npm - nmr-processing - Versions diffs - 9.0.3 → 9.1.0 - Mend

nmr-processing 9.0.3 → 9.1.0

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 (166) hide show

package/lib/assignment/get13CAssignments.js +2 -5
package/lib/assignment/get13CAssignments.js.map +1 -1
package/lib/assignment/get1HAssignments.js +2 -5
package/lib/assignment/get1HAssignments.js.map +1 -1
package/lib/assignment/utils/getAssignment/checkIDs.d.ts +1 -1
package/lib/assignment/utils/getAssignment/checkIDs.js +3 -6
package/lib/assignment/utils/getAssignment/checkIDs.js.map +1 -1
package/lib/peaks/NMRPeak1D.d.ts +1 -0
package/lib/peaks/peakToXY.js +6 -1
package/lib/peaks/peakToXY.js.map +1 -1
package/lib/peaks/peaksFilterImpurities.d.ts +1 -1
package/lib/peaks/peaksFilterImpurities.js.map +1 -1
package/lib/peaks/peaksToRanges.js +3 -0
package/lib/peaks/peaksToRanges.js.map +1 -1
package/lib/peaks/peaksToXY.js +4 -1
package/lib/peaks/peaksToXY.js.map +1 -1
package/lib/peaks/solventSuppression.js +2 -1
package/lib/peaks/solventSuppression.js.map +1 -1
package/lib/peaks/util/addMissingIDs.d.ts +7 -0
package/lib/peaks/util/addMissingIDs.js +16 -0
package/lib/peaks/util/addMissingIDs.js.map +1 -0
package/lib/peaks/util/convertWidth.d.ts +3 -3
package/lib/peaks/util/convertWidth.js +7 -7
package/lib/peaks/util/convertWidth.js.map +1 -1
package/lib/peaks/util/convertWidthToHz.d.ts +2 -2
package/lib/peaks/util/convertWidthToHz.js.map +1 -1
package/lib/peaks/util/convertWidthToPPM.d.ts +1 -1
package/lib/peaks/util/convertWidthToPPM.js.map +1 -1
package/lib/peaks/util/determineRealTop.d.ts +1 -1
package/lib/peaks/util/determineRealTop.js.map +1 -1
package/lib/peaks/util/setIDs.d.ts +5 -0
package/lib/peaks/util/setIDs.js +14 -0
package/lib/peaks/util/setIDs.js.map +1 -0
package/lib/prediction/predictCOSY.d.ts +4 -2
package/lib/prediction/predictCarbon.js +4 -1
package/lib/prediction/predictCarbon.js.map +1 -1
package/lib/prediction/predictHMBC.d.ts +4 -2
package/lib/prediction/predictHSQC.d.ts +4 -2
package/lib/prediction/predictProton.js +2 -0
package/lib/prediction/predictProton.js.map +1 -1
package/lib/prediction/utils/predict2D.d.ts +4 -2
package/lib/prediction/utils/predict2D.js +6 -3
package/lib/prediction/utils/predict2D.js.map +1 -1
package/lib/ranges/markSolventSignal.js +4 -6
package/lib/ranges/markSolventSignal.js.map +1 -1
package/lib/ranges/utils/joinRanges.js +2 -0
package/lib/ranges/utils/joinRanges.js.map +1 -1
package/lib/signals/signalsJoin.js +2 -0
package/lib/signals/signalsJoin.js.map +1 -1
package/lib/signals/signalsToRanges.d.ts +3 -1
package/lib/signals/signalsToRanges.js +2 -0
package/lib/signals/signalsToRanges.js.map +1 -1
package/lib/signals/utils/jAnalyzer.d.ts +1 -0
package/lib/signals/utils/jAnalyzer.js.map +1 -1
package/lib/utilities/clone.d.ts +1 -0
package/lib/utilities/clone.js +9 -0
package/lib/utilities/clone.js.map +1 -0
package/lib/utilities/hasProperty.d.ts +3 -0
package/lib/utilities/hasProperty.js +8 -0
package/lib/utilities/hasProperty.js.map +1 -0
package/lib/xy/xyAutoPeaksPicking.d.ts +4 -2
package/lib/xy/xyAutoPeaksPicking.js +17 -7
package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
package/lib/xy/xyPeaksOptimization.d.ts +3 -1
package/lib/xy/xyPeaksOptimization.js.map +1 -1
package/lib/xyz/NMRSignal2D.d.ts +2 -2
package/lib/xyz/util/formatZone.d.ts +2 -3
package/lib/xyz/util/formatZone.js +2 -0
package/lib/xyz/util/formatZone.js.map +1 -1
package/lib/xyz/xyzAutoZonesPicking.d.ts +7 -1
package/lib/xyz/xyzAutoZonesPicking.js +8 -5
package/lib/xyz/xyzAutoZonesPicking.js.map +1 -1
package/lib/xyz/xyzJResAnalyzer.d.ts +4 -1
package/lib/xyz/xyzJResAnalyzer.js +8 -3
package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
package/lib-esm/assignment/get13CAssignments.js +1 -1
package/lib-esm/assignment/get13CAssignments.js.map +1 -1
package/lib-esm/assignment/get1HAssignments.js +1 -1
package/lib-esm/assignment/get1HAssignments.js.map +1 -1
package/lib-esm/assignment/utils/getAssignment/checkIDs.js +1 -1
package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map +1 -1
package/lib-esm/peaks/peakToXY.js +6 -1
