE,eAAe,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IAExC,IACE,CAAC,KAAK,CAAC,OAAO,CAAC,mBAAmB,CAAC;QACnC,CAAC,WAAW,CAAC,MAAM,CAAC,mBAAmB,CAAC,EACxC;QACA,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,eAAe,GAAG,eAAe,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,eAAe,CAAC,CAAC;IAExE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACvC,IAAI,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;IAExC,IAAI,YAAY,GAAG,SAAS,EAAE;QAC5B,WAAW,GAAG,IAAA,iBAAO,EAAC,WAAW,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,CAAC,CAAC;QACzD,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;QACnC,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;KACrC;IAED,MAAM,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAC/D,MAAM,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAE/D,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,YAAY,EAAE,WAAW,EAAE,EAAE;QACnE,MAAM,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,WAAW,CAAC,CAAC;QAC5C,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,QAAQ,EAAE,IAAI,EAAE,EAAE;YAC1C,MAAM,KAAK,GAAG,WAAW,GAAG,QAAQ,GAAG,IAAI,CAAC;YAC5C,YAAY,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;YAC/C,YAAY,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,8CAA8C;SACrF;KACF;IAED,MAAM,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC,IAAA,qBAAS,EAAC,aAAa,CAAC,CAAC,CAAC,CAAC,WAAW,CAAC;IAEtE,MAAM,kBAAkB,GAAG,gBAAgB;QACzC,CAAC,CAAC,WAAW,CAAC,GAAG,CAAC,YAAY,EAAE,MAAM,EAAE;YACpC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC;QACJ,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,YAAY,EAAE,MAAM,EAAE;YACvC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;IAEP,IAAI,QAAQ,GAAG,iBAAiB,CAAC,iBAAiB,CAAC,YAAY,EAAE;QAC/D,YAAY;QACZ,YAAY,EAAE,kBAAkB;QAChC,IAAI,EAAE,YAAY;QAClB,IAAI,EAAE,QAAQ;QACd,OAAO,EAAE,eAAe;KACzB,CAAC,CAAC;IAEH,IAAI,KAAK,EAAE;QACT,sEAAsE;QACtE,QAAQ,GAAG,aAAa,CAAC,KAAK,CAAC,QAAQ,EAAE,gBAAgB,CAAC,CAAC;KAC5D;IAED,IAAI,OAAO,GAAG,eAAe,CAAC,IAAA,6BAAa,EAAC,QAAQ,CAAC,EAAE;QACrD,KAAK,EAAE,YAAY;QACnB,KAAK,EAAE,QAAQ;QACf,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,YAAY;QACZ,YAAY;QACZ,UAAU;QACV,MAAM;QACN,mBAAmB;QACnB,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,eAAe,EAAE;QACnB,OAAO,GAAG,aAAa,CAAC,eAAe,CAAC,OAAO,CAAC,CAAC;KAClD;IAED,OAAO,OAAO,CAAC;AACjB,CAAC;AA9FD,sDA8FC;AAuBD,SAAS,eAAe,CACtB,KAAU,EACV,OAA+B;IAE/B,MAAM,EACJ,KAAK,EACL,KAAK,EACL,YAAY,EACZ,YAAY,EACZ,mBAAmB,EACnB,UAAU,EACV,MAAM,EACN,gBAAgB,EAChB,IAAI,EACJ,IAAI,EACJ,IAAI,EACJ,IAAI,GACL,GAAG,OAAO,CAAC;IAEZ,MAAM,CAAC,QAAQ,EAAE,QAAQ,CAAC,GAAG,MAAM,CAAC;IACpC,MAAM,CAAC,UAAU,EAAE,UAAU,CAAC,GAAG,UAAU,CAAC;IAC5C,MAAM,CAAC,iBAAiB,EAAE,iBAAiB,CAAC,GAAG,mBAAmB,CAAC;IAEnE,MAAM,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IACvC,MAAM,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAEvC,IAAI,gBAAgB,EAAE;QACpB,KAAK,GAAG,IAAA,mCAAgB,EAAC,KAAK,EAAE;YAC9B,KAAK;YACL,YAAY;YACZ,YAAY;YACZ,IAAI;YACJ,IAAI;YACJ,IAAI;YACJ,IAAI;SACL,CAAC,CAAC;KACJ;IAED,KAAK,IAAI,CAAC,GAAG,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;QAC1B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1C,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1C,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAA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@@ -4,6 +4,7 @@ exports.xyzBidimensionalFFT = void 0;
