npm - nmr-processing - Versions diffs - 3.4.1 → 6.0.1 - Mend

nmr-processing 3.4.1 → 6.0.1

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (287) hide show

package/lib/assignment/get13CAssignments.js.map +1 -1
package/lib/assignment/get1HAssignments.d.ts +2 -2
package/lib/{types → assignment}/nmrAssigment.d.ts +2 -2
package/lib/{types → assignment}/nmrAssigment.js +0 -0
package/lib/assignment/nmrAssigment.js.map +1 -0
package/lib/assignment/utils/buildAssignments.js.map +1 -1
package/lib/assignment/utils/createMapPossibleAssignments.d.ts +1 -1
package/lib/assignment/utils/createMapPossibleAssignments.js.map +1 -1
package/lib/constants/couplingValues.js.map +1 -1
package/lib/databases/DatabaseNMREntry.d.ts +1 -1
package/lib/index.d.ts +9 -10
package/lib/index.js +1 -1
package/lib/ml-matrix-convolution.d.ts +8 -0
package/lib/ml-matrix-convolution.js +2 -0
package/lib/ml-matrix-convolution.js.map +1 -0
package/lib/ml-simple-clustering.d.ts +8 -0
package/lib/ml-simple-clustering.js +2 -0
package/lib/ml-simple-clustering.js.map +1 -0
package/lib/peaks/NMRPeak1D.d.ts +4 -0
package/lib/{types → peaks}/NMRPeak1D.js +0 -0
package/lib/{types → peaks}/NMRPeak1D.js.map +1 -1
package/lib/peaks/peaksFilterImpurities.d.ts +1 -1
package/lib/peaks/peaksFilterImpurities.js +1 -1
package/lib/peaks/peaksFilterImpurities.js.map +1 -1
package/lib/peaks/peaksToRanges.d.ts +2 -2
package/lib/peaks/peaksToRanges.js +11 -17
package/lib/peaks/peaksToRanges.js.map +1 -1
package/lib/peaks/util/determineRealTop.d.ts +2 -2
package/lib/peaks/util/determineRealTop.js +3 -2
package/lib/peaks/util/determineRealTop.js.map +1 -1
package/lib/peaks/util/jAnalyzer.d.ts +2 -2
package/lib/peaks/util/jAnalyzer.js +12 -13
package/lib/peaks/util/jAnalyzer.js.map +1 -1
package/lib/peaks/util/joinRanges.d.ts +1 -1
package/lib/peaks/util/peakOptimizer.d.ts +3 -3
package/lib/peaks/util/peakOptimizer.js.map +1 -1
package/lib/{types → prediction}/dataStructure.d.ts +0 -0
package/lib/{types → prediction}/dataStructure.js +0 -0
package/lib/prediction/dataStructure.js.map +1 -0
package/lib/prediction/predictAll.d.ts +1 -1
package/lib/prediction/predictAll.js +1 -1
package/lib/prediction/predictAll.js.map +1 -1
package/lib/prediction/predictCOSY.d.ts +1 -1
package/lib/prediction/predictCOSY.js.map +1 -1
package/lib/prediction/predictCarbon.d.ts +2 -2
package/lib/prediction/predictCarbon.js.map +1 -1
package/lib/prediction/predictHMBC.d.ts +1 -1
package/lib/prediction/predictHMBC.js.map +1 -1
package/lib/prediction/predictHSQC.d.ts +1 -1
package/lib/prediction/predictHSQC.js.map +1 -1
package/lib/prediction/predictProton.d.ts +1 -1
package/lib/prediction/predictProton.js +1 -1
package/lib/prediction/predictProton.js.map +1 -1
package/lib/{types → prediction}/prediction1D.d.ts +2 -2
package/lib/{types → prediction}/prediction1D.js +0 -0
package/lib/prediction/prediction1D.js.map +1 -0
package/lib/prediction/utils/fetchPrediction.d.ts +1 -1
package/lib/prediction/utils/getFilteredIDiaIDs.d.ts +1 -1
package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
package/lib/prediction/utils/getNuclei.js +1 -1
package/lib/prediction/utils/getNuclei.js.map +1 -1
package/lib/prediction/utils/getPredictions.d.ts +2 -2
package/lib/prediction/utils/predict2D.d.ts +2 -2
package/lib/prediction/utils/queryByHOSE.d.ts +1 -1
package/lib/prediction/utils/queryByHOSE.js.map +1 -1
package/lib/ranges/rangesToACS.d.ts +1 -1
package/lib/ranges/rangesToXY.d.ts +3 -3
package/lib/ranges/rangesToXY.js.map +1 -1
package/lib/signal/signalJoinCouplings.d.ts +2 -2
package/lib/signal/signalJoinCouplings.js +3 -3
