nmr-processing 9.5.1 → 9.5.2-pre.1685982544
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/apodization.d.ts +11 -5
- package/lib/apodization/apodization.js +7 -4
- package/lib/apodization/apodization.js.map +1 -1
- package/lib/apodization/applyWindow.js.map +1 -1
- package/lib/apodization/compose.js.map +1 -1
- package/lib/apodization/getFunction.js +3 -0
- package/lib/apodization/getFunction.js.map +1 -1
- package/lib/apodization/shapes/WindowFunctions.d.ts +6 -1
- package/lib/apodization/shapes/sineBell.d.ts +27 -0
- package/lib/apodization/shapes/sineBell.js +17 -0
- package/lib/apodization/shapes/sineBell.js.map +1 -0
- package/lib/apodization/utils/getData.js.map +1 -1
- package/lib/assignment/utils/getAssignment/buildAssignments.js +2 -3
- package/lib/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
- package/lib/constants/SignalsKinds.d.ts +9 -0
- package/lib/constants/SignalsKinds.js +40 -0
- package/lib/constants/SignalsKinds.js.map +1 -0
- package/lib/datum/ExclusionZone.d.ts +5 -0
- package/lib/datum/ExclusionZone.js +3 -0
- package/lib/datum/ExclusionZone.js.map +1 -0
- package/lib/datum/Filters.d.ts +14 -0
- package/lib/datum/Filters.js +55 -0
- package/lib/datum/Filters.js.map +1 -0
- package/lib/datum/FiltersManager.d.ts +31 -0
- package/lib/datum/FiltersManager.js +184 -0
- package/lib/datum/FiltersManager.js.map +1 -0
- package/lib/datum/MatrixFilter.d.ts +39 -0
- package/lib/datum/MatrixFilter.js +3 -0
- package/lib/datum/MatrixFilter.js.map +1 -0
- package/lib/datum/MatrixOptions.d.ts +28 -0
- package/lib/datum/MatrixOptions.js +3 -0
- package/lib/datum/MatrixOptions.js.map +1 -0
- package/lib/datum/data1d/Entry1D.d.ts +17 -0
- package/lib/datum/data1d/Entry1D.js +3 -0
- package/lib/datum/data1d/Entry1D.js.map +1 -0
- package/lib/datum/data1d/filter1d/apodization/apodization.d.ts +25 -0
- package/lib/datum/data1d/filter1d/apodization/apodization.js +36 -0
- package/lib/datum/data1d/filter1d/apodization/apodization.js.map +1 -0
- package/lib/datum/data1d/filter1d/apodization/apodizationFilter.d.ts +14 -0
- package/lib/datum/data1d/filter1d/apodization/apodizationFilter.js +37 -0
- package/lib/datum/data1d/filter1d/apodization/apodizationFilter.js.map +1 -0
- package/lib/datum/data1d/filter1d/baselineCorrection.d.ts +32 -0
- package/lib/datum/data1d/filter1d/baselineCorrection.js +61 -0
- package/lib/datum/data1d/filter1d/baselineCorrection.js.map +1 -0
- package/lib/datum/data1d/filter1d/digitalFilter.d.ts +23 -0
- package/lib/datum/data1d/filter1d/digitalFilter.js +54 -0
- package/lib/datum/data1d/filter1d/digitalFilter.js.map +1 -0
- package/lib/datum/data1d/filter1d/equallySpaced.d.ts +31 -0
- package/lib/datum/data1d/filter1d/equallySpaced.js +59 -0
- package/lib/datum/data1d/filter1d/equallySpaced.js.map +1 -0
- package/lib/datum/data1d/filter1d/exclusionZones.d.ts +11 -0
- package/lib/datum/data1d/filter1d/exclusionZones.js +35 -0
- package/lib/datum/data1d/filter1d/exclusionZones.js.map +1 -0
- package/lib/datum/data1d/filter1d/fft.d.ts +19 -0
- package/lib/datum/data1d/filter1d/fft.js +93 -0
- package/lib/datum/data1d/filter1d/fft.js.map +1 -0
- package/lib/datum/data1d/filter1d/phaseCorrection.d.ts +33 -0
- package/lib/datum/data1d/filter1d/phaseCorrection.js +83 -0
- package/lib/datum/data1d/filter1d/phaseCorrection.js.map +1 -0
- package/lib/datum/data1d/filter1d/shiftX.d.ts +22 -0
- package/lib/datum/data1d/filter1d/shiftX.js +33 -0
- package/lib/datum/data1d/filter1d/shiftX.js.map +1 -0
- package/lib/datum/data1d/filter1d/signalProcessing.d.ts +17 -0
- package/lib/datum/data1d/filter1d/signalProcessing.js +87 -0
- package/lib/datum/data1d/filter1d/signalProcessing.js.map +1 -0
- package/lib/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.d.ts +7 -0
- package/lib/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.js +37 -0
- package/lib/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.js.map +1 -0
- package/lib/datum/data1d/filter1d/zeroFilling.d.ts +23 -0
- package/lib/datum/data1d/filter1d/zeroFilling.js +61 -0
- package/lib/datum/data1d/filter1d/zeroFilling.js.map +1 -0
- package/lib/datum/data1d/utils/RangeUtilities.d.ts +22 -0
- package/lib/datum/data1d/utils/RangeUtilities.js +83 -0
- package/lib/datum/data1d/utils/RangeUtilities.js.map +1 -0
- package/lib/datum/data1d/utils/checkIntegralKind.d.ts +7 -0
- package/lib/datum/data1d/utils/checkIntegralKind.js +14 -0
- package/lib/datum/data1d/utils/checkIntegralKind.js.map +1 -0
- package/lib/datum/data1d/utils/checkRangeKind.d.ts +2 -0
- package/lib/datum/data1d/utils/checkRangeKind.js +10 -0
- package/lib/datum/data1d/utils/checkRangeKind.js.map +1 -0
- package/lib/datum/data1d/utils/getShiftX.d.ts +2 -0
- package/lib/datum/data1d/utils/getShiftX.js +11 -0
- package/lib/datum/data1d/utils/getShiftX.js.map +1 -0
- package/lib/datum/data1d/utils/getSpectrumErrorValue.d.ts +2 -0
- package/lib/datum/data1d/utils/getSpectrumErrorValue.js +9 -0
- package/lib/datum/data1d/utils/getSpectrumErrorValue.js.map +1 -0
- package/lib/datum/data1d/utils/mapIntegrals.d.ts +13 -0
- package/lib/datum/data1d/utils/mapIntegrals.js +41 -0
- package/lib/datum/data1d/utils/mapIntegrals.js.map +1 -0
- package/lib/datum/data1d/utils/mapPeaks.d.ts +4 -0
- package/lib/datum/data1d/utils/mapPeaks.js +50 -0
- package/lib/datum/data1d/utils/mapPeaks.js.map +1 -0
- package/lib/datum/data1d/utils/mapRanges.d.ts +38 -0
- package/lib/datum/data1d/utils/mapRanges.js +83 -0
- package/lib/datum/data1d/utils/mapRanges.js.map +1 -0
- package/lib/datum/data1d/utils/mapValues.d.ts +26 -0
- package/lib/datum/data1d/utils/mapValues.js +15 -0
- package/lib/datum/data1d/utils/mapValues.js.map +1 -0
- package/lib/datum/data1d/utils/updateIntegrals.d.ts +2 -0
- package/lib/datum/data1d/utils/updateIntegrals.js +11 -0
- package/lib/datum/data1d/utils/updateIntegrals.js.map +1 -0