package/lib-esm/peaks/peakToXY.js.map +1 -1
package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
package/lib-esm/peaks/peaksToRanges.js +3 -0
package/lib-esm/peaks/peaksToRanges.js.map +1 -1
package/lib-esm/peaks/peaksToXY.js +4 -1
package/lib-esm/peaks/peaksToXY.js.map +1 -1
package/lib-esm/peaks/solventSuppression.js +2 -1
package/lib-esm/peaks/solventSuppression.js.map +1 -1
package/lib-esm/peaks/util/addMissingIDs.js +12 -0
package/lib-esm/peaks/util/addMissingIDs.js.map +1 -0
package/lib-esm/peaks/util/convertWidth.js +7 -7
package/lib-esm/peaks/util/convertWidth.js.map +1 -1
package/lib-esm/peaks/util/convertWidthToHz.js.map +1 -1
package/lib-esm/peaks/util/convertWidthToPPM.js.map +1 -1
package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
package/lib-esm/peaks/util/setIDs.js +10 -0
package/lib-esm/peaks/util/setIDs.js.map +1 -0
package/lib-esm/prediction/predictCarbon.js +4 -1
package/lib-esm/prediction/predictCarbon.js.map +1 -1
package/lib-esm/prediction/predictProton.js +2 -0
package/lib-esm/prediction/predictProton.js.map +1 -1
package/lib-esm/prediction/utils/predict2D.js +6 -3
package/lib-esm/prediction/utils/predict2D.js.map +1 -1
package/lib-esm/ranges/markSolventSignal.js +3 -2
package/lib-esm/ranges/markSolventSignal.js.map +1 -1
package/lib-esm/ranges/utils/joinRanges.js +2 -0
package/lib-esm/ranges/utils/joinRanges.js.map +1 -1
package/lib-esm/signals/signalsJoin.js +2 -0
package/lib-esm/signals/signalsJoin.js.map +1 -1
package/lib-esm/signals/signalsToRanges.js +2 -0
package/lib-esm/signals/signalsToRanges.js.map +1 -1
package/lib-esm/signals/utils/jAnalyzer.js.map +1 -1
package/lib-esm/utilities/clone.js +5 -0
package/lib-esm/utilities/clone.js.map +1 -0
package/lib-esm/utilities/hasProperty.js +4 -0
package/lib-esm/utilities/hasProperty.js.map +1 -0
package/lib-esm/xy/xyAutoPeaksPicking.js +18 -8
package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
package/lib-esm/xy/xyPeaksOptimization.js.map +1 -1
package/lib-esm/xyz/util/formatZone.js +2 -0
package/lib-esm/xyz/util/formatZone.js.map +1 -1
package/lib-esm/xyz/xyzAutoZonesPicking.js +8 -5
package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -1
package/lib-esm/xyz/xyzJResAnalyzer.js +8 -3
package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
package/package.json +4 -3
package/src/assignment/get13CAssignments.ts +1 -1
package/src/assignment/get1HAssignments.ts +1 -1
package/src/assignment/utils/getAssignment/checkIDs.ts +2 -1
package/src/ml-matrix-peaks-finder.d.ts +1 -0
package/src/peaks/NMRPeak1D.ts +1 -0
package/src/peaks/peakToXY.ts +12 -1
package/src/peaks/peaksFilterImpurities.ts +4 -4
package/src/peaks/peaksToRanges.ts +3 -0
package/src/peaks/peaksToXY.ts +6 -3
package/src/peaks/solventSuppression.ts +2 -1
package/src/peaks/util/addMissingIDs.ts +17 -0
package/src/peaks/util/convertWidth.ts +16 -11
package/src/peaks/util/convertWidthToHz.ts +5 -2
package/src/peaks/util/convertWidthToPPM.ts +4 -1
package/src/peaks/util/determineRealTop.ts +1 -1
package/src/peaks/util/setIDs.ts +14 -0
package/src/prediction/predictCarbon.ts +4 -1
package/src/prediction/predictProton.ts +2 -0
package/src/prediction/utils/predict2D.ts +6 -3
package/src/ranges/markSolventSignal.ts +4 -2
package/src/ranges/utils/joinRanges.ts +3 -0
package/src/signals/signalsJoin.ts +2 -0
package/src/signals/signalsToRanges.ts +5 -2
package/src/signals/utils/jAnalyzer.ts +1 -0
package/src/utilities/clone.ts +5 -0
package/src/utilities/hasProperty.ts +6 -0
package/src/xy/xyAutoPeaksPicking.ts +34 -14
package/src/xy/xyPeaksOptimization.ts +2 -2
package/src/xyz/NMRSignal2D.ts +2 -2
package/src/xyz/util/formatZone.ts +6 -4
package/src/xyz/xyzAutoZonesPicking.ts +24 -9
package/src/xyz/xyzJResAnalyzer.ts +24 -16
package/lib/assignment/utils/generateID.d.ts +0 -1
package/lib/assignment/utils/generateID.js +0 -13
package/lib/assignment/utils/generateID.js.map +0 -1
package/lib-esm/assignment/utils/generateID.js +0 -10
package/lib-esm/assignment/utils/generateID.js.map +0 -1
package/src/assignment/utils/generateID.ts +0 -11