|
|
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4
4
|
const quadrature_1 = require("./quadrature");
|
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5
5
|
const fftDirectDimension_1 = require("./util/fft2d/fftDirectDimension");
|
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6
6
|
const fftIndirectDimension_1 = require("./util/fft2d/fftIndirectDimension");
|
|
7
|
+
const getMinMaxXY_1 = require("./util/getMinMaxXY");
|
|
7
8
|
function xyzBidimensionalFFT(data, options) {
|
|
8
9
|
ensureData2DFid(data);
|
|
9
10
|
const { info, fnMode, digitalFilterValue = 0, zeroFilling: zeroFillingGeneral, } = options;
|
|
@@ -29,7 +30,7 @@ function xyzBidimensionalFFT(data, options) {
|
|
|
29
30
|
fnMode,
|
|
30
31
|
zeroFilling: { nbPoints: nbPointsF1 },
|
|
31
32
|
});
|
|
32
|
-
const minMaxXY = getMinMaxXY(info);
|
|
33
|
+
const minMaxXY = (0, getMinMaxXY_1.getMinMaxXY)(info);
|
|
33
34
|
return {
|
|
34
35
|
re: {
|
|
35
36
|
z: convertToDoubleArray(reResult),
|
|
@@ -58,22 +59,4 @@ function convertToDoubleArray(data) {
|
|
|
58
59
|
}
|
|
59
60
|
return result;
|
|
60
61
|
}
|
|
61
|
-
function getMinMaxXY(info) {
|
|
62
|
-
const min = [];
|
|
63
|
-
const max = [];
|
|
64
|
-
for (let i = 0; i < info.baseFrequency.length; i++) {
|
|
65
|
-
const baseFrequency = Number.parseFloat(info.baseFrequency[i]);
|
|
66
|
-
const frequencyOffset = Number.parseFloat(info.frequencyOffset[i]);
|
|
67
|
-
const spectralWidth = Number.parseFloat(info.spectralWidth[i]);
|
|
68
|
-
const offset = frequencyOffset / baseFrequency;
|
|
69
|
-
min.push(offset - spectralWidth * 0.5);
|
|
70
|
-
max.push(offset + spectralWidth * 0.5);
|
|
71
|
-
}
|
|
72
|
-
return {
|
|
73
|
-
minX: min[0],
|
|
74
|
-
maxX: max[0],
|
|
75
|
-
minY: min[1],
|
|
76
|
-
maxY: max[1],
|
|
77
|
-
};
|
|
78
|
-
}
|
|
79
62
|
//# sourceMappingURL=xyzBidimensionalFFT.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzBidimensionalFFT.js","sourceRoot":"","sources":["../../src/xyz/xyzBidimensionalFFT.ts"],"names":[],"mappings":";;;AAKA,6CAA0C;AAC1C,wEAGyC;AACzC,4EAG2C;
|
|
1
|
+
{"version":3,"file":"xyzBidimensionalFFT.js","sourceRoot":"","sources":["../../src/xyz/xyzBidimensionalFFT.ts"],"names":[],"mappings":";;;AAKA,6CAA0C;AAC1C,wEAGyC;AACzC,4EAG2C;AAE3C,oDAAiD;AAejD,SAAgB,mBAAmB,CACjC,IAAe,EACf,OAAgC;IAEhC,eAAe,CAAC,IAAI,CAAC,CAAC;IAEtB,MAAM,EACJ,IAAI,EACJ,MAAM,EACN,kBAAkB,GAAG,CAAC,EACtB,WAAW,EAAE,kBAAkB,GAChC,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,IAAA,uBAAU,EAAC,IAAI,EAAE,EAAE,MAAM,EAAE,CAAC,CAAC;IAEjD,MAAM,EAAE,EAAE,EAAE,MAAM,EAAE,GAAG,WAAW,CAAC;IACnC,MAAM,MAAM,GAAG,MAAM,CAAC,MAAM,CAAC;IAC7B,MAAM,SAAS,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACnC,MAAM,EAAE,MAAM,GAAG,EAAE,EAAE,QAAQ,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IAE/C,MAAM,EAAE,WAAW,EAAE,aAAa,GAAG,kBAAkB,EAAE,GAAG,MAAM,CAAC;IAEnE,MAAM,EAAE,MAAM,EAAE,QAAQ,GAAG,CAAC,EAAE,GAAG,aAAa,IAAI,EAAE,CAAC;IACrD,MAAM,UAAU,GACd,aAAa,EAAE,QAAQ,IAAI,CAAC,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,SAAS,GAAG,QAAQ,CAAC,CAAC,CAAC;IAE9E,MAAM,WAAW,GAAG,IAAA,uCAAkB,EAAC,WAAW,EAAE;QAClD,GAAG,MAAM;QACT,MAAM;QACN,kBAAkB;QAClB,WAAW,EAAE,EAAE,QAAQ,EAAE,UAAU,EAAE;KACtC,CAAC,CAAC;IAEH,MAAM,EAAE,WAAW,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAC/C,MAAM,EAAE,MAAM,EAAE,QAAQ,GAAG,CAAC,EAAE,GAAG,aAAa,IAAI,EAAE,CAAC;IACrD,MAAM,UAAU,GACd,aAAa,EAAE,QAAQ,IAAI,CAAC,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,MAAM,GAAG,QAAQ,CAAC,CAAC,CAAC;IAC3E,MAAM,EAAE,EAAE,EAAE,QAAQ,EAAE,EAAE,EAAE,QAAQ,EAAE,GAAG,IAAA,2CAAoB,EAAC,WAAW,EAAE;QACvE,GAAG,QAAQ;QACX,MAAM;QACN,WAAW,EAAE,EAAE,QAAQ,EAAE,UAAU,EAAE;KACtC,CAAC,CAAC;IAEH,MAAM,QAAQ,GAAG,IAAA,yBAAW,EAAC,IAAI,CAAC,CAAC;IACnC,OAAO;QACL,EAAE,EAAE;YACF,CAAC,EAAE,oBAAoB,CAAC,QAAQ,CAAC;YACjC,IAAI,EAAE,QAAQ,CAAC,GAAG,EAAE;YACpB,IAAI,EAAE,QAAQ,CAAC,GAAG,EAAE;YACpB,GAAG,QAAQ;SACZ;QACD,EAAE,EAAE;YACF,CAAC,EAAE,oBAAoB,CAAC,QAAQ,CAAC;YACjC,IAAI,EAAE,QAAQ,CAAC,GAAG,EAAE;YACpB,IAAI,EAAE,QAAQ,CAAC,GAAG,EAAE;YACpB,GAAG,QAAQ;SACZ;KACF,CAAC;AACJ,CAAC;AA1DD,kDA0DC;AAED,SAAS,eAAe,CAAC,IAAe;IACtC,IAAI,CAAC,CAAC,IAAI,IAAI,IAAI,CAAC,EAAE;QACnB,MAAM,IAAI,KAAK,CAAC,mDAAmD,CAAC,CAAC;KACtE;AACH,CAAC;AAED,SAAS,oBAAoB,CAAC,IAAY;IACxC,MAAM,MAAM,GAAkB,IAAI,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;IACnD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,EAAE,EAAE;QAClC,MAAM,CAAC,CAAC,CAAC,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,CAAC;KAC9C;IACD,OAAO,MAAM,CAAC;AAChB,CAAC"}
|
|
@@ -11,10 +11,10 @@ const jAnalyzer_1 = __importDefault(require("../signals/utils/jAnalyzer"));
|
|
|
11
11
|
const formatZone_1 = require("./util/formatZone");
|
|
12
12
|
const { parse, stringify } = JSON;
|
|
13
13
|
function xyzJResAnalyzer(signals, options = {}) {
|
|
14
|
-
|
|
14
|
+
const { reference = 0, getZones = false, referenceMaxShiftError = 0.08, tolerances = [10, 100], nuclei = ['1H', '1H'], observedFrequencies = [400, 400], jAnalyzer = {
|
|
15
15
|
jAxisKey: { jAxis: 'y', intensity: 'z' },
|
|
16
16
|
}, } = options;
|
|
17
|
-
|
|
17
|
+
const temporalSignals = compilePattern(signals, {
|
|
18
18
|
observedFrequencies,
|
|
19
19
|
tolerances,
|
|
20
20
|
nuclei,
|
|
@@ -23,7 +23,7 @@ function xyzJResAnalyzer(signals, options = {}) {
|
|
|
23
23
|
//check if the signal are symmetric around the reference
|
|
24
24
|
let signals2D = [];
|
|
25
25
|
for (const tempSignal of temporalSignals) {
|
|
26
|
-
|
|
26
|
+
const delta = tempSignal.y.delta;
|
|
27
27
|
if (Math.abs(delta - reference) > referenceMaxShiftError)
|
|
28
28
|
continue;
|
|
29
29
|
signals2D.push(tempSignal);
|
|
@@ -33,8 +33,8 @@ function xyzJResAnalyzer(signals, options = {}) {
|
|
|
33
33
|
}
|
|
34
34
|
exports.xyzJResAnalyzer = xyzJResAnalyzer;
|
|
35
35
|
function compilePattern(signals, options) {
|
|
36
|
-
|
|
37
|
-
|
|
36
|
+
const { observedFrequencies, tolerances, nuclei, jAnalyzer: jAnalyzerOptions, } = options;
|
|
37
|
+
const signalOptions = {
|
|
38
38
|
observedFrequencies,
|
|
39
39
|
tolerances,
|
|
40
40
|
nuclei,
|
|
@@ -45,7 +45,7 @@ function compilePattern(signals, options) {
|
|
|
45
45
|
const newSignals = [];