- package/lib/datum/data1d/utils/updateIntegralsRelativeValues.d.ts +2 -0
- package/lib/datum/data1d/utils/updateIntegralsRelativeValues.js +26 -0
- package/lib/datum/data1d/utils/updateIntegralsRelativeValues.js.map +1 -0
- package/lib/datum/data1d/utils/updatePeaks.d.ts +2 -0
- package/lib/datum/data1d/utils/updatePeaks.js +12 -0
- package/lib/datum/data1d/utils/updatePeaks.js.map +1 -0
- package/lib/datum/data1d/utils/updateRanges.d.ts +2 -0
- package/lib/datum/data1d/utils/updateRanges.js +14 -0
- package/lib/datum/data1d/utils/updateRanges.js.map +1 -0
- package/lib/datum/data1d/utils/updateRangesRelativeValues.d.ts +2 -0
- package/lib/datum/data1d/utils/updateRangesRelativeValues.js +26 -0
- package/lib/datum/data1d/utils/updateRangesRelativeValues.js.map +1 -0
- package/lib/datum/data2d/Entry2D.d.ts +12 -0
- package/lib/datum/data2d/Entry2D.js +3 -0
- package/lib/datum/data2d/Entry2D.js.map +1 -0
- package/lib/datum/data2d/filter2d/shiftX.d.ts +16 -0
- package/lib/datum/data2d/filter2d/shiftX.js +34 -0
- package/lib/datum/data2d/filter2d/shiftX.js.map +1 -0
- package/lib/datum/data2d/filter2d/shiftY.d.ts +16 -0
- package/lib/datum/data2d/filter2d/shiftY.js +34 -0
- package/lib/datum/data2d/filter2d/shiftY.js.map +1 -0
- package/lib/datum/data2d/utils/get2DSpectrumErrorValue.d.ts +6 -0
- package/lib/datum/data2d/utils/get2DSpectrumErrorValue.js +14 -0
- package/lib/datum/data2d/utils/get2DSpectrumErrorValue.js.map +1 -0
- package/lib/datum/data2d/utils/getShift.d.ts +6 -0
- package/lib/datum/data2d/utils/getShift.js +20 -0
- package/lib/datum/data2d/utils/getShift.js.map +1 -0
- package/lib/datum/data2d/utils/isZoneExists.d.ts +4 -0
- package/lib/datum/data2d/utils/isZoneExists.js +20 -0
- package/lib/datum/data2d/utils/isZoneExists.js.map +1 -0
- package/lib/datum/data2d/utils/mapZones.d.ts +34 -0
- package/lib/datum/data2d/utils/mapZones.js +68 -0
- package/lib/datum/data2d/utils/mapZones.js.map +1 -0
- package/lib/datum/data2d/utils/updateZones.d.ts +2 -0
- package/lib/datum/data2d/utils/updateZones.js +12 -0
- package/lib/datum/data2d/utils/updateZones.js.map +1 -0
- package/lib/index.d.ts +29 -0
- package/lib/index.js +26 -0
- package/lib/index.js.map +1 -1
- package/lib/multiplicity/joinPatterns.js +1 -1
- package/lib/multiplicity/joinPatterns.js.map +1 -1
- package/lib/prediction/utils/getPredictions.js +1 -1
- package/lib/prediction/utils/getPredictions.js.map +1 -1
- package/lib/signal/signalJoinCouplings.js +2 -5
- package/lib/signal/signalJoinCouplings.js.map +1 -1
- package/lib/signal/signalMultiplicityPattern.js +1 -1
- package/lib/signal/signalMultiplicityPattern.js.map +1 -1
- package/lib/signals/optimization/getInternalSignals.js +3 -5
- package/lib/signals/optimization/getInternalSignals.js.map +1 -1
- package/lib/signals/signalsJoin.js +4 -8
- package/lib/signals/signalsJoin.js.map +1 -1
- package/lib/signals/signalsToRanges.js.map +1 -1
- package/lib/signals/signalsToXY.js +1 -2
- package/lib/signals/signalsToXY.js.map +1 -1
- package/lib/signals/simulation/simulateXYPeaks.js.map +1 -1
- package/lib/signals/utils/jAnalyzer.d.ts +11 -8
- package/lib/signals/utils/jAnalyzer.js.map +1 -1
- package/lib/types/Data1D.d.ts +5 -0
- package/lib/types/Data1D.js +3 -0
- package/lib/types/Data1D.js.map +1 -0
- package/lib/types/Data2D.d.ts +5 -0
- package/{lib-esm/xyz → lib/types}/Data2D.js.map +1 -1
- package/lib/types/Filter.d.ts +11 -0
- package/lib/types/Filter.js +3 -0
- package/lib/types/Filter.js.map +1 -0
- package/lib/types/Info/Info.d.ts +15 -0
- package/lib/types/Info/Info.js +3 -0
- package/lib/types/Info/Info.js.map +1 -0
- package/lib/types/Info/Info1D.d.ts +13 -0
- package/lib/types/Info/Info1D.js +3 -0
- package/lib/types/Info/Info1D.js.map +1 -0
- package/lib/types/Info/Info2D.d.ts +10 -0
- package/lib/types/Info/Info2D.js +3 -0
- package/lib/types/Info/Info2D.js.map +1 -0
- package/lib/types/Integral.d.ts +10 -0
- package/lib/types/Integral.js +3 -0
- package/lib/types/Integral.js.map +1 -0
- package/lib/types/Integrals.d.ts +6 -0
- package/lib/types/Integrals.js +3 -0
- package/lib/types/Integrals.js.map +1 -0
- package/lib/types/Options/SumOptions.d.ts +24 -0
- package/lib/types/Options/SumOptions.js +3 -0
- package/lib/types/Options/SumOptions.js.map +1 -0
- package/lib/types/Peaks/BasePeak.d.ts +3 -0
- package/lib/types/Peaks/BasePeak.js +3 -0
- package/lib/types/Peaks/BasePeak.js.map +1 -0
- package/lib/types/Peaks/Peak1D.d.ts +5 -0
- package/lib/types/Peaks/Peak1D.js +3 -0
- package/lib/types/Peaks/Peak1D.js.map +1 -0
- package/lib/types/Peaks/Peak2D.d.ts +13 -0
- package/lib/types/Peaks/Peak2D.js +3 -0
- package/lib/types/Peaks/Peak2D.js.map +1 -0
- package/lib/types/Peaks/Peaks.d.ts +5 -0
- package/lib/types/Peaks/Peaks.js +3 -0
- package/lib/types/Peaks/Peaks.js.map +1 -0
- package/lib/types/Ranges/Ranges.d.ts +16 -0
- package/lib/types/Ranges/Ranges.js +3 -0
- package/lib/types/Ranges/Ranges.js.map +1 -0
- package/lib/types/Signals/Signal.d.ts +4 -0
- package/lib/types/Signals/Signal.js +3 -0
- package/lib/types/Signals/Signal.js.map +1 -0
- package/lib/types/Signals/Signal1D.d.ts +6 -0
- package/lib/types/Signals/Signal1D.js +3 -0
- package/lib/types/Signals/Signal1D.js.map +1 -0
- package/lib/types/Signals/Signal2D.d.ts +18 -0
- package/lib/types/Signals/Signal2D.js +3 -0
- package/lib/types/Signals/Signal2D.js.map +1 -0
- package/lib/types/Zones/Zone.d.ts +13 -0
- package/lib/types/Zones/Zone.js +3 -0
- package/lib/types/Zones/Zone.js.map +1 -0
- package/lib/types/Zones/Zones.d.ts +5 -0
- package/lib/types/Zones/Zones.js +3 -0
- package/lib/types/Zones/Zones.js.map +1 -0
- package/lib/types/common/MapOptions.d.ts +5 -0
- package/lib/types/common/MapOptions.js +3 -0
- package/lib/types/common/MapOptions.js.map +1 -0
- package/lib/utilities/checkData2DFid.d.ts +3 -0
- package/lib/utilities/checkData2DFid.js +10 -0