package/lib/signal/signalJoinCouplings.js.map +1 -1
package/lib/signal/signalMultiplicityPattern.d.ts +1 -1
package/lib/{types → signals}/NMRSignal1D.d.ts +1 -1
package/lib/{types → signals}/NMRSignal1D.js +0 -0
package/lib/{types → signals}/NMRSignal1D.js.map +1 -1
package/lib/signals/hackSignalsToXY.d.ts +1 -1
package/lib/{types → signals}/jcoupling.d.ts +1 -1
package/lib/{types → signals}/jcoupling.js +0 -0
package/lib/{types → signals}/jcoupling.js.map +1 -1
package/lib/signals/signals2DToZ.d.ts +1 -1
package/lib/signals/signalsJoin.d.ts +4 -4
package/lib/signals/signalsJoin.js +7 -7
package/lib/signals/signalsJoin.js.map +1 -1
package/lib/signals/signalsToRanges.d.ts +2 -2
package/lib/signals/signalsToRanges.js.map +1 -1
package/lib/signals/signalsToXY.d.ts +3 -3
package/lib/signals/simulation/signalsToSpinSystem.d.ts +2 -2
package/lib/signals/simulation/simulate1D.d.ts +5 -4
package/lib/signals/simulation/simulate1D.js.map +1 -1
package/lib/signals/simulation/splitSpinSystem.d.ts +1 -1
package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
package/lib/{types → signals}/spinSystem.d.ts +0 -0
package/lib/{types → signals}/spinSystem.js +0 -0
package/lib/{types → signals}/spinSystem.js.map +1 -1
package/lib/{types → utilities}/MakeMandatory.d.ts +0 -0
package/lib/{types → utilities}/MakeMandatory.js +0 -0
package/lib/utilities/MakeMandatory.js.map +1 -0
package/lib/utilities/joinPatterns.js.map +1 -1
package/lib/utilities/rangeFromSignal.d.ts +1 -1
package/lib/utilities/resurrect.d.ts +1 -1
package/lib/utilities/resurrectRange.d.ts +1 -1
package/lib/{types → xy}/NMRRange.d.ts +1 -1
package/lib/{types → xy}/NMRRange.js +0 -0
package/lib/{types → xy}/NMRRange.js.map +1 -1
package/lib/xy/xyAutoPeaksPicking.d.ts +4 -60
package/lib/xy/xyAutoPeaksPicking.js +3 -3
package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
package/lib/xy/xyAutoRangesPicking.d.ts +2 -2
package/lib/xy/xyAutoRangesPicking.js.map +1 -1
package/lib/{types → xyz}/NMRSignal2D.d.ts +6 -7
package/lib/{types → xyz}/NMRSignal2D.js +0 -0
package/lib/{types → xyz}/NMRSignal2D.js.map +1 -1
package/lib/xyz/NMRZone.d.ts +8 -0
package/lib/{types → xyz}/NMRZone.js +0 -0
package/lib/{types → xyz}/NMRZone.js.map +1 -1
package/lib/xyz/{xyzAutoPeaksPicking.d.ts → xyzAutoZonesPicking.d.ts} +3 -3
package/lib/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +38 -24
package/lib/xyz/xyzAutoZonesPicking.js.map +1 -0
package/lib/xyz/xyzJResAnalyzer.d.ts +1 -1
package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
package/lib-esm/assignment/get13CAssignments.js.map +1 -1
package/lib-esm/{types → assignment}/nmrAssigment.js +0 -0
package/lib-esm/assignment/nmrAssigment.js.map +1 -0
package/lib-esm/assignment/utils/buildAssignments.js.map +1 -1
package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +1 -1
package/lib-esm/constants/couplingValues.js.map +1 -1
package/lib-esm/index.js +1 -1
package/lib-esm/ml-matrix-convolution.js +2 -0
package/lib-esm/ml-matrix-convolution.js.map +1 -0
package/lib-esm/ml-simple-clustering.js +2 -0
package/lib-esm/ml-simple-clustering.js.map +1 -0
package/lib-esm/{types → peaks}/NMRPeak1D.js +0 -0
package/lib-esm/{types → peaks}/NMRPeak1D.js.map +1 -1
package/lib-esm/peaks/peaksFilterImpurities.js +1 -1
package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
package/lib-esm/peaks/peaksToRanges.js +11 -17
package/lib-esm/peaks/peaksToRanges.js.map +1 -1
package/lib-esm/peaks/util/determineRealTop.js +4 -3
package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
package/lib-esm/peaks/util/jAnalyzer.js +12 -13
package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