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

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

@@ -1,3 +1,4 @@
+import { v4 as generateID } from '@lukeed/uuid';
 import fetch from 'cross-fetch';
 import FormData from 'form-data';
 import { addDiastereotopicMissingChirality, getConnectivityMatrix, getDiastereotopicAtomIDs, } from 'openchemlib-utils';
@@ -53,6 +54,7 @@ function protonParser(result, molecule, diaIDs) {
         let couplings = fields.slice(4);
         let atom = Number(fields[0]) - 1;
         let signal = {
+            id: generateID(),
             atoms: [atom],
             diaIDs: [diaIDs[atom]],
             nbAtoms: 1,

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

	@@ -1 +1 @@
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package/lib-esm/prediction/utils/predict2D.js CHANGED Viewed

@@ -1,8 +1,10 @@
+import { v4 as generateID } from '@lukeed/uuid';
 import { agnes } from 'ml-hclust';
 import { Matrix } from 'ml-matrix';
 import { getGroupedDiastereotopicAtomIDs, getPathsInfo, } from 'openchemlib-utils';
 import { getNuclei } from './getNuclei';
 import { getPredictions } from './getPredictions';
+import { setIDs } from '../../peaks/util/setIDs';
 function checkFromTo(options) {
     if (!options.from || !options.to) {
         throw new Error('options from and to are mandatory');
@@ -67,8 +69,8 @@ export async function predict2D(molecule, options = {}) {
             if (key === `${pathInfo.oclID}-${pathInfo.oclID}` || group[key]) {
                 continue;
             }
-            let peak = { z: 100 };
-            let signal = { x: {}, y: {} };
+            let peak = { id: generateID(), z: 100 };
+            let signal = { id: generateID(), x: {}, y: {} };
             for (let axis in fromToDiaID) {
                 let diaID = fromToDiaID[axis].oclID;
                 peak[axis] = signalsByDiaID[axis][diaID].delta;
@@ -108,7 +110,7 @@ function splitSignals(joinedSignals) {
             }
         }
     }
-    return signals;
+    return setIDs(signals);
 }
 function addSelftCorrelation(group, options) {
     const { paths = [], signalsByDiaID } = options;
@@ -156,6 +158,7 @@ function createZones(signals, options) {
             }
         }
         zones.push({
+            id: generateID(),
             ...fromTo(signal, { joinDistance, from, to }),
             signals: signal,
         });

package/lib-esm/prediction/utils/predict2D.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/ranges/markSolventSignal.js CHANGED Viewed