- package/lib/utilities/checkData2DFid.js.map +1 -0
- package/lib/utilities/cloneData1D.d.ts +6 -0
- package/lib/utilities/cloneData1D.js +9 -0
- package/lib/utilities/cloneData1D.js.map +1 -0
- package/lib/utilities/cloneData2D.d.ts +2 -0
- package/lib/utilities/cloneData2D.js +28 -0
- package/lib/utilities/cloneData2D.js.map +1 -0
- package/lib/utilities/getSum.d.ts +8 -0
- package/lib/utilities/getSum.js +24 -0
- package/lib/utilities/getSum.js.map +1 -0
- package/lib/xyz/quadrature.d.ts +7 -0
- package/lib/xyz/quadrature.js +54 -0
- package/lib/xyz/quadrature.js.map +1 -0
- package/lib/xyz/util/fft2d/digitalFilter.d.ts +7 -0
- package/lib/xyz/util/fft2d/digitalFilter.js +20 -0
- package/lib/xyz/util/fft2d/digitalFilter.js.map +1 -0
- package/lib/xyz/util/fft2d/fftDirectDimension.d.ts +24 -0
- package/lib/xyz/util/fft2d/fftDirectDimension.js +57 -0
- package/lib/xyz/util/fft2d/fftDirectDimension.js.map +1 -0
- package/lib/xyz/util/fft2d/fftIndirectDimension.d.ts +23 -0
- package/lib/xyz/util/fft2d/fftIndirectDimension.js +71 -0
- package/lib/xyz/util/fft2d/fftIndirectDimension.js.map +1 -0
- package/lib/xyz/util/fft2d/removeDCOffset.d.ts +5 -0
- package/lib/xyz/util/fft2d/removeDCOffset.js +19 -0
- package/lib/xyz/util/fft2d/removeDCOffset.js.map +1 -0
- package/lib/xyz/util/fft2d/zeroFilling.d.ts +10 -0
- package/lib/xyz/util/fft2d/zeroFilling.js +29 -0
- package/lib/xyz/util/fft2d/zeroFilling.js.map +1 -0
- package/lib/xyz/util/padData.d.ts +5 -3
- package/lib/xyz/util/padData.js +7 -7
- package/lib/xyz/util/padData.js.map +1 -1
- package/lib/xyz/xyzAutoSignalsPicking.d.ts +2 -2
- package/lib/xyz/xyzAutoSignalsPicking.js.map +1 -1
- package/lib/xyz/xyzAutoZonesPicking.d.ts +2 -8
- package/lib/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib/xyz/xyzBidimensionalFFT.d.ts +40 -0
- package/lib/xyz/xyzBidimensionalFFT.js +79 -0
- package/lib/xyz/xyzBidimensionalFFT.js.map +1 -0
- package/lib/xyz/xyzJResAnalyzer.d.ts +1 -4
- package/lib/xyz/xyzJResAnalyzer.js +34 -26
- package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
- package/lib-esm/apodization/apodization.js +7 -4
- package/lib-esm/apodization/apodization.js.map +1 -1
- package/lib-esm/apodization/applyWindow.js.map +1 -1
- package/lib-esm/apodization/compose.js.map +1 -1
- package/lib-esm/apodization/getFunction.js +3 -0
- package/lib-esm/apodization/getFunction.js.map +1 -1
- package/lib-esm/apodization/shapes/sineBell.js +13 -0
- package/lib-esm/apodization/shapes/sineBell.js.map +1 -0
- package/lib-esm/apodization/utils/getData.js.map +1 -1
- package/lib-esm/assignment/utils/getAssignment/buildAssignments.js +2 -3
- package/lib-esm/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
- package/lib-esm/constants/SignalsKinds.js +37 -0
- package/lib-esm/constants/SignalsKinds.js.map +1 -0
- package/lib-esm/datum/ExclusionZone.js +2 -0
- package/lib-esm/datum/ExclusionZone.js.map +1 -0
- package/lib-esm/datum/Filters.js +28 -0
- package/lib-esm/datum/Filters.js.map +1 -0
- package/lib-esm/datum/FiltersManager.js +175 -0
- package/lib-esm/datum/FiltersManager.js.map +1 -0
- package/lib-esm/datum/MatrixFilter.js +2 -0
- package/lib-esm/datum/MatrixFilter.js.map +1 -0
- package/lib-esm/datum/MatrixOptions.js +2 -0
- package/lib-esm/datum/MatrixOptions.js.map +1 -0
- package/lib-esm/datum/data1d/Entry1D.js +2 -0
- package/lib-esm/datum/data1d/Entry1D.js.map +1 -0
- package/lib-esm/datum/data1d/filter1d/apodization/apodization.js +30 -0
- package/lib-esm/datum/data1d/filter1d/apodization/apodization.js.map +1 -0
- package/lib-esm/datum/data1d/filter1d/apodization/apodizationFilter.js +33 -0
- package/lib-esm/datum/data1d/filter1d/apodization/apodizationFilter.js.map +1 -0
- package/lib-esm/datum/data1d/filter1d/baselineCorrection.js +52 -0
- package/lib-esm/datum/data1d/filter1d/baselineCorrection.js.map +1 -0
- package/lib-esm/datum/data1d/filter1d/digitalFilter.js +48 -0
- package/lib-esm/datum/data1d/filter1d/digitalFilter.js.map +1 -0
- package/lib-esm/datum/data1d/filter1d/equallySpaced.js +53 -0
- package/lib-esm/datum/data1d/filter1d/equallySpaced.js.map +1 -0
- package/lib-esm/datum/data1d/filter1d/exclusionZones.js +29 -0
- package/lib-esm/datum/data1d/filter1d/exclusionZones.js.map +1 -0
- package/lib-esm/datum/data1d/filter1d/fft.js +87 -0
- package/lib-esm/datum/data1d/filter1d/fft.js.map +1 -0
- package/lib-esm/datum/data1d/filter1d/phaseCorrection.js +77 -0
- package/lib-esm/datum/data1d/filter1d/phaseCorrection.js.map +1 -0
- package/lib-esm/datum/data1d/filter1d/shiftX.js +27 -0
- package/lib-esm/datum/data1d/filter1d/shiftX.js.map +1 -0
- package/lib-esm/datum/data1d/filter1d/signalProcessing.js +57 -0
- package/lib-esm/datum/data1d/filter1d/signalProcessing.js.map +1 -0
- package/lib-esm/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.js +33 -0
- package/lib-esm/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.js.map +1 -0
- package/lib-esm/datum/data1d/filter1d/zeroFilling.js +55 -0
- package/lib-esm/datum/data1d/filter1d/zeroFilling.js.map +1 -0
- package/lib-esm/datum/data1d/utils/RangeUtilities.js +69 -0
- package/lib-esm/datum/data1d/utils/RangeUtilities.js.map +1 -0
- package/lib-esm/datum/data1d/utils/checkIntegralKind.js +10 -0
- package/lib-esm/datum/data1d/utils/checkIntegralKind.js.map +1 -0
- package/lib-esm/datum/data1d/utils/checkRangeKind.js +6 -0
- package/lib-esm/datum/data1d/utils/checkRangeKind.js.map +1 -0
- package/lib-esm/datum/data1d/utils/getShiftX.js +7 -0
- package/lib-esm/datum/data1d/utils/getShiftX.js.map +1 -0
- package/lib-esm/datum/data1d/utils/getSpectrumErrorValue.js +5 -0
- package/lib-esm/datum/data1d/utils/getSpectrumErrorValue.js.map +1 -0
- package/lib-esm/datum/data1d/utils/mapIntegrals.js +37 -0
- package/lib-esm/datum/data1d/utils/mapIntegrals.js.map +1 -0
- package/lib-esm/datum/data1d/utils/mapPeaks.js +46 -0