|
|
46
46
|
//adapt to 1D jAnalyzer
|
|
47
47
|
for (const signal of signals) {
|
|
48
|
-
|
|
48
|
+
const peaks = [];
|
|
49
49
|
for (const peak of signal.peaks || []) {
|
|
50
50
|
peaks.push({
|
|
51
51
|
...peak,
|
|
@@ -75,10 +75,10 @@ function compilePattern(signals, options) {
|
|
|
75
75
|
signal.multiplicity !== 'm' &&
|
|
76
76
|
signal.multiplicity !== '') {
|
|
77
77
|
// Create a new signal with the removed peaks
|
|
78
|
-
|
|
78
|
+
const peaksO = [];
|
|
79
79
|
for (let j = signal.maskPattern.length - 1; j >= 0; j--) {
|
|
80
80
|
if (!signal.maskPattern[j]) {
|
|
81
|
-
|
|
81
|
+
const peakR = signal.peaks.splice(j, 1)[0];
|
|
82
82
|
peaksO.push(peakR);
|
|
83
83
|
signal.mask.splice(j, 1);
|
|
84
84
|
signal.mask2?.splice(j, 1);
|
|
@@ -88,7 +88,7 @@ function compilePattern(signals, options) {
|
|
|
88
88
|
}
|
|
89
89
|
if (peaksO.length > 0) {
|
|
90
90
|
peaksO.reverse();
|
|
91
|
-
|
|
91
|
+
const signals2D = createSignals2D(peaksO, signalOptions);
|
|
92
92
|
for (const signal of signals2D) {
|
|
93
93
|
newSignals.push(signal);
|
|
94
94
|
}
|
|
@@ -101,14 +101,14 @@ function compilePattern(signals, options) {
|
|
|
101
101
|
return signals;
|
|
102
102
|
}
|
|
103
103
|
function createSignals2D(peaksInput, options) {
|
|
104
|
-
|
|
104
|
+
const { observedFrequencies, tolerances, nuclei, dx, dy } = options;
|
|
105
105
|
const peaks = parse(stringify(peaksInput));
|
|
106
|
-
|
|
107
|
-
|
|
108
|
-
|
|
106
|
+
const [nucleusX, nucleusY] = nuclei;
|
|
107
|
+
const [toleranceX, toleranceY] = tolerances;
|
|
108
|
+
const [observeFrequencyX, observeFrequencyY] = observedFrequencies;
|
|
109
109
|
// The connectivity matrix is an square and symmetric matrix, so we'll only store the upper diagonal in an
|
|
110
110
|
// array like form
|
|
111
|
-
|
|
111
|
+
const connectivity = [];
|
|
112
112
|
for (let i = 0; i < peaks.length; i++) {
|
|
113
113
|
for (let j = i; j < peaks.length; j++) {
|
|
114
114
|
if (Math.abs(peaks[i].x - peaks[j].x) * observeFrequencyX < toleranceX &&
|
|
@@ -121,11 +121,11 @@ function createSignals2D(peaksInput, options) {
|
|
|
121
121
|
}
|
|
122
122
|
}
|
|
123
123
|
}
|
|
124
|
-
|
|
125
|
-
|
|
124
|
+
const clusters = (0, ml_simple_clustering_1.default)(connectivity);
|
|
125
|
+
const signals = [];
|
|
126
126
|
if (clusters) {
|
|
127
|
-
for (
|
|
128
|
-
|
|
127
|
+
for (const cluster of clusters) {
|
|
128
|
+
const signal = {
|
|
129
129
|
id: (0, uuid_1.v4)(),
|
|
130
130
|
nucleusX,
|
|
131
131
|
nucleusY,
|
|
@@ -142,9 +142,9 @@ function createSignals2D(peaksInput, options) {
|
|
|
142
142
|
shiftX: 0,
|
|
143
143
|
shiftY: 0,
|
|
144
144
|
};
|
|
145
|
-
|
|
146
|
-
|
|
147
|
-
|
|
145
|
+
const peaks2D = [];
|
|
146
|
+
const minMax1 = [Number.MAX_VALUE, 0];
|
|
147
|
+
const minMax2 = [Number.MAX_VALUE, 0];
|
|
148
148
|
let sumZ = 0;
|
|
149
149
|
for (let jPeak = cluster.length - 1; jPeak >= 0; jPeak--) {
|
|
150
150
|