package/lib-esm/{types → prediction}/dataStructure.js +0 -0
package/lib-esm/prediction/dataStructure.js.map +1 -0
package/lib-esm/prediction/predictAll.js +1 -1
package/lib-esm/prediction/predictAll.js.map +1 -1
package/lib-esm/prediction/predictCOSY.js.map +1 -1
package/lib-esm/prediction/predictCarbon.js.map +1 -1
package/lib-esm/prediction/predictHMBC.js.map +1 -1
package/lib-esm/prediction/predictHSQC.js.map +1 -1
package/lib-esm/prediction/predictProton.js +1 -1
package/lib-esm/prediction/predictProton.js.map +1 -1
package/lib-esm/{types → prediction}/prediction1D.js +0 -0
package/lib-esm/prediction/prediction1D.js.map +1 -0
package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
package/lib-esm/prediction/utils/getNuclei.js +1 -1
package/lib-esm/prediction/utils/getNuclei.js.map +1 -1
package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
package/lib-esm/ranges/rangesToXY.js.map +1 -1
package/lib-esm/signal/signalJoinCouplings.js +3 -3
package/lib-esm/signal/signalJoinCouplings.js.map +1 -1
package/lib-esm/{types → signals}/NMRSignal1D.js +0 -0
package/lib-esm/{types → signals}/NMRSignal1D.js.map +1 -1
package/lib-esm/{types → signals}/jcoupling.js +0 -0
package/lib-esm/{types → signals}/jcoupling.js.map +1 -1
package/lib-esm/signals/signalsJoin.js +7 -7
package/lib-esm/signals/signalsJoin.js.map +1 -1
package/lib-esm/signals/signalsToRanges.js.map +1 -1
package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
package/lib-esm/{types → signals}/spinSystem.js +0 -0
package/lib-esm/{types → signals}/spinSystem.js.map +1 -1
package/lib-esm/{types → utilities}/MakeMandatory.js +0 -0
package/lib-esm/utilities/MakeMandatory.js.map +1 -0
package/lib-esm/utilities/joinPatterns.js.map +1 -1
package/lib-esm/{types → xy}/NMRRange.js +0 -0
package/lib-esm/{types → xy}/NMRRange.js.map +1 -1
package/lib-esm/xy/xyAutoPeaksPicking.js +3 -3
package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
package/lib-esm/xy/xyAutoRangesPicking.js.map +1 -1
package/lib-esm/{types → xyz}/NMRSignal2D.js +0 -0
package/lib-esm/{types → xyz}/NMRSignal2D.js.map +1 -1
package/lib-esm/{types → xyz}/NMRZone.js +0 -0
package/lib-esm/{types → xyz}/NMRZone.js.map +1 -1
package/lib-esm/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +36 -22
package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -0
package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
package/package.json +20 -17
package/src/assignment/get13CAssignments.ts +5 -2
package/src/assignment/get1HAssignments.ts +2 -2
package/src/{types → assignment}/nmrAssigment.ts +2 -2
package/src/assignment/utils/buildAssignments.ts +1 -4
package/src/assignment/utils/createMapPossibleAssignments.ts +5 -2
package/src/constants/couplingValues.ts +1 -1
package/src/databases/DatabaseNMREntry.ts +1 -1
package/src/index.ts +9 -10
package/src/{types/ml-levenberg-marquardt/index.d.ts → ml-levenberg-marquardt.d.ts} +0 -0
package/src/{types/ml-matrix-convolution/index.d.ts → ml-matrix-convolution.ts} +0 -0
package/src/{types/ml-matrix-peaks-finder/index.d.ts → ml-matrix-peaks-finder.d.ts} +2 -2
package/src/{types/ml-simple-clustering/index.d.ts → ml-simple-clustering.ts} +1 -1
package/src/{types/ml-sparse-matrix/index.d.ts → ml-sparse-matrix.d.ts} +0 -0
package/src/{types/ml-spectra-processing/index.d.ts → ml-spectra-processing.d.ts} +8 -2
package/src/{types/ml-tree-set/index.d.ts → ml-tree-set.d.ts} +0 -0
package/src/nmr-parser.d.ts +17 -0
package/src/{types/openchemlib-utils/index..d.ts → openchemlib.d.ts} +17 -6
package/src/peaks/NMRPeak1D.ts +5 -0
package/src/peaks/peaksFilterImpurities.ts +3 -2