- package/lib-esm/datum/data1d/utils/mapPeaks.js.map +1 -0
- package/lib-esm/datum/data1d/utils/mapRanges.js +79 -0
- package/lib-esm/datum/data1d/utils/mapRanges.js.map +1 -0
- package/lib-esm/datum/data1d/utils/mapValues.js +11 -0
- package/lib-esm/datum/data1d/utils/mapValues.js.map +1 -0
- package/lib-esm/datum/data1d/utils/updateIntegrals.js +7 -0
- package/lib-esm/datum/data1d/utils/updateIntegrals.js.map +1 -0
- package/lib-esm/datum/data1d/utils/updateIntegralsRelativeValues.js +22 -0
- package/lib-esm/datum/data1d/utils/updateIntegralsRelativeValues.js.map +1 -0
- package/lib-esm/datum/data1d/utils/updatePeaks.js +8 -0
- package/lib-esm/datum/data1d/utils/updatePeaks.js.map +1 -0
- package/lib-esm/datum/data1d/utils/updateRanges.js +10 -0
- package/lib-esm/datum/data1d/utils/updateRanges.js.map +1 -0
- package/lib-esm/datum/data1d/utils/updateRangesRelativeValues.js +22 -0
- package/lib-esm/datum/data1d/utils/updateRangesRelativeValues.js.map +1 -0
- package/lib-esm/datum/data2d/Entry2D.js +2 -0
- package/lib-esm/datum/data2d/Entry2D.js.map +1 -0
- package/lib-esm/datum/data2d/filter2d/shiftX.js +28 -0
- package/lib-esm/datum/data2d/filter2d/shiftX.js.map +1 -0
- package/lib-esm/datum/data2d/filter2d/shiftY.js +28 -0
- package/lib-esm/datum/data2d/filter2d/shiftY.js.map +1 -0
- package/lib-esm/datum/data2d/utils/get2DSpectrumErrorValue.js +10 -0
- package/lib-esm/datum/data2d/utils/get2DSpectrumErrorValue.js.map +1 -0
- package/lib-esm/datum/data2d/utils/getShift.js +16 -0
- package/lib-esm/datum/data2d/utils/getShift.js.map +1 -0
- package/lib-esm/datum/data2d/utils/isZoneExists.js +16 -0
- package/lib-esm/datum/data2d/utils/isZoneExists.js.map +1 -0
- package/lib-esm/datum/data2d/utils/mapZones.js +64 -0
- package/lib-esm/datum/data2d/utils/mapZones.js.map +1 -0
- package/lib-esm/datum/data2d/utils/updateZones.js +8 -0
- package/lib-esm/datum/data2d/utils/updateZones.js.map +1 -0
- package/lib-esm/index.js +13 -0
- package/lib-esm/index.js.map +1 -1
- package/lib-esm/multiplicity/joinPatterns.js +1 -1
- package/lib-esm/multiplicity/joinPatterns.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/signal/signalJoinCouplings.js +2 -2
- package/lib-esm/signal/signalJoinCouplings.js.map +1 -1
- package/lib-esm/signal/signalMultiplicityPattern.js +1 -1
- package/lib-esm/signal/signalMultiplicityPattern.js.map +1 -1
- package/lib-esm/signals/optimization/getInternalSignals.js +3 -5
- package/lib-esm/signals/optimization/getInternalSignals.js.map +1 -1
- package/lib-esm/signals/signalsJoin.js +4 -5
- package/lib-esm/signals/signalsJoin.js.map +1 -1
- package/lib-esm/signals/signalsToRanges.js.map +1 -1
- package/lib-esm/signals/signalsToXY.js +2 -3
- package/lib-esm/signals/signalsToXY.js.map +1 -1
- package/lib-esm/signals/simulation/simulateXYPeaks.js.map +1 -1
- package/lib-esm/signals/utils/jAnalyzer.js.map +1 -1
- package/lib-esm/types/Data1D.js +2 -0
- package/lib-esm/types/Data1D.js.map +1 -0
- package/{lib/xyz → lib-esm/types}/Data2D.js.map +1 -1
- package/lib-esm/types/Filter.js +2 -0
- package/lib-esm/types/Filter.js.map +1 -0
- package/lib-esm/types/Info/Info.js +2 -0
- package/lib-esm/types/Info/Info.js.map +1 -0
- package/lib-esm/types/Info/Info1D.js +2 -0
- package/lib-esm/types/Info/Info1D.js.map +1 -0
- package/lib-esm/types/Info/Info2D.js +2 -0
- package/lib-esm/types/Info/Info2D.js.map +1 -0
- package/lib-esm/types/Integral.js +2 -0
- package/lib-esm/types/Integral.js.map +1 -0
- package/lib-esm/types/Integrals.js +2 -0
- package/lib-esm/types/Integrals.js.map +1 -0
- package/lib-esm/types/Options/SumOptions.js +2 -0
- package/lib-esm/types/Options/SumOptions.js.map +1 -0
- package/lib-esm/types/Peaks/BasePeak.js +2 -0
- package/lib-esm/types/Peaks/BasePeak.js.map +1 -0
- package/lib-esm/types/Peaks/Peak1D.js +2 -0
- package/lib-esm/types/Peaks/Peak1D.js.map +1 -0
- package/lib-esm/types/Peaks/Peak2D.js +2 -0
- package/lib-esm/types/Peaks/Peak2D.js.map +1 -0
- package/lib-esm/types/Peaks/Peaks.js +2 -0
- package/lib-esm/types/Peaks/Peaks.js.map +1 -0
- package/lib-esm/types/Ranges/Ranges.js +2 -0
- package/lib-esm/types/Ranges/Ranges.js.map +1 -0
- package/lib-esm/types/Signals/Signal.js +2 -0
- package/lib-esm/types/Signals/Signal.js.map +1 -0
- package/lib-esm/types/Signals/Signal1D.js +2 -0
- package/lib-esm/types/Signals/Signal1D.js.map +1 -0
- package/lib-esm/types/Signals/Signal2D.js +2 -0
- package/lib-esm/types/Signals/Signal2D.js.map +1 -0
- package/lib-esm/types/Zones/Zone.js +2 -0
- package/lib-esm/types/Zones/Zone.js.map +1 -0
- package/lib-esm/types/Zones/Zones.js +2 -0
- package/lib-esm/types/Zones/Zones.js.map +1 -0
- package/lib-esm/types/common/MapOptions.js +2 -0
- package/lib-esm/types/common/MapOptions.js.map +1 -0
- package/lib-esm/utilities/checkData2DFid.js +6 -0
- package/lib-esm/utilities/checkData2DFid.js.map +1 -0
- package/lib-esm/utilities/cloneData1D.js +5 -0
- package/lib-esm/utilities/cloneData1D.js.map +1 -0
- package/lib-esm/utilities/cloneData2D.js +24 -0
- package/lib-esm/utilities/cloneData2D.js.map +1 -0
- package/lib-esm/utilities/getSum.js +20 -0
- package/lib-esm/utilities/getSum.js.map +1 -0
- package/lib-esm/xyz/quadrature.js +50 -0
- package/lib-esm/xyz/quadrature.js.map +1 -0
- package/lib-esm/xyz/util/fft2d/digitalFilter.js +16 -0
- package/lib-esm/xyz/util/fft2d/digitalFilter.js.map +1 -0
- package/lib-esm/xyz/util/fft2d/fftDirectDimension.js +50 -0
- package/lib-esm/xyz/util/fft2d/fftDirectDimension.js.map +1 -0
- package/lib-esm/xyz/util/fft2d/fftIndirectDimension.js +64 -0
- package/lib-esm/xyz/util/fft2d/fftIndirectDimension.js.map +1 -0
- package/lib-esm/xyz/util/fft2d/removeDCOffset.js +15 -0
- package/lib-esm/xyz/util/fft2d/removeDCOffset.js.map +1 -0
- package/lib-esm/xyz/util/fft2d/zeroFilling.js +25 -0
- package/lib-esm/xyz/util/fft2d/zeroFilling.js.map +1 -0
- package/lib-esm/xyz/util/padData.js +7 -4