if (cluster[jPeak] === 1) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzJResAnalyzer.js","sourceRoot":"","sources":["../../src/xyz/xyzJResAnalyzer.ts"],"names":[],"mappings":";;;;;;AAAA,uCAAgD;AAGhD,gFAAoD;AAEpD,+DAA4D;AAO5D,2EAAmD;AAInD,kDAAgD;AAEhD,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,IAAI,CAAC;AAsClC,SAAgB,eAAe,CAC7B,OAAsB,EACtB,UAAkC,EAAE;IAEpC,
|
|
1
|
+
{"version":3,"file":"xyzJResAnalyzer.js","sourceRoot":"","sources":["../../src/xyz/xyzJResAnalyzer.ts"],"names":[],"mappings":";;;;;;AAAA,uCAAgD;AAGhD,gFAAoD;AAEpD,+DAA4D;AAO5D,2EAAmD;AAInD,kDAAgD;AAEhD,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,IAAI,CAAC;AAsClC,SAAgB,eAAe,CAC7B,OAAsB,EACtB,UAAkC,EAAE;IAEpC,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,QAAQ,GAAG,KAAK,EAChB,sBAAsB,GAAG,IAAI,EAC7B,UAAU,GAAG,CAAC,EAAE,EAAE,GAAG,CAAC,EACtB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,GAAG,CAAC,GAAG,EAAE,GAAG,CAAC,EAChC,SAAS,GAAG;QACV,QAAQ,EAAE,EAAE,KAAK,EAAE,GAAG,EAAE,SAAS,EAAE,GAAG,EAAE;KACzC,GACF,GAAG,OAAO,CAAC;IACZ,MAAM,eAAe,GAAG,cAAc,CAAC,OAAO,EAAE;QAC9C,mBAAmB;QACnB,UAAU;QACV,MAAM;QACN,SAAS;KACV,CAAC,CAAC;IACH,wDAAwD;IACxD,IAAI,SAAS,GAAU,EAAE,CAAC;IAC1B,KAAK,MAAM,UAAU,IAAI,eAAe,EAAE;QACxC,MAAM,KAAK,GAAG,UAAU,CAAC,CAAC,CAAC,KAAK,CAAC;QACjC,IAAI,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,SAAS,CAAC,GAAG,sBAAsB;YAAE,SAAS;QACnE,SAAS,CAAC,IAAI,CAAC,UAAU,CAAC,CAAC;KAC5B;IAED,SAAS,GAAG,IAAA,6BAAa,EAAC,SAAS,CAAC,CAAC;IAErC,OAAO,QAAQ,CAAC,CAAC,CAAC,IAAA,wBAAW,EAAC,SAAS,CAAC,CAAC,CAAC,CAAC,SAAS,CAAC;AACvD,CAAC;AAhCD,0CAgCC;AAED,SAAS,cAAc,CACrB,OAAsB,EACtB,OAAuC;IAEvC,MAAM,EACJ,mBAAmB,EACnB,UAAU,EACV,MAAM,EACN,SAAS,EAAE,gBAAgB,GAC5B,GAAG,OAAO,CAAC;IAEZ,MAAM,aAAa,GAAG;QACpB,mBAAmB;QACnB,UAAU;QACV,MAAM;QACN,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,UAAU;QAC3B,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,UAAU;KAC5B,CAAC;IAEF,MAAM,YAAY,GAAG,IAAI,GAAG,mBAAmB,CAAC,CAAC,CAAC,CAAC;IACnD,MAAM,UAAU,GAA0B,EAAE,CAAC;IAC7C,uBAAuB;IACvB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,MAAM,KAAK,GAAkB,EAAE,CAAC;QAChC,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,KAAK,IAAI,EAAE,EAAE;YACrC,KAAK,CAAC,IAAI,CAAC;gBACT,GAAG,IAAI;gBACP,KAAK,EAAE,YAAY;aACpB,CAAC,CAAC;SACJ;QACD,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;QAChC,UAAU,CAAC,IAAI,CAAC;YACd,OAAO,EAAE,KAAK,CAAC,MAAM;YACrB,YAAY,EAAE,EAAE;YAChB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,YAAY;YACjC,KAAK,EAAE,KAAK,CAAC,KAAK,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,YAAY;YAC/C,KAAK,EAAE,MAAM,CAAC,CAAC,CAAC,KAAK;YACrB,OAAO,EAAE,mBAAmB,CAAC,CAAC,CAAC;YAC/B,YAAY,EAAE;gBACZ,KAAK,EAAE,CAAC,CAAC;gBACT,IAAI,EAAE,MAAM,CAAC,gBAAgB;gBAC7B,EAAE,EAAE,MAAM,CAAC,gBAAgB;aAC5B;YACD,KAAK;SACN,CAAC,CAAC;KACJ;IAED,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACvC,MAAM,MAAM,GAAG,mBAAS,CAAC,cAAc,CAAC,UAAU,CAAC,CAAC,CAAC,EAAE,gBAAgB,CAAC,CAAC;QAEzE,IACE,MAAM,CAAC,WAAW;YAClB,MAAM,CAAC,YAAY,KAAK,GAAG;YAC3B,MAAM,CAAC,YAAY,KAAK,EAAE,EAC1B;YACA,6CAA6C;YAC7C,MAAM,MAAM,GAAmB,EAAE,CAAC;YAClC,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;gBACvD,IAAI,CAAC,MAAM,CAAC,WAAW,CAAC,CAAC,CAAC,EAAE;oBAC1B,MAAM,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;oBAC3C,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;oBACnB,MAAM,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