@@ -1,10 +1,11 @@
-import generateID from '../assignment/utils/generateID';
+import { v4 as generateID } from '@lukeed/uuid';
 import { addIDs } from '../assignment/utils/getAssignment/checkIDs';
 import { detectSignals } from '../peaks/peaksToRanges';
 import { solventSuppression } from '../peaks/solventSuppression';
+import { cloneArray } from '../utilities/clone';
 export function markSolventPeaks(input, solventSignals, options = {}) {
     const { frequency = 400 } = options;
-    const ranges = addIDs([...input]);
+    const ranges = addIDs(cloneArray(input));
     let peakList = [];
     for (const range of ranges) {
         const rangeID = range.id;

package/lib-esm/ranges/markSolventSignal.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/ranges/utils/joinRanges.js CHANGED Viewed

@@ -1,9 +1,11 @@
+import { v4 as generateID } from '@lukeed/uuid';
 export function joinRanges(ranges) {
     ranges.sort((a, b) => a.from - b.from);
     for (let i = 0; i < ranges.length - 1; i++) {
         const currentRange = ranges[i];
         const nextRange = ranges[i + 1];
         if (currentRange.to > nextRange.from) {
+            currentRange.id = generateID();
             currentRange.to = Math.max(nextRange.to, currentRange.to);
             if (currentRange.signals && nextRange.signals) {
                 currentRange.signals = currentRange.signals.concat(nextRange.signals);

package/lib-esm/ranges/utils/joinRanges.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/signals/signalsJoin.js CHANGED Viewed

@@ -1,3 +1,4 @@
+import { v4 as generateID } from '@lukeed/uuid';
 import mean from 'ml-array-mean';
 import sum from 'ml-array-sum';
 import { signalJoinCouplings } from '../signal/signalJoinCouplings';
@@ -58,6 +59,7 @@ export function signalsJoin(signals, options = {}) {
             });
         }
         let signal = {
+            id: generateID(),
             nbAtoms: sum(group.map((item) => item.nbAtoms || 0)),
             delta: mean(group.map((item) => item.delta)),
             diaIDs: group[0].diaIDs,

package/lib-esm/signals/signalsJoin.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/signals/signalsToRanges.js CHANGED Viewed

@@ -1,3 +1,4 @@
+import { v4 as generateID } from '@lukeed/uuid';
 import { rangeFromSignal } from '../utilities/rangeFromSignal';
 function checkNbAtoms(signals) {
     for (let signal of signals) {
@@ -22,6 +23,7 @@ export function signalsToRanges(signals, options = {}) {
     for (let signal of wrapped) {
         if (range.from === undefined || signal.from > range.to) {
             range = {
+                id: generateID(),
                 from: signal.from,
                 to: signal.to,
                 integration: signal.original.nbAtoms,

package/lib-esm/signals/signalsToRanges.js.map CHANGED Viewed

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package/lib-esm/signals/utils/jAnalyzer.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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package/lib-esm/utilities/clone.js ADDED Viewed

@@ -0,0 +1,5 @@
+const { stringify, parse } = JSON;
+export function cloneArray(data) {
+    return parse(stringify(data));
+}
+//# sourceMappingURL=clone.js.map

package/lib-esm/utilities/clone.js.map ADDED Viewed

	@@ -0,0 +1 @@
1	+ {"version":3,"file":"clone.js","sourceRoot":"","sources":["../../src/utilities/clone.ts"],"names":[],"mappings":"AAAA,MAAM,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,IAAI,CAAC;AAElC,MAAM,UAAU,UAAU,CAAI,IAAS;IACrC,OAAO,KAAK,CAAC,SAAS,CAAC,IAAI,CAAC,CAAQ,CAAC;AACvC,CAAC"}

package/lib-esm/utilities/hasProperty.js ADDED Viewed

@@ -0,0 +1,4 @@
+export function hasProperty(data, key) {
+    return key in data;
+}
+//# sourceMappingURL=hasProperty.js.map

package/lib-esm/utilities/hasProperty.js.map ADDED Viewed

	@@ -0,0 +1 @@
1	+ {"version":3,"file":"hasProperty.js","sourceRoot":"","sources":["../../src/utilities/hasProperty.ts"],"names":[],"mappings":"AAAA,MAAM,UAAU,WAAW,CACzB,IAAO,EACP,GAAM;IAEN,OAAO,GAAG,IAAI,IAAI,CAAC;AACrB,CAAC"}