- package/lib-esm/xyz/util/padData.js.map +1 -1
- package/lib-esm/xyz/xyzAutoSignalsPicking.js.map +1 -1
- package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib-esm/xyz/xyzBidimensionalFFT.js +75 -0
- package/lib-esm/xyz/xyzBidimensionalFFT.js.map +1 -0
- package/lib-esm/xyz/xyzJResAnalyzer.js +34 -26
- package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
- package/package.json +8 -5
- package/src/apodization/apodization.ts +19 -6
- package/src/apodization/applyWindow.ts +0 -1
- package/src/apodization/compose.ts +1 -0
- package/src/apodization/getFunction.ts +3 -0
- package/src/apodization/shapes/WindowFunctions.ts +7 -1
- package/src/apodization/shapes/sineBell.ts +41 -0
- package/src/apodization/utils/getData.ts +0 -1
- package/src/constants/SignalsKinds.ts +37 -0
- package/src/datum/ExclusionZone.ts +5 -0
- package/src/datum/Filters.ts +53 -0
- package/src/datum/FiltersManager.ts +229 -0
- package/src/datum/MatrixFilter.ts +58 -0
- package/src/datum/MatrixOptions.ts +25 -0
- package/src/datum/data1d/Entry1D.ts +18 -0
- package/src/datum/data1d/filter1d/apodization/apodization.ts +53 -0
- package/src/datum/data1d/filter1d/apodization/apodizationFilter.ts +54 -0
- package/src/datum/data1d/filter1d/baselineCorrection.ts +83 -0
- package/src/datum/data1d/filter1d/digitalFilter.ts +66 -0
- package/src/datum/data1d/filter1d/equallySpaced.ts +66 -0
- package/src/datum/data1d/filter1d/exclusionZones.ts +34 -0
- package/src/datum/data1d/filter1d/fft.ts +143 -0
- package/src/datum/data1d/filter1d/phaseCorrection.ts +127 -0
- package/src/datum/data1d/filter1d/shiftX.ts +37 -0
- package/src/datum/data1d/filter1d/signalProcessing.ts +79 -0
- package/src/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.ts +49 -0
- package/src/datum/data1d/filter1d/zeroFilling.ts +93 -0
- package/src/datum/data1d/utils/RangeUtilities.ts +102 -0
- package/src/datum/data1d/utils/checkIntegralKind.ts +11 -0
- package/src/datum/data1d/utils/checkRangeKind.ts +8 -0
- package/src/datum/data1d/utils/getShiftX.ts +10 -0
- package/src/datum/data1d/utils/getSpectrumErrorValue.ts +6 -0
- package/src/datum/data1d/utils/mapIntegrals.ts +52 -0
- package/src/datum/data1d/utils/mapPeaks.ts +62 -0
- package/src/datum/data1d/utils/mapRanges.ts +107 -0
- package/src/datum/data1d/utils/mapValues.ts +18 -0
- package/src/datum/data1d/utils/updateIntegrals.ts +13 -0
- package/src/datum/data1d/utils/updateIntegralsRelativeValues.ts +36 -0
- package/src/datum/data1d/utils/updatePeaks.ts +10 -0
- package/src/datum/data1d/utils/updateRanges.ts +12 -0
- package/src/datum/data1d/utils/updateRangesRelativeValues.ts +36 -0
- package/src/datum/data2d/Entry2D.ts +14 -0
- package/src/datum/data2d/filter2d/shiftX.ts +37 -0
- package/src/datum/data2d/filter2d/shiftY.ts +36 -0
- package/src/datum/data2d/utils/get2DSpectrumErrorValue.ts +18 -0
- package/src/datum/data2d/utils/getShift.ts +23 -0
- package/src/datum/data2d/utils/isZoneExists.ts +27 -0
- package/src/datum/data2d/utils/mapZones.ts +80 -0
- package/src/datum/data2d/utils/updateZones.ts +10 -0
- package/src/index.ts +32 -0
- package/src/signal/signalJoinCouplings.ts +2 -2
- package/src/signals/signalsJoin.ts +4 -5
- package/src/signals/signalsToRanges.ts +1 -1
- package/src/signals/signalsToXY.ts +2 -3
- package/src/signals/simulation/simulateXYPeaks.ts +1 -1
- package/src/signals/utils/jAnalyzer.ts +20 -10
- package/src/types/Data1D.ts +5 -0
- package/src/types/Data2D.ts +7 -0
- package/src/types/Filter.ts +12 -0
- package/src/types/Info/Info.ts +15 -0
- package/src/types/Info/Info1D.ts +14 -0
- package/src/types/Info/Info2D.ts +11 -0
- package/src/types/Integral.ts +10 -0
- package/src/types/Integrals.ts +7 -0
- package/src/types/Options/SumOptions.ts +24 -0
- package/src/types/Peaks/BasePeak.ts +3 -0
- package/src/types/Peaks/Peak1D.ts +7 -0
- package/src/types/Peaks/Peak2D.ts +11 -0
- package/src/types/Peaks/Peaks.ts +6 -0
- package/src/types/Ranges/Ranges.ts +18 -0
- package/src/types/Signals/Signal.ts +4 -0
- package/src/types/Signals/Signal1D.ts +8 -0
- package/src/types/Signals/Signal2D.ts +21 -0
- package/src/types/Zones/Zone.ts +15 -0
- package/src/types/Zones/Zones.ts +6 -0
- package/src/types/common/MapOptions.ts +6 -0
- package/src/utilities/checkData2DFid.ts +10 -0
- package/src/utilities/cloneData1D.ts +6 -0
- package/src/utilities/cloneData2D.ts +27 -0
- package/src/utilities/getSum.ts +23 -0
- package/src/xyz/quadrature.ts +68 -0
- package/src/xyz/util/fft2d/digitalFilter.ts +24 -0
- package/src/xyz/util/fft2d/fftDirectDimension.ts +111 -0
- package/src/xyz/util/fft2d/fftIndirectDimension.ts +123 -0
- package/src/xyz/util/fft2d/removeDCOffset.ts +19 -0
- package/src/xyz/util/fft2d/zeroFilling.ts +39 -0
- package/src/xyz/util/padData.ts +13 -7
- package/src/xyz/xyzAutoSignalsPicking.ts +2 -2
- package/src/xyz/xyzAutoZonesPicking.ts +3 -9
- package/src/xyz/xyzBidimensionalFFT.ts +122 -0
- package/src/xyz/xyzJResAnalyzer.ts +51 -42
- package/lib/prediction/utils/flatGroupedDiaIDs.d.ts +0 -2
- package/lib/prediction/utils/flatGroupedDiaIDs.js +0 -14
- package/lib/prediction/utils/flatGroupedDiaIDs.js.map +0 -1
- package/lib/xyz/Data2D.d.ts +0 -7
- package/lib-esm/prediction/utils/flatGroupedDiaIDs.js +0 -10
- package/lib-esm/prediction/utils/flatGroupedDiaIDs.js.map +0 -1
- package/src/assignment/utils/getAssignment/data/correlations.js +0 -713
- package/src/assignment/utils/getAssignment/data/predictions.js +0 -34
- package/src/nmr-parser.d.ts +0 -17
- package/src/prediction/utils/flatGroupedDiaIDs.ts +0 -11
- package/src/xyz/Data2D.ts +0 -7
- /package/lib/{xyz → types}/Data2D.js +0 -0
- /package/lib-esm/{xyz → types}/Data2D.js +0 -0
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import { DoubleArray } from 'cheminfo-types';
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reimPhaseCorrection(