;oBACzB,MAAM,CAAC,KAAK,EAAE,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;oBAC3B,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;oBAChC,MAAM,CAAC,OAAO,EAAE,CAAC;iBAClB;aACF;YACD,IAAI,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE;gBACrB,MAAM,CAAC,OAAO,EAAE,CAAC;gBACjB,MAAM,SAAS,GAAG,eAAe,CAAC,MAAM,EAAE,aAAa,CAAC,CAAC;gBAEzD,KAAK,MAAM,MAAM,IAAI,SAAS,EAAE;oBAC9B,UAAU,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;iBACzB;aACF;SACF;KACF;IAED,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QACpB,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC;IAC/B,CAAC,CAAC,CAAC;IAEH,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,eAAe,CAAC,UAA0B,EAAE,OAAY;IAC/D,MAAM,EAAE,mBAAmB,EAAE,UAAU,EAAE,MAAM,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,OAAO,CAAC;IAEpE,MAAM,KAAK,GAA6B,KAAK,CAAC,SAAS,CAAC,UAAU,CAAC,CAAC,CAAC;IAErE,MAAM,CAAC,QAAQ,EAAE,QAAQ,CAAC,GAAG,MAAM,CAAC;IACpC,MAAM,CAAC,UAAU,EAAE,UAAU,CAAC,GAAG,UAAU,CAAC;IAC5C,MAAM,CAAC,iBAAiB,EAAE,iBAAiB,CAAC,GAAG,mBAAmB,CAAC;IAEnE,0GAA0G;IAC1G,kBAAkB;IAClB,MAAM,YAAY,GAAiB,EAAE,CAAC;IACtC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACrC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACrC,IACE,IAAI,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,iBAAiB,GAAG,UAAU;gBAClE,IAAI,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,iBAAiB,GAAG,UAAU,EAClE;gBACA,yEAAyE;gBACzE,YAAY,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;aACtB;iBAAM;gBACL,YAAY,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;aACtB;SACF;KACF;IACD,MAAM,QAAQ,GAAG,IAAA,8BAAgB,EAAC,YAAY,CAAC,CAAC;IAEhD,MAAM,OAAO,GAAmB,EAAE,CAAC;IACnC,IAAI,QAAQ,EAAE;QACZ,KAAK,MAAM,OAAO,IAAI,QAAQ,EAAE;YAC9B,MAAM,MAAM,GAAQ;gBAClB,EAAE,EAAE,IAAA,SAAU,GAAE;gBAChB,QAAQ;gBACR,QAAQ;gBACR,YAAY,EAAE;oBACZ,IAAI,EAAE,MAAM,CAAC,gBAAgB;oBAC7B,EAAE,EAAE,MAAM,CAAC,gBAAgB;iBAC5B;gBACD,OAAO,EAAE,CAAC;gBACV,YAAY,EAAE,EAAE;gBAChB,OAAO,EAAE,EAAE;gBACX,OAAO,EAAE,iBAAiB;gBAC1B,WAAW,EAAE,EAAE;gBACf,WAAW,EAAE,EAAE;gBACf,MAAM,EAAE,CAAC;gBACT,MAAM,EAAE,CAAC;aACV,CAAC;YACF,MAAM,OAAO,GAA6B,EAAE,CAAC;YAC7C,MAAM,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;YACtC,MAAM,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;YACtC,IAAI,IAAI,GAAG,CAAC,CAAC;YACb,KAAK,IAAI,KAAK,GAAG,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE,KAAK,IAAI,CAAC,EAAE,KAAK,EAAE,EAAE;gBACxD,IAAI,OAAO,CAAC,KAAK,CAAC,KAAK,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,MAAM,CAAC,CAAC;SACtB;KACF;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
|
|
@@ -3,7 +3,7 @@ import { getFunction } from './getFunction';
|
|
|
3
3
|
import { getData } from './utils/getData';
|
|
4
4
|
export function compose(shapeOptions) {
|
|
5
5
|
const { length: dataLength, shapes = [] } = shapeOptions;
|
|
6
|
-
|
|
6
|
+
const data = new Float64Array(dataLength).fill(1);
|
|
7
7
|
shapes.forEach((options) => {
|
|
8
8
|
const { shape, start = 0 } = options;
|
|
9
9
|
const { options: shapeOptions } = shape;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"compose.js","sourceRoot":"","sources":["../../src/apodization/compose.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAE5C,OAAO,EAAE,OAAO,EAAE,MAAM,iBAAiB,CAAC;AAyB1C,MAAM,UAAU,OAAO,CAAC,YAA0B;IAChD,MAAM,EAAE,MAAM,EAAE,UAAU,EAAE,MAAM,GAAG,EAAE,EAAE,GAAG,YAAY,CAAC;IACzD,