package/src/peaks/peaksToRanges.ts +15 -21
package/src/peaks/util/determineRealTop.ts +6 -9
package/src/peaks/util/jAnalyzer.ts +16 -18
package/src/peaks/util/joinRanges.ts +1 -1
package/src/peaks/util/peakOptimizer.ts +5 -4
package/src/{types → prediction}/dataStructure.ts +1 -1
package/src/prediction/predictAll.ts +6 -7
package/src/prediction/predictCOSY.ts +1 -2
package/src/prediction/predictCarbon.ts +4 -4
package/src/prediction/predictHMBC.ts +1 -2
package/src/prediction/predictHSQC.ts +5 -3
package/src/prediction/predictProton.ts +4 -3
package/src/{types → prediction}/prediction1D.ts +2 -2
package/src/prediction/utils/fetchPrediction.ts +1 -1
package/src/prediction/utils/getFilteredIDiaIDs.ts +1 -2
package/src/prediction/utils/getNuclei.ts +3 -3
package/src/prediction/utils/getPredictions.ts +3 -3
package/src/prediction/utils/predict2D.ts +4 -4
package/src/prediction/utils/queryByHOSE.ts +2 -2
package/src/ranges/rangesToACS.ts +2 -2
package/src/ranges/rangesToXY.ts +5 -5
package/src/signal/signalJoinCouplings.ts +6 -6
package/src/signal/signalMultiplicityPattern.ts +1 -1
package/src/{types → signals}/NMRSignal1D.ts +2 -1
package/src/signals/hackSignalsToXY.ts +2 -2
package/src/{types → signals}/jcoupling.ts +1 -1
package/src/signals/signals2DToZ.ts +1 -1
package/src/signals/signalsJoin.ts +11 -10
package/src/signals/signalsToRanges.ts +4 -3
package/src/signals/signalsToXY.ts +6 -6
package/src/signals/simulation/signalsToSpinSystem.ts +4 -4
package/src/signals/simulation/simulate1D.ts +5 -4
package/src/signals/simulation/splitSpinSystem.ts +11 -3
package/src/{types → signals}/spinSystem.ts +0 -0
package/src/{types → utilities}/MakeMandatory.ts +0 -0
package/src/utilities/joinPatterns.ts +0 -1
package/src/utilities/rangeFromSignal.ts +1 -1
package/src/utilities/resurrect.ts +1 -1
package/src/utilities/resurrectRange.ts +2 -2
package/src/{types → xy}/NMRRange.ts +1 -1
package/src/xy/xyAutoPeaksPicking.ts +19 -58
package/src/xy/xyAutoRangesPicking.ts +3 -2
package/src/{types → xyz}/NMRSignal2D.ts +6 -8
package/src/xyz/NMRZone.ts +10 -0
package/src/xyz/{xyzAutoPeaksPicking.ts → xyzAutoZonesPicking.ts} +44 -27
package/src/xyz/xyzJResAnalyzer.ts +7 -6
package/CHANGELOG.md +0 -550
package/lib/types/MPFPeak.d.ts +0 -9
package/lib/types/MPFPeak.js +0 -3
package/lib/types/MPFPeak.js.map +0 -1
package/lib/types/MakeMandatory.js.map +0 -1
package/lib/types/NMRPeak1D.d.ts +0 -11
package/lib/types/NMRZone.d.ts +0 -12
package/lib/types/XYNumberArray.d.ts +0 -4
package/lib/types/XYNumberArray.js +0 -3
package/lib/types/XYNumberArray.js.map +0 -1
package/lib/types/dataStructure.js.map +0 -1
package/lib/types/nmrAssigment.js.map +0 -1
package/lib/types/prediction1D.js.map +0 -1
package/lib/types/prediction2D.d.ts +0 -0
package/lib/types/prediction2D.js +0 -2
package/lib/types/prediction2D.js.map +0 -1
package/lib/xyz/xyzAutoPeaksPicking.js.map +0 -1
package/lib-esm/types/MPFPeak.js +0 -2
package/lib-esm/types/MPFPeak.js.map +0 -1
package/lib-esm/types/MakeMandatory.js.map +0 -1
package/lib-esm/types/XYNumberArray.js +0 -2
package/lib-esm/types/XYNumberArray.js.map +0 -1
package/lib-esm/types/dataStructure.js.map +0 -1
package/lib-esm/types/nmrAssigment.js.map +0 -1
package/lib-esm/types/prediction1D.js.map +0 -1
package/lib-esm/types/prediction2D.js +0 -2
package/lib-esm/types/prediction2D.js.map +0 -1
package/lib-esm/xyz/xyzAutoPeaksPicking.js.map +0 -1
package/src/types/MPFPeak.ts +0 -9
package/src/types/NMRPeak1D.ts +0 -11
package/src/types/NMRZone.ts +0 -10
package/src/types/XYNumberArray.ts +0 -4
package/src/types/ml-gsd/index.d.ts +0 -164
package/src/types/prediction2D.ts +0 -0