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transformed,
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}
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reResult.setColumn(i, re);
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return {
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120
|
+
re: reResult,
|
|
121
|
+
im: imResult,
|
|
122
|
+
};
|
|
123
|
+
}
|
|
@@ -0,0 +1,19 @@
|
|
|
1
|
+
import { DataReIm, xMean } from 'ml-spectra-processing';
|
|
2
|
+
|
|
3
|
+
export function removeDCOffset(data: DataReIm, options: any) {
|
|
4
|
+
let { digitalFilterValue = 0 } = options;
|
|
5
|
+
const nbPoints = data.re.length;
|
|
6
|
+
const newRe = new Float64Array(data.re);
|
|
7
|
+
const newIm = new Float64Array(data.im);
|
|
8
|
+
const averageRe = xMean(
|
|
9
|
+
data.re.slice((nbPoints * 0.75) >> 0, nbPoints - digitalFilterValue),
|
|
10
|
+
);
|
|
11
|
+
const averageIm = xMean(
|
|
12
|
+
data.im.slice((nbPoints * 0.75) >> 0, nbPoints - digitalFilterValue),
|
|
13
|
+
);
|
|
14
|
+
for (let i = digitalFilterValue; i < nbPoints - digitalFilterValue; i++) {
|
|
15
|
+
newRe[i] -= averageRe;
|
|
16
|
+
newIm[i] -= averageIm;
|
|
17
|
+
}
|
|
18
|
+
return { re: newRe, im: newIm };
|
|
19
|
+
}
|
|
@@ -0,0 +1,39 @@
|
|
|
1
|
+
import { DataReIm } from 'ml-spectra-processing';
|
|
2
|
+
|
|
3
|
+
export interface ZeroFillingOptions {
|
|
4
|
+
nbPoints?: number;
|
|
5
|
+
factor?: number;
|
|
6
|
+
digitalFilterValue?: number;
|
|
7
|
+
}
|
|
8
|
+
|
|
9
|
+
export function zeroFilling(data: DataReIm, options: ZeroFillingOptions) {
|
|
10
|
+
let { nbPoints, factor = 2, digitalFilterValue: grpdly = 0 } = options;
|
|
11
|
+
|
|
12
|
+
if (!nbPoints) {
|
|
13
|
+
nbPoints = 2 ** Math.round(Math.log2(data.re.length * factor));
|
|
14
|
+
}
|
|
15
|
+
|
|
16
|
+
let pointsToShift;
|
|
17
|
+
if (grpdly > 0) {
|
|
18
|
+
pointsToShift = Math.floor(grpdly);
|
|
19
|
+
} else {
|
|
20
|
+
pointsToShift = 0;
|
|
21
|
+
}
|
|
22
|
+
|
|
23
|
+
const { re, im } = data;
|
|
24
|
+
|
|
25
|
+
let newRE = new Float64Array(nbPoints);
|
|
26
|
+
let newIM = new Float64Array(nbPoints);
|
|
27
|
+
|
|
28
|
+
const length = Math.min(nbPoints, re.length);
|
|
29
|
+
|
|
30
|
+
newRE.set(re.slice(0, length - pointsToShift));
|
|
31
|
+
newIM.set(im.slice(0, length - pointsToShift));
|
|
32
|
+
|
|
33
|
+
if (pointsToShift > 0 && pointsToShift < nbPoints) {
|
|
34
|
+
newRE.set(re.slice(re.length - pointsToShift), nbPoints - pointsToShift);
|
|
35
|
+
newIM.set(im.slice(re.length - pointsToShift), nbPoints - pointsToShift);
|
|
36
|
+
}
|
|
37
|
+
|
|
38
|
+
return { re: newRE, im: newIM };
|
|
39
|
+
}
|
package/src/xyz/util/padData.ts
CHANGED
|
@@ -1,8 +1,9 @@
|
|
|
1
|
-
import
|
|
1
|
+
import { MinMaxContent } from 'cheminfo-types';
|
|
2
2
|
|
|
3
|
-
|
|
4
|
-
|
|
5
|
-
|
|
3
|
+
export function padData(
|
|
4
|
+
spectraData: MinMaxContent,
|
|
5
|
+
options: { width: number },
|
|
6
|
+
) {
|
|
6
7
|
let { minX, maxX, minY, maxY } = spectraData;
|
|
7
8
|
|
|
8
9
|
const width = options.width;
|
|
@@ -20,15 +21,20 @@ export function padData(spectraData: Data2D, options: { width: number }) {
|
|
|
20
21
|
|
|
21
22
|
let xOffset = xDiff / 2;
|
|
22
23
|
let yOffset = yDiff / 2;
|
|
23
|
-
|
|
24
|
+
|
|
25
|
+
const newMatrix: Float64Array[] = [];
|
|
26
|
+
for (let i = 0; i < nbSubSpectra + yDiff; i++) {
|
|
27
|
+
newMatrix.push(new Float64Array(nbPoints + xDiff));
|
|
28
|
+
}
|
|
24
29
|
for (let i = 0; i < nbSubSpectra; i++) {
|
|
25
30
|
for (let j = 0; j < nbPoints; j++) {
|
|
26
|
-
newMatrix
|
|
31
|
+
newMatrix[i + yOffset].set(spectraData.z[i], xOffset);
|
|
27
32
|
}
|
|
28
33
|
}
|
|
29
34
|
|
|
30
35
|
return {
|
|
31
|
-
|
|
36
|
+
...spectraData,
|
|
37
|
+
z: newMatrix,
|
|
32
38
|
minX: minX - xOffset * xInterval,
|
|
33
39
|
maxX: maxX + xOffset * xInterval,
|
|
34
40
|
minY: minY - yOffset * yInterval,
|
|
@@ -1,4 +1,5 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
|
+
import { MinMaxContent } from 'cheminfo-types';
|
|
2
3
|
import * as convolution from 'ml-matrix-convolution';
|
|
3
4
|
import * as matrixPeakFinders from 'ml-matrix-peaks-finder';
|
|
4
5
|
import type { Peak2D } from 'ml-matrix-peaks-finder';
|
|
@@ -11,7 +12,6 @@ import type { GetKernelOptions } from '../peaks/util/getKernel';
|
|
|
11
12
|
import * as PeakOptimizer from '../peaks/util/peakOptimizer';
|
|
12
13
|
import { MakeMandatory } from '../utilities/MakeMandatory';
|
|
13
14
|
|
|
14
|
-
import { Data2D } from './Data2D';
|
|
15
15
|
import type { NMRSignal2D } from './NMRSignal2D';
|
|
16
16
|
import { padData } from './util/padData';
|
|
17
17
|
|
|
@@ -89,7 +89,7 @@ export type NMRSignal2DWithID<T extends Peak2D = Peak2D> = MakeMandatory<
|
|
|
89
89
|
>;
|
|
90
90
|
|
|
91
91
|
export function xyzAutoSignalsPicking(
|
|
92
|
-
spectraData:
|
|
92
|
+
spectraData: MinMaxContent,
|
|
93
93
|
options: XYZAutoSignalsPickingOptions,
|
|
94
94
|
) {
|
|
95
95
|
let {
|
|
@@ -1,3 +1,5 @@
|
|
|
1
|
+
import { MinMaxContent } from 'cheminfo-types';
|
|
2
|
+
|
|
1
3
|
import { xyzAutoSignalsPicking } from '..';
|
|
2
4
|
import type { GetKernelOptions } from '../peaks/util/getKernel';
|
|
3
5
|
import { MakeMandatory } from '../utilities/MakeMandatory';
|
|
@@ -5,14 +7,6 @@ import { MakeMandatory } from '../utilities/MakeMandatory';
|
|
|
5
7
|
import { NMRZone } from './NMRZone';
|
|
6
8
|
import { formatZones } from './util/formatZone';
|
|
7
9
|
|
|
8
|
-
export interface Data2D {
|
|
9
|
-
z: number[][] | Float64Array[];
|
|
10
|
-
minX: number;
|
|
11
|
-
maxX: number;
|
|
12
|
-
minY: number;
|
|
13
|
-
maxY: number;
|
|
14
|
-
}
|
|
15
|
-
|
|
16
10
|
export interface XYZAutoZonesPickingOptions {
|
|
17
11
|
/**
|
|
18
12
|
* max number of points in any dimension to pad the input data, this is needed to avoid lost peaks when the input matrix is too small.