|
|
1
|
+
{"version":3,"file":"compose.js","sourceRoot":"","sources":["../../src/apodization/compose.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAE5C,OAAO,EAAE,OAAO,EAAE,MAAM,iBAAiB,CAAC;AAyB1C,MAAM,UAAU,OAAO,CAAC,YAA0B;IAChD,MAAM,EAAE,MAAM,EAAE,UAAU,EAAE,MAAM,GAAG,EAAE,EAAE,GAAG,YAAY,CAAC;IACzD,MAAM,IAAI,GAAG,IAAI,YAAY,CAAC,UAAU,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;IAClD,MAAM,CAAC,OAAO,CAAC,CAAC,OAAO,EAAE,EAAE;QACzB,MAAM,EAAE,KAAK,EAAE,KAAK,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;QACrC,MAAM,EAAE,OAAO,EAAE,YAAY,EAAE,GAAG,KAAK,CAAC;QACxC,MAAM,MAAM,GACV,QAAQ,IAAI,YAAY,CAAC,CAAC,CAAC,YAAY,CAAC,MAAM,CAAC,CAAC,CAAC,UAAU,GAAG,KAAK,CAAC;QAEtE,MAAM,UAAU,GAAG,OAAO,CAAC,WAAW,CAAC,KAAK,CAAC,EAAE,MAAM,CAAC,CAAC;QAEvD,WAAW,CAAC,IAAI,EAAE;YAChB,UAAU;YACV,MAAM;YACN,KAAK;YACL,MAAM,EAAE,IAAI;SACb,CAAC,CAAC;IACL,CAAC,CAAC,CAAC;IACH,OAAO,IAAI,CAAC;AACd,CAAC"}
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@@ -1,7 +1,7 @@
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1
1
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import { v4 as generateID } from '@lukeed/uuid';
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2
2
|
import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
|
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3
3
|
import { predictCarbon, } from '../prediction/predictCarbon';
|
|
4
|
-
import { buildAssignments } from './utils/buildAssignments';
|
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4
|
+
import { buildAssignments, } from './utils/oneDimensionalAssignment/buildAssignments';
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5
5
|
function checkAtomsAndDiaIDs(signals) {
|
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6
6
|
for (const signal of signals) {
|
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7
7
|
if (!signal.atoms)
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@@ -13,14 +13,14 @@ function checkAtomsAndDiaIDs(signals) {
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13
13
|
}
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14
14
|
}
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15
15
|
function checkIntegration(ranges) {
|
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16
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-
for (
|
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16
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+
for (const range of ranges) {
|
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17
17
|
if (range.integration === undefined)
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18
|
range.integration = 0;
|
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19
19
|
}
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20
20
|
return ranges;
|
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21
21
|
}
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22
22
|
export async function get13CAssignments(ranges, molecule, options = {}) {