package/lib-esm/index.js CHANGED Viewed

@@ -19,7 +19,7 @@ export * from './utilities/resurrect';
 export * from './utilities/rangeFromSignal';
 export * from './xy/xyAutoPeaksPicking';
 export * from './xy/xyAutoRangesPicking';
-export * from './xyz/xyzAutoPeaksPicking';
+export * from './xyz/xyzAutoZonesPicking';
 export * from './xyz/xyzJResAnalyzer';
 export * from './databases/getDatabase';
 export * from './databases/carbonImpurities';

package/lib-esm/ml-matrix-convolution.js ADDED Viewed

	@@ -0,0 +1,2 @@
1	+ "use strict";
2	+ //# sourceMappingURL=ml-matrix-convolution.js.map

package/lib-esm/ml-matrix-convolution.js.map ADDED Viewed

	@@ -0,0 +1 @@
1	+ {"version":3,"file":"ml-matrix-convolution.js","sourceRoot":"","sources":["../src/ml-matrix-convolution.ts"],"names":[],"mappings":""}

package/lib-esm/ml-simple-clustering.js ADDED Viewed

	@@ -0,0 +1,2 @@
1	+ "use strict";
2	+ //# sourceMappingURL=ml-simple-clustering.js.map

package/lib-esm/ml-simple-clustering.js.map ADDED Viewed

	@@ -0,0 +1 @@
1	+ {"version":3,"file":"ml-simple-clustering.js","sourceRoot":"","sources":["../src/ml-simple-clustering.ts"],"names":[],"mappings":""}

package/lib-esm/{types → peaks}/NMRPeak1D.js RENAMED Viewed

File without changes

package/lib-esm/{types → peaks}/NMRPeak1D.js.map RENAMED Viewed

	@@ -1 +1 @@
1	- {"version":3,"file":"NMRPeak1D.js","sourceRoot":"","sources":["../../src/~~types~~/NMRPeak1D.ts"],"names":[],"mappings":""}
1	+ {"version":3,"file":"NMRPeak1D.js","sourceRoot":"","sources":["../../src/peaks/NMRPeak1D.ts"],"names":[],"mappings":""}

package/lib-esm/peaks/peaksFilterImpurities.js CHANGED Viewed

@@ -29,7 +29,7 @@ function checkImpurity(peakList, impurity, options) {
     while (i--) {
         j = peakList.length;
         while (j--) {
-            tolerance = error + peakList[j].shape.width;
+            tolerance = error + peakList[j].width;
             difference = Math.abs(impurity[i].shift - peakList[j].x);
             if (difference < tolerance) {
                 // && (impurity[i].multiplicity === '' || (impurity[i].multiplicity.indexOf(peakList[j].multiplicity)) { // some impurities has multiplicities like 'bs' but at presents it is unsupported

package/lib-esm/peaks/peaksFilterImpurities.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/peaks/peaksToRanges.js CHANGED Viewed