|
|
@@ -71,7 +65,7 @@ export interface XYZAutoZonesPickingOptions {
|
|
|
71
65
|
export type NMRZoneWithID = MakeMandatory<NMRZone, 'id'>;
|
|
72
66
|
|
|
73
67
|
export function xyzAutoZonesPicking(
|
|
74
|
-
spectraData:
|
|
68
|
+
spectraData: MinMaxContent,
|
|
75
69
|
options: XYZAutoZonesPickingOptions,
|
|
76
70
|
): NMRZoneWithID[] {
|
|
77
71
|
const signals = xyzAutoSignalsPicking(spectraData, options);
|
|
@@ -0,0 +1,122 @@
|
|
|
1
|
+
import { Data2D, DoubleArray, Data2DFid } from 'cheminfo-types';
|
|
2
|
+
import Matrix from 'ml-matrix';
|
|
3
|
+
|
|
4
|
+
import { ApodizationFilterOptions } from '../apodization/apodization';
|
|
5
|
+
|
|
6
|
+
import { quadrature } from './quadrature';
|
|
7
|
+
import {
|
|
8
|
+
DirectDimensionOptions,
|
|
9
|
+
fftDirectDimension,
|
|
10
|
+
} from './util/fft2d/fftDirectDimension';
|
|
11
|
+
import {
|
|
12
|
+
fftIndirectDimension,
|
|
13
|
+
IndirectDimensionOptions,
|
|
14
|
+
} from './util/fft2d/fftIndirectDimension';
|
|
15
|
+
import { ZeroFillingOptions } from './util/fft2d/zeroFilling';
|
|
16
|
+
|
|
17
|
+
type Info2D = any;
|
|
18
|
+
|
|
19
|
+
interface BidimensionalFFTOptions {
|
|
20
|
+
fnMode: string;
|
|
21
|
+
info: Info2D;
|
|
22
|
+
zeroFilling?: ZeroFillingOptions;
|
|
23
|
+
phaseCorrection?: { ph0: number; ph1: number };
|
|
24
|
+
digitalFilterValue?: number;
|
|
25
|
+
apodization?: ApodizationFilterOptions;
|
|
26
|
+
indirect?: IndirectDimensionOptions;
|
|
27
|
+
direct?: DirectDimensionOptions;
|
|
28
|
+
}
|
|
29
|
+
|
|
30
|
+
export function xyzBidimensionalFFT(
|
|
31
|
+
data: Data2D,
|
|
32
|
+
options: BidimensionalFFTOptions,
|
|
33
|
+
) {
|
|
34
|
+
ensureData2DFid(data);
|
|
35
|
+
|
|
36
|
+
const {
|
|
37
|
+
info,
|
|
38
|
+
fnMode,
|
|
39
|
+
digitalFilterValue = 0,
|
|
40
|
+
zeroFilling: zeroFillingGeneral,
|
|
41
|
+
} = options;
|
|
42
|
+
|
|
43
|
+
const orderedData = quadrature(data, { fnMode });
|
|
44
|
+
|
|
45
|
+
const { re: reData } = orderedData;
|
|
46
|
+
const nbRows = reData.length;
|
|
47
|
+
const nbColumns = reData[0].length;
|
|
48
|
+
const { direct = {}, indirect = {} } = options;
|
|
49
|
+
|
|
50
|
+
const { zeroFilling: zeroFillingF2 = zeroFillingGeneral } = direct;
|
|
51
|
+
|
|
52
|
+
const { factor: f2Factor = 2 } = zeroFillingF2 || {};
|
|
53
|
+
const nbPointsF2 =
|
|
54
|
+
zeroFillingF2?.nbPoints || 2 ** Math.round(Math.log2(nbColumns * f2Factor));
|
|
55
|
+
|
|
56
|
+
const transformed = fftDirectDimension(orderedData, {
|
|
57
|
+
...direct,
|
|
58
|
+
fnMode,
|
|
59
|
+
digitalFilterValue,
|
|
60
|
+
zeroFilling: { nbPoints: nbPointsF2 },
|
|
61
|
+
});
|
|
62
|
+
|
|
63
|
+
const { zeroFilling: zeroFillingF1 } = options;
|
|
64
|
+
const { factor: f1Factor = 2 } = zeroFillingF1 || {};
|
|
65
|
+
const nbPointsF1 =
|
|
66
|
+
zeroFillingF1?.nbPoints || 2 ** Math.round(Math.log2(nbRows * f1Factor));
|
|
67
|
+
const { re: reResult, im: imResult } = fftIndirectDimension(transformed, {
|
|
68
|
+
...indirect,
|
|
69
|
+
fnMode,
|
|
70
|
+
zeroFilling: { nbPoints: nbPointsF1 },
|
|
71
|
+
});
|
|
72
|
+
|
|
73
|
+
const minMaxXY = getMinMaxXY(info);
|
|
74
|
+
return {
|
|
75
|
+
re: {
|
|
76
|
+
z: convertToDoubleArray(reResult),
|
|
77
|
+
maxZ: reResult.max(),
|
|
78
|
+
minZ: reResult.min(),
|
|
79
|
+
...minMaxXY,
|
|
80
|
+
},
|
|
81
|
+
im: {
|
|
82
|
+
z: convertToDoubleArray(imResult),
|
|
83
|
+
maxZ: imResult.max(),
|
|
84
|
+
minZ: imResult.min(),
|
|
85
|
+
...minMaxXY,
|
|
86
|
+
},
|
|
87
|
+
};
|
|
88
|
+
}
|
|
89
|
+
|
|
90
|
+
function ensureData2DFid(data: Data2D): asserts data is Data2DFid {
|
|
91
|
+
if (!('re' in data)) {
|
|
92
|
+
throw new Error('bidimensional FFT only can be applied to raw data');
|
|
93
|
+
}
|
|
94
|
+
}
|
|
95
|
+
|
|
96
|
+
function convertToDoubleArray(data: Matrix) {
|
|
97
|
+
const result: DoubleArray[] = new Array(data.rows);
|
|
98
|
+
for (let i = 0; i < data.rows; i++) {
|
|
99
|
+
result[i] = new Float64Array(data.getRow(i));
|
|
100
|
+
}
|
|
101
|
+
return result;
|
|
102
|
+
}
|
|
103
|
+
|
|
104
|
+
function getMinMaxXY(info: Info2D) {
|
|
105
|
+
const min: number[] = [];
|
|
106
|
+
const max: number[] = [];
|
|
107
|
+
for (let i = 0; i < info.baseFrequency.length; i++) {
|
|
108
|
+
const baseFrequency = Number.parseFloat(info.baseFrequency[i]);
|
|
109
|
+
const frequencyOffset = Number.parseFloat(info.frequencyOffset[i]);
|
|
110
|
+
const spectralWidth = Number.parseFloat(info.spectralWidth[i]);
|
|
111
|
+
const offset = frequencyOffset / baseFrequency;
|
|
112
|
+
min.push(offset - spectralWidth * 0.5);
|
|
113
|
+
max.push(offset + spectralWidth * 0.5);
|
|
114
|
+
}
|
|
115
|
+
|
|
116
|
+
return {
|
|
117
|
+
minX: min[0],
|
|
118
|
+
maxX: max[0],
|
|
119
|
+
minY: min[1],
|
|
120
|
+
maxY: max[1],
|
|
121
|
+
};
|
|
122
|
+
}
|
|
@@ -1,9 +1,15 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
|
+
import { PeakXYWidth } from 'cheminfo-types';
|
|
2
3
|
import type { Peak2D } from 'ml-matrix-peaks-finder';
|
|
3
4
|
import simpleClustering from 'ml-simple-clustering';
|
|
4
5
|
|
|
5
6
|
import { addMissingIDs } from '../peaks/util/addMissingIDs';
|
|
6
|
-
import type {
|
|
7
|
+
import type {
|
|
8
|
+
JAxisKeys,
|
|
9
|
+
Peak1DIntern,
|
|
10
|
+
SignalFlexiblePeaks,
|
|
11
|
+
SignalIntern,
|
|
12
|
+
} from '../signals/utils/jAnalyzer';
|
|
7
13
|
import jAnalyzer from '../signals/utils/jAnalyzer';
|
|
8
14
|
import type { MakeMandatory } from '../utilities/MakeMandatory';
|
|
9
15
|
|
|
@@ -40,20 +46,14 @@ interface XYZJResAnalyzerOptions extends CompilePatternOptions {
|
|
|
40
46
|
interface Peak2DInternalCompiler extends Peak2D {
|
|
41
47
|
width?: number;
|
|
42
48
|
}
|
|
43
|
-
type Signal2DInternalCompiler = Omit<NMRSignal2D, 'peaks'> & {
|
|
44
|
-
peaks: Peak2DInternalCompiler[];
|
|
45
|
-
integralData: { from: number; to: number };
|
|
46
|
-
nbPeaks: number;
|
|
47
|
-
multiplicity: string;
|
|
48
|
-
pattern: string;
|
|
49
|
-
observe: number;
|
|
50
|
-
};
|
|
51
49
|
|
|
52
50
|
type CompilePatternOptionsMandatory = MakeMandatory<
|
|
53
51
|
CompilePatternOptions,
|
|
54
52
|
'observedFrequencies' | 'tolerances' | 'nuclei' | 'jAnalyzer'
|
|
55
53
|
>;
|
|
56
54
|
|
|
55
|
+
type Peak2DWidth = PeakXYWidth & { z: number };
|
|
56
|
+
|
|
57
57
|
export function xyzJResAnalyzer(
|
|
58
58
|
signals: NMRSignal2D[],
|
|
59
59
|
options: XYZJResAnalyzerOptions = {},
|
|
@@ -76,7 +76,7 @@ export function xyzJResAnalyzer(
|
|
|
76
76
|
jAnalyzer,
|
|
77
77
|
});
|
|
78
78
|
//check if the signal are symmetric around the reference
|
|
79
|
-
let signals2D = [];
|
|
79
|
+
let signals2D: any[] = [];
|
|
80
80
|
for (const tempSignal of temporalSignals) {
|
|
81
81
|
let delta = tempSignal.y.delta;
|
|
82
82
|
if (Math.abs(delta - reference) > referenceMaxShiftError) continue;
|
|
@@ -108,43 +108,52 @@ function compilePattern(
|
|
|
108
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const defaultWidth = 0.02 * observedFrequencies[0];
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const newSignals =