package/lib-esm/xy/xyAutoPeaksPicking.js CHANGED Viewed

@@ -1,4 +1,4 @@
-import { gsd, optimizePeaks, joinBroadPeaks } from 'ml-gsd';
+import { gsd, optimizePeaks, joinBroadPeaks, } from 'ml-gsd';
 import { xyExtract, xNoiseSanPlot, xAbsoluteMedian, } from 'ml-spectra-processing';
 import { convertWidthToHz } from '../peaks/util/convertWidthToHz';
 export function xyAutoPeaksPicking(data, options) {
@@ -61,21 +61,21 @@ function getPeakList(data, options) {
         smoothY,
         realTopDetection,
     });
-    if (broadWidth) {
-        peakList = joinBroadPeaks(peakList, {
+    const newPeaks = broadWidth
+        ? joinBroadPeaks(peakList, {
             broadRatio,
             broadWidth,
             shape,
             optimization,
-        });
-    }
+        }).map(toNMRPeak1DStructure)
+        : peakList.map(toNMRPeak1DStructure);
     return convertWidthToHz(optimize
-        ? optimizePeaks(data, peakList, {
+        ? optimizePeaks(data, newPeaks, {
             shape,
             factorLimits,
             optimization,
-        })
-        : peakList, { frequency });
+        }).map(toNMRPeak1DStructure)
+        : newPeaks, { frequency });
 }
 function getCutOff(data, options) {
     const { noiseLevel, useSanPlot, thresholdFactor } = options;
@@ -91,4 +91,14 @@ function getCutOff(data, options) {
             : formatResult(xAbsoluteMedian(data) * thresholdFactor);
     }
 }
+function toNMRPeak1DStructure(peak) {
+    const { id, shape, x, y, width } = peak;
+    return {
+        id,
+        x,
+        y,
+        width,
+        shape,
+    };
+}
 //# sourceMappingURL=xyAutoPeaksPicking.js.map

package/lib-esm/xy/xyAutoPeaksPicking.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/xy/xyPeaksOptimization.js.map CHANGED Viewed

	@@ -1 +1 @@
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1	+ {"version":3,"file":"xyPeaksOptimization.js","sourceRoot":"","sources":["../../src/xy/xyPeaksOptimization.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,aAAa,EAAwB,MAAM,QAAQ,CAAC;AAE7D,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AAClE,OAAO,EAAE,iBAAiB,EAAE,MAAM,iCAAiC,CAAC;AAQpE,MAAM,UAAU,mBAAmB,CACjC,IAAY,EACZ,KAAU,EACV,OAAmC;IAEnC,MAAM,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IAC9B,MAAM,QAAQ,GAAG,iBAAiB,CAAC,KAAK,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;IACzD,MAAM,cAAc,GAAG,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE,OAAO,CAAC,CAAC;IAC9D,OAAO,gBAAgB,CAAC,cAAc,EAAE;QACtC,SAAS;QACT,MAAM,EAAE,cAAc;KACvB,CAAC,CAAC;AACL,CAAC"}

package/lib-esm/xyz/util/formatZone.js CHANGED Viewed

@@ -1,3 +1,4 @@
+import { v4 as generateID } from '@lukeed/uuid';
 export function formatZones(signals) {
     let zones = [];
     for (const signal of signals) {
@@ -18,6 +19,7 @@ export function formatZones(signals) {
             }
         }
         zones.push({
+            id: generateID(),
             x: {
                 from: minMax1[0],
                 to: minMax1[1],

package/lib-esm/xyz/util/formatZone.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- {"version":3,"file":"formatZone.js","sourceRoot":"","sources":["../../../src/xyz/util/formatZone.ts"],"names":[],"mappings":"~~AAGA~~,MAAM,UAAU,WAAW,CAAC,~~OAAsB~~;~~IAChD~~,IAAI,KAAK,~~GAAc~~,EAAE,CAAC;~~IAC1B~~,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACpC,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACpC,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,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"}
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package/lib-esm/xyz/xyzAutoZonesPicking.js CHANGED Viewed