@@ -17,22 +17,20 @@ const assignSignal = (peak, frequency, nucleus) => {
         delta: NaN,
         nbPeaks: 1,
         kind: 'signal',
-        startX: peak.x - peak.shape.width,
-        stopX: peak.x + peak.shape.width,
+        startX: peak.x - peak.width,
+        stopX: peak.x + peak.width,
         observe: frequency,
         nucleus,
         integralData: {
-            from: peak.x - peak.shape.width * 3,
-            to: peak.x + peak.shape.width * 3,
+            from: peak.x - peak.width * 3,
+            to: peak.x + peak.width * 3,
             value: 0,
         },
         peaks: [
             {
                 x: peak.x,
                 intensity: peak.y,
-                shape: {
-                    width: peak.shape.width,
-                },
+                width: peak.width,
             },
         ],
     };
@@ -81,9 +79,7 @@ export function peaksToRanges(data, peakList, options = {}) {
                         peaksO.push({
                             x: peakR.x,
                             y: peakR.intensity,
-                            shape: {
-                                width: peakR.shape.width,
-                            },
+                            width: peakR.width,
                         });
                         signal.mask.splice(j, 1);
                         signal.mask2.splice(j, 1);
@@ -194,19 +190,17 @@ function detectSignals(data, peakList, options = {}) {
             signals.push(signal1D);
         }
         else {
-            let tmp = peak.x + peak.shape.width;
+            let tmp = peak.x + peak.width;
             signal1D.stopX = Math.max(signal1D.stopX, tmp);
             signal1D.startX = Math.min(signal1D.startX, tmp);
             signal1D.nbPeaks++;
             signal1D.peaks.push({
                 x: peak.x,
                 intensity: peak.y,
-                shape: {
-                    width: peak.shape.width,
-                },
+                width: peak.width,
             });
-            signal1D.integralData.from = Math.min(signal1D.integralData.from, peak.x - peak.shape.width * 3);
-            signal1D.integralData.to = Math.max(signal1D.integralData.to, peak.x + peak.shape.width * 3);
+            signal1D.integralData.from = Math.min(signal1D.integralData.from, peak.x - peak.width * 3);
+            signal1D.integralData.to = Math.max(signal1D.integralData.to, peak.x + peak.width * 3);
             if (peak.kind)
                 signal1D.kind = peak.kind;
         }
@@ -250,6 +244,6 @@ function detectSignals(data, peakList, options = {}) {
  * @private
  */
 function computeArea(peak) {
-    return Math.abs(peak.intensity * peak.shape.width * 1.57); // todo add an option with this value: 1.772453851
+    return Math.abs(peak.intensity * peak.width * 1.57); // todo add an option with this value: 1.772453851
 }
 //# sourceMappingURL=peaksToRanges.js.map

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package/lib-esm/peaks/util/determineRealTop.js CHANGED Viewed

@@ -1,6 +1,5 @@
 import LM from 'ml-levenberg-marquardt';
-import { gaussian2D } from 'ml-peak-shape-generator';
-const { fct: gaussian2DFct } = gaussian2D;
+import { Gaussian2D } from 'ml-peak-shape-generator';
 const direction8X = [-1, -1, -1, 0, 0, 1, 1, 1];
 const direction8Y = [-1, 0, 1, -1, 1, -1, 0, 1];
 const direction16X = [-2, -2, -2, -2, -2, -1, -1, 0, 0, 1, 1, 2, 2, 2, 2, 2];
@@ -106,6 +105,7 @@ function fitGaussian(data, options) {
     };
 }
 function paramGaussian2D(intervalX, intervalY, nCols) {
+    const gaussian2D = new Gaussian2D();
     return (p) => {
         return (t) => {
             let nL = p.length / 5;
@@ -113,9 +113,10 @@ function paramGaussian2D(intervalX, intervalY, nCols) {
             let xIndex = t % nCols;
             let yIndex = (t - xIndex) / nCols;
             for (let i = 0; i < nL; i++) {
+                gaussian2D.fwhm = { x: p[i + 3 * nL], y: p[i + 4 * nL] };
                 result +=
                     p[i + 2 * nL] *
-                        gaussian2DFct((xIndex - p[i]) * intervalX, (yIndex - p[i + nL]) * intervalY, p[i + 3 * nL], p[i + 4 * nL]);
+                        gaussian2D.fct((xIndex - p[i]) * intervalX, (yIndex - p[i + nL]) * intervalY);
             }
             return result;
         };

package/lib-esm/peaks/util/determineRealTop.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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package/lib-esm/peaks/util/jAnalyzer.js CHANGED Viewed