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const newSignals: SignalFlexiblePeaks[] = [];
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for (const signal of
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signal.integralData = {
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to: Number.MIN_SAFE_INTEGER,
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if (!peak.width) peak.width = defaultWidth;
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for (const signal of signals) {
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let peaks: Peak2DWidth[] = [];
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for (const peak of signal.peaks || []) {
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peaks.push({
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...peak,
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width: defaultWidth,
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});
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120
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}
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peaks.sort((a
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peaks.sort((a, b) => a.y - b.y);
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newSignals.push({
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nbPeaks: peaks.length,
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multiplicity: '',
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pattern: '',
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startX: peaks[0].y - defaultWidth,
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value: -1,
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to: Number.MIN_SAFE_INTEGER,
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},
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peaks,
|
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|
+
});
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137
|
}
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138
|
|
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130
139
|
for (let i = 0; i < signals.length; i++) {
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-
jAnalyzer.compilePattern(newSignals[i], jAnalyzerOptions);
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const signal = jAnalyzer.compilePattern(newSignals[i], jAnalyzerOptions);
|
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141
|
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if (
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signal.maskPattern &&
|
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signal.multiplicity !== 'm' &&
|
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145
|
+
signal.multiplicity !== ''
|
|
137
146
|
) {
|
|
138
147
|
// Create a new signal with the removed peaks
|
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139
|
-
let peaksO = [];
|
|
140
|
-
for (let j =
|
|
141
|
-
if (
|
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142
|
-
let peakR =
|
|
148
|
+
let peaksO: Peak1DIntern[] = [];
|
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149
|
+
for (let j = signal.maskPattern.length - 1; j >= 0; j--) {
|
|
150
|
+
if (!signal.maskPattern[j]) {
|
|
151
|
+
let peakR = signal.peaks.splice(j, 1)[0];
|
|
143
152
|
peaksO.push(peakR);
|
|
144
|
-
|
|
145
|
-
|
|
146
|
-
|
|
147
|
-
|
|
153
|
+
signal.mask.splice(j, 1);
|
|
154
|
+
signal.mask2?.splice(j, 1);
|
|
155
|
+
signal.maskPattern.splice(j, 1);
|
|
156
|
+
signal.nbPeaks--;
|
|
148
157
|
}
|
|
149
158
|
}
|
|
150
159
|
if (peaksO.length > 0) {
|
|
@@ -165,7 +174,7 @@ function compilePattern(
|
|
|
165
174
|
return signals;
|
|
166
175
|
}
|
|
167
176
|
|
|
168
|
-
function createSignals2D(peaksInput:
|
|
177
|
+
function createSignals2D(peaksInput: Peak1DIntern[], options: any) {
|
|
169
178
|
let { observedFrequencies, tolerances, nuclei, dx, dy } = options;
|
|
170
179
|
|
|
171
180
|
const peaks: Peak2DInternalCompiler[] = parse(stringify(peaksInput));
|
|
@@ -176,7 +185,7 @@ function createSignals2D(peaksInput: Peak2D[], options: any) {
|
|
|
176
185
|
|
|
177
186
|
// The connectivity matrix is an square and symmetric matrix, so we'll only store the upper diagonal in an
|
|
178
187
|
// array like form
|
|
179
|
-
let connectivity = [];
|
|
188
|
+
let connectivity: Array<0 | 1> = [];
|
|
180
189
|
for (let i = 0; i < peaks.length; i++) {
|
|
181
190
|
for (let j = i; j < peaks.length; j++) {
|
|
182
191
|
if (
|
|
@@ -192,7 +201,7 @@ function createSignals2D(peaksInput: Peak2D[], options: any) {
|
|
|
192
201
|
}
|
|
193
202
|
let clusters = simpleClustering(connectivity);
|
|
194
203
|
|
|
195
|
-
let signals = [];
|
|
204
|
+
let signals: SignalIntern[] = [];
|
|
196
205
|
if (clusters) {
|
|
197
206
|
for (let cluster of clusters) {
|
|
198
207
|
let signal: any = {
|
|
@@ -212,7 +221,7 @@ function createSignals2D(peaksInput: Peak2D[], options: any) {
|
|
|
212
221
|
shiftX: 0,
|
|
213
222
|
shiftY: 0,
|
|
214
223
|
};
|
|
215
|
-
let peaks2D = [];
|
|
224
|
+
let peaks2D: Peak2DInternalCompiler[] = [];
|
|
216
225
|
let minMax1 = [Number.MAX_VALUE, 0];
|
|
217
226
|
let minMax2 = [Number.MAX_VALUE, 0];
|
|
218
227
|
let sumZ = 0;
|
|
@@ -247,7 +256,7 @@ function createSignals2D(peaksInput: Peak2D[], options: any) {
|
|
|
247
256
|
signal.shiftY /= sumZ;
|
|
248
257
|
signal.delta1 = signal.shiftY;
|
|
249
258
|
signal.peaks = peaks2D;
|
|
250
|
-
signals.push(signal
|
|
259
|
+
signals.push(signal);
|
|
251
260
|
}
|
|
252
261
|
}
|
|
253
262
|
return signals;
|
|
@@ -1,14 +0,0 @@
|
|
|
1
|
-
"use strict";
|
|
2
|
-
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
|
-
exports.flatGroupedDiaIDs = void 0;
|
|
4
|
-
function flatGroupedDiaIDs(groups) {
|
|
5
|
-
let diaIDs = [];
|
|
6
|
-
for (let group of groups) {
|
|
7
|
-
for (let atom of group.atoms) {
|
|
8
|
-
diaIDs[atom] = group.oclID;
|
|
9
|
-
}
|
|
10
|
-
}
|
|
11
|
-
return diaIDs;
|
|
12
|
-
}
|
|
13
|
-
exports.flatGroupedDiaIDs = flatGroupedDiaIDs;
|
|
14
|
-
//# sourceMappingURL=flatGroupedDiaIDs.js.map
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"flatGroupedDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/flatGroupedDiaIDs.ts"],"names":[],"mappings":";;;AAEA,SAAgB,iBAAiB,CAAC,MAAoC;IACpE,IAAI,MAAM,GAAG,EAAE,CAAC;IAChB,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,KAAK,IAAI,IAAI,IAAI,KAAK,CAAC,KAAK,EAAE;YAC5B,MAAM,CAAC,IAAI,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC;SAC5B;KACF;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AARD,8CAQC"}
|
package/lib/xyz/Data2D.d.ts
DELETED
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"flatGroupedDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/flatGroupedDiaIDs.ts"],"names":[],"mappings":"AAEA,MAAM,UAAU,iBAAiB,CAAC,MAAoC;IACpE,IAAI,MAAM,GAAG,EAAE,CAAC;IAChB,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,KAAK,IAAI,IAAI,IAAI,KAAK,CAAC,KAAK,EAAE;YAC5B,MAAM,CAAC,IAAI,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC;SAC5B;KACF;IACD,OAAO,MAAM,CAAC;AAChB,CAAC"}
|