@@ -1,7 +1,9 @@
+import { v4 as generateID } from '@lukeed/uuid';
 import { Matrix } from 'ml-matrix';
 import * as convolution from 'ml-matrix-convolution';
 import * as matrixPeakFinders from 'ml-matrix-peaks-finder';
 import simpleClustering from 'ml-simple-clustering';
+import { addMissingIDs } from '../peaks/util/addMissingIDs';
 import { determineRealTop } from '../peaks/util/determineRealTop';
 import { getKernel } from '../peaks/util/getKernel';
 import * as PeakOptimizer from '../peaks/util/peakOptimizer';
@@ -62,7 +64,7 @@ export function xyzAutoZonesPicking(spectraData, options) {
         // Remove peaks with less than x% of the intensity of the highest peak
         peaksMC1 = PeakOptimizer.clean(peaksMC1, maxPercentCutOff);
     }
-    let signals = createSignals2D(peaksMC1, {
+    let signals = createSignals2D(addMissingIDs(peaksMC1), {
         nRows: nbSubSpectra,
         nCols: nbPoints,
         minX: spectraData.minX,
@@ -81,7 +83,7 @@ export function xyzAutoZonesPicking(spectraData, options) {
     }
     return formatZones(signals);
 }
-const createSignals2D = (peaks, options) => {
+function createSignals2D(peaks, options) {
     let { nCols, nRows, absoluteData, originalData, observedFrequencies, tolerances, nuclei, realTopDetection, minY, maxY, minX, maxX, } = options;
     let [nucleusX, nucleusY] = nuclei;
     let [toleranceX, toleranceY] = tolerances;
@@ -129,6 +131,7 @@ const createSignals2D = (peaks, options) => {
     if (clusters) {
         for (const cluster of clusters) {
             let signal = {
+                id: generateID(),
                 x: {
                     delta: 0,
                     nucleus: nucleusX,
@@ -157,8 +160,8 @@ const createSignals2D = (peaks, options) => {
         }
     }
     return signals;
-};
-const padData = (spectraData, options) => {
+}
+function padData(spectraData, options) {
     let { minX, maxX, minY, maxY } = spectraData;
     const width = options.width;
     let nbPoints = spectraData.z[0].length;
@@ -186,5 +189,5 @@ const padData = (spectraData, options) => {
         minY: minY - yOffset * yInterval,
         maxY: maxY + yOffset * yInterval,
     };
-};
+}
 //# sourceMappingURL=xyzAutoZonesPicking.js.map

package/lib-esm/xyz/xyzAutoZonesPicking.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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1	+ 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package/lib-esm/xyz/xyzJResAnalyzer.js CHANGED Viewed

@@ -1,11 +1,14 @@
+import { v4 as generateID } from '@lukeed/uuid';
 import simpleClustering from 'ml-simple-clustering';
+import { addMissingIDs } from '../peaks/util/addMissingIDs';
 import jAnalyzer from '../signals/utils/jAnalyzer';
 import { formatZones } from './util/formatZone';
+const { parse, stringify } = JSON;
 export function xyzJResAnalyzer(signals, options = {}) {
     let { reference = 0, getZones = false, referenceMaxShiftError = 0.08, tolerances = [10, 100], nuclei = ['1H', '1H'], observedFrequencies = [400, 400], jAnalyzer = {
         jAxisKey: { jAxis: 'y', intensity: 'z' },
     }, } = options;
-    let temporalSignals = compilePattern([...signals], {
+    let temporalSignals = compilePattern(signals, {
         observedFrequencies,
         tolerances,
         nuclei,
@@ -19,6 +22,7 @@ export function xyzJResAnalyzer(signals, options = {}) {
             continue;
         signals2D.push(tempSignal);
     }
+    signals2D = addMissingIDs(signals2D);
     return getZones ? formatZones(signals2D) : signals2D;
 }
 function compilePattern(signals, options) {
@@ -31,7 +35,7 @@ function compilePattern(signals, options) {
         dy: signals[0].y.resolution,
     };
     const defaultWidth = 0.02 * observedFrequencies[0];
-    const newSignals = JSON.parse(JSON.stringify(signals));
+    const newSignals = parse(stringify(signals));
     //adapt to 1D jAnalyzer
     for (const signal of newSignals) {
         let peaks = signal.peaks;
@@ -83,7 +87,7 @@ function compilePattern(signals, options) {
 }
 function createSignals2D(peaksInput, options) {
     let { observedFrequencies, tolerances, nuclei, dx, dy } = options;
-    const peaks = JSON.parse(JSON.stringify(peaksInput));
+    const peaks = parse(stringify(peaksInput));
     let [nucleusX, nucleusY] = nuclei;
     let [toleranceX, toleranceY] = tolerances;
     let [observeFrequencyX, observeFrequencyY] = observedFrequencies;
@@ -107,6 +111,7 @@ function createSignals2D(peaksInput, options) {
     if (clusters) {
         for (let cluster of clusters) {
             let signal = {
+                id: generateID(),
                 nucleusX,
                 nucleusY,
                 integralData: {