@@ -86,7 +86,9 @@ export default {
                     k = 1;
                     let nFlagged = 2;
                     maxFlagged = Math.pow(2, n) - 1;
-                    while (jCouplings.length < n && nFlagged < maxFlagged && k < peaks.length) {
+                    while (jCouplings.length < n &&
+                        nFlagged < maxFlagged &&
+                        k < peaks.length) {
                         counter += 1;
                         // 4.1. Increment j. Set k to the number of the first unflagged component.
                         j++;
@@ -150,13 +152,12 @@ function updateSignal(signal, jCouplings) {
     // Update the limits of the signal
     let peaks = signal.peaksComp; // Always in Hz
     let nbPeaks = peaks.length;
-    signal.startX = peaks[0].x / signal.observe - peaks[0].shape.width;
+    signal.startX = peaks[0].x / signal.observe - peaks[0].width;
     signal.stopX =
-        peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].shape.width;
-    signal.integralData.from =
-        peaks[0].x / signal.observe - peaks[0].shape.width * 3;
+        peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width;
+    signal.integralData.from = peaks[0].x / signal.observe - peaks[0].width * 3;
     signal.integralData.to =
-        peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].shape.width * 3;
+        peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width * 3;
     // Compile the pattern and format the constant couplings
     signal.maskPattern = signal.mask2;
     signal.multiplicity = abstractPattern(signal, jCouplings);
@@ -375,9 +376,7 @@ function symmetrize(signalInput, maxError, iteration, key) {
         peaks[i] = {
             x: peak[jAxis] * newSignal.observe,
             intensity: peak[intensity],
-            shape: {
-                width: peak.shape.width,
-            },
+            width: peak.width,
         };
     }
     // Join the peaks that are closer than 0.25 Hz
@@ -389,7 +388,7 @@ function symmetrize(signalInput, maxError, iteration, key) {
             peaks[i].intensity = peaks[i].intensity + peaks[i + 1].intensity;
             peaks[i].x /= peaks[i].intensity;
             peaks[i].intensity /= 2;
-            peaks[i].shape.width += peaks[i + 1].shape.width;
+            peaks[i].width += peaks[i + 1].width;
             peaks.splice(i + 1, 1);
         }
     }
@@ -437,9 +436,9 @@ function symmetrize(signalInput, maxError, iteration, key) {
                 let diffR = Math.abs(peaks[right].x - cs);
                 if (Math.abs(diffL - diffR) < maxError) {
                     avg = Math.min(peaks[left].intensity, peaks[right].intensity);
-                    avgWidth = Math.min(peaks[left].shape.width, peaks[right].shape.width);
+                    avgWidth = Math.min(peaks[left].width, peaks[right].width);
                     peaks[left].intensity = peaks[right].intensity = avg;
-                    peaks[left].shape.width = peaks[right].shape.width = avgWidth;
+                    peaks[left].width = peaks[right].width = avgWidth;
                     middle = [
                         middle[0] + (peaks[right].x + peaks[left].x) / 2,
                         middle[1] + 1,
@@ -616,6 +615,6 @@ function chemicalShift(peaks, mask = []) {
  * @private
  */
 function getArea(peak) {
-    return Math.abs(peak.intensity * peak.shape.width * 1.57); // 1.772453851);
+    return Math.abs(peak.intensity * peak.width * 1.57); // 1.772453851);
 }
 //# sourceMappingURL=jAnalyzer.js.map

package/lib-esm/peaks/util/jAnalyzer.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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package/lib-esm/prediction/dataStructure.js.map ADDED Viewed