|
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23
|
-
|
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23
|
+
const { restrictionByCS = {}, minScore = 1, maxSolutions = 10, nbAllowedUnAssigned = 0, timeout = 6000, predictionOptions = {}, } = options;
|
|
24
24
|
if (!molecule) {
|
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25
25
|
throw new Error('It is needed a OCL molecule instance to assign');
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26
26
|
}
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@@ -1 +1 @@
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1
|
-
{"version":3,"file":"get13CAssignments.js","sourceRoot":"","sources":["../../src/assignment/get13CAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,EAAE,iCAAiC,EAAE,MAAM,mBAAmB,CAAC;AAGtE,OAAO,EACL,aAAa,GAEd,MAAM,6BAA6B,CAAC;AAOrC,OAAO,
|
|
1
|
+
{"version":3,"file":"get13CAssignments.js","sourceRoot":"","sources":["../../src/assignment/get13CAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,EAAE,iCAAiC,EAAE,MAAM,mBAAmB,CAAC;AAGtE,OAAO,EACL,aAAa,GAEd,MAAM,6BAA6B,CAAC;AAOrC,OAAO,EAEL,gBAAgB,GACjB,MAAM,mDAAmD,CAAC;AAE3D,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAED,SAAS,gBAAgB,CAAC,MAAkB;IAC1C,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS;YAAE,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC;KAC5D;IACD,OAAO,MAAmC,CAAC;AAC7C,CAAC;AA8BD,MAAM,CAAC,KAAK,UAAU,iBAAiB,CACrC,MAAkB,EAClB,QAAkB,EAClB,UAAoC,EAAE;IAEtC,MAAM,EACJ,eAAe,GAAG,EAAE,EACpB,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,aAAa,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,aAAa,CAAC,CAAC;IACnC,MAAM,UAAU,GAAG,gBAAgB,CAAC,MAAM,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,UAAU,EAAE;QAC9B,MAAM,EAAE,EAAE,GAAG,UAAU,EAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,gBAAgB,CAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,KAAK;KACjC,CAAC,CAAC;AACL,CAAC"}
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
2
|
import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
|
|
3
3
|
import { predictProton, } from '../prediction/predictProton';
|
|
4
|
-
import { buildAssignments } from './utils/buildAssignments';
|
|
4
|
+
import { buildAssignments, } from './utils/oneDimensionalAssignment/buildAssignments';
|
|
5
5
|
function checkAtomsAndDiaIDs(signals) {
|
|
6
6
|
for (const signal of signals) {
|
|
7
7
|
if (!signal.atoms)
|
|
@@ -13,14 +13,14 @@ function checkAtomsAndDiaIDs(signals) {
|
|
|
13
13
|
}
|
|
14
14
|
}
|
|
15
15
|
function checkForIntegration(ranges) {
|
|
16
|
-
for (
|
|
16
|
+
for (const range of ranges) {
|
|
17
17
|
if (range.integration === undefined) {
|
|
18
18
|
throw new Error('ranges has not integration property');
|
|
19
19
|
}
|
|
20
20
|
}
|
|
21
21
|
}
|
|
22
22
|
export async function get1HAssignments(ranges, molecule, options = {}) {
|
|
23
|
-
|
|
23
|
+
const { restrictionByCS, minScore = 1, maxSolutions = 10, nbAllowedUnAssigned = 0, timeout = 6000, predictionOptions = {}, } = options;
|
|
24
24
|
if (!molecule) {
|
|
25
25
|
throw new Error('It is needed a OCL molecule instance to assign');
|
|
26
26
|
}
|