	@@ -0,0 +1 @@
1	+ {"version":3,"file":"dataStructure.js","sourceRoot":"","sources":["../../src/prediction/dataStructure.ts"],"names":[],"mappings":""}

package/lib-esm/prediction/predictAll.js CHANGED Viewed

@@ -17,7 +17,7 @@ export async function predictAll(molecule, options = {}) {
     }
     predictions = {
         H: xPrediction,
-        C: yPrediction
+        C: yPrediction,
     };
     const { molfile, diaIDs } = xPrediction;
     const spectra = {

package/lib-esm/prediction/predictAll.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/prediction/predictCarbon.js.map CHANGED Viewed

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package/lib-esm/prediction/predictHSQC.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- {"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":"~~AAIA~~,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;~~AACtE~~,OAAO,EAAE,SAAS,EAAa,MAAM,mBAAmB,CAAC;AAwCzD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,WAAW,~~CAAC~~,QAAkB,~~EAAE~~,UAA8B,EAAE;~~IACpF~~,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GACf,GAAG,OAAO,CAAC;IAEZ,OAAO,SAAS,CAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,WAAW;QACX,cAAc;QACd,YAAY;KACb,CAAC,CAAC;AACL,CAAC"}
1	+ {"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AAEtE,OAAO,EAAE,SAAS,EAAa,MAAM,mBAAmB,CAAC;AAwCzD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GACf,GAAG,OAAO,CAAC;IAEZ,OAAO,SAAS,CAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,WAAW;QACX,cAAc;QACd,YAAY;KACb,CAAC,CAAC;AACL,CAAC"}

package/lib-esm/prediction/predictProton.js CHANGED Viewed

@@ -69,7 +69,7 @@ function protonParser(result, molecule, diaIDs) {
                 atoms: [linked],
                 diaIDs: [diaIDs[linked]],
                 multiplicity: 'd',
-                distance: distanceMatrix[atom][linked],
+                pathLength: distanceMatrix[atom][linked],
             });
             signal.js.sort((a, b) => b.coupling - a.coupling);
         }

package/lib-esm/prediction/predictProton.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/{types → prediction}/prediction1D.js RENAMED Viewed

File without changes

package/lib-esm/prediction/prediction1D.js.map ADDED Viewed

	@@ -0,0 +1 @@
1	+ {"version":3,"file":"prediction1D.js","sourceRoot":"","sources":["../../src/prediction/prediction1D.ts"],"names":[],"mappings":""}

package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map CHANGED Viewed

	@@ -1 +1 @@
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1	+ {"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":"AACA,OAAO,EACL,+BAA+B,EAC/B,gCAAgC,EAChC,iCAAiC,GAClC,MAAM,mBAAmB,CAAC;AAS3B,MAAM,UAAU,kBAAkB,CAChC,QAAkB,EAClB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,QAAQ,CAAC,mBAAmB,EAAE,CAAC;IAC/B,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,aAAa,GAAG,+BAA+B,CAAC,QAAQ,CAAC,CAAC;IAE9D,IAAI,YAAY,GAAG,aAAa;SAC7B,MAAM,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,SAAS,KAAK,GAAG,CAAC;SAClC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QACb,IAAI,CAAC,CAAC,SAAS,KAAK,CAAC,CAAC,SAAS,EAAE;YAC/B,OAAO,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,OAAO,CAAC;SAC9B;QACD,OAAO,CAAC,CAAC,SAAS,GAAG,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC5C,CAAC,CAAQ,CAAC;IAEZ,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC;IAC9B,KAAK,MAAM,KAAK,IAAI,YAAY,EAAE;QAChC,KAAK,CAAC,IAAI,GAAG,gCAAgC,CAC3C,GAAG,CAAC,QAAQ,CAAC,UAAU,CAAC,KAAK,CAAC,KAAK,CAAC,EACpC;YACE,aAAa;SACd,CACF,CAAC;KACH;IAED,IAAI,QAAQ,GAAG;QACb,OAAO;QACP,YAAY,EAAE,YAAqC;QACnD,aAAa;KACd,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC"}

package/lib-esm/prediction/utils/getNuclei.js CHANGED Viewed

@@ -3,6 +3,6 @@ const nucleusMap = {
     c: '13C',
 };
 export function getNuclei(input) {
-    return Object.values(input).map((e) => (nucleusMap[e.toLowerCase()]));
+    return Object.values(input).map((e) => nucleusMap[e.toLowerCase()]);
 }
 //# sourceMappingURL=getNuclei.js.map

package/lib-esm/prediction/utils/getNuclei.js.map CHANGED Viewed

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