nmr-processing 9.0.4-pre.1661356357 → 9.1.0-pre.1663857509

package/lib/assignment/get13CAssignments.js

@@ -1,13 +1,10 @@
 "use strict";
-var __importDefault = (this && this.__importDefault) || function (mod) {
-    return (mod && mod.__esModule) ? mod : { "default": mod };
-};
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.get13CAssignments = void 0;
+const uuid_1 = require("@lukeed/uuid");
 const openchemlib_utils_1 = require("openchemlib-utils");
 const predictCarbon_1 = require("../prediction/predictCarbon");
 const buildAssignments_1 = require("./utils/buildAssignments");
-const generateID_1 = __importDefault(require("./utils/generateID"));
 function checkAtomsAndDiaIDs(signals) {
     for (const signal of signals) {
         if (!signal.atoms)
@@ -36,7 +33,7 @@ async function get13CAssignments(ranges, molecule, options = {}) {
     const copyRanges = checkIntegration(ranges);
     const targets = {};
     for (const range of copyRanges) {
-        const { id = (0, generateID_1.default)() } = range;
+        const { id = (0, uuid_1.v4)() } = range;
         targets[id] = JSON.parse(JSON.stringify(range));
     }
     return (0, buildAssignments_1.buildAssignments)({

package/lib/assignment/get13CAssignments.js.map

@@ -1 +1 @@
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+{"version":3,"file":"get13CAssignments.js","sourceRoot":"","sources":["../../src/assignment/get13CAssignments.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,yDAAsE;AAGtE,+DAGqC;AAOrC,+DAA+E;AAE/E,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAED,SAAS,gBAAgB,CAAC,MAAkB;IAC1C,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS;YAAE,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC;KAC5D;IACD,OAAO,MAAmC,CAAC;AAC7C,CAAC;AA8BM,KAAK,UAAU,iBAAiB,CACrC,MAAkB,EAClB,QAAkB,EAClB,UAAoC,EAAE;IAEtC,IAAI,EACF,eAAe,GAAG,EAAE,EACpB,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,IAAA,6BAAa,EAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,aAAa,CAAC,CAAC;IACnC,MAAM,UAAU,GAAG,gBAAgB,CAAC,MAAM,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,UAAU,EAAE;QAC9B,MAAM,EAAE,EAAE,GAAG,IAAA,SAAU,GAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,IAAA,mCAAgB,EAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,KAAK;KACjC,CAAC,CAAC;AACL,CAAC;AAxCD,8CAwCC"}

package/lib/assignment/get1HAssignments.js

@@ -1,13 +1,10 @@
 "use strict";
-var __importDefault = (this && this.__importDefault) || function (mod) {
-    return (mod && mod.__esModule) ? mod : { "default": mod };
-};
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.get1HAssignments = void 0;
+const uuid_1 = require("@lukeed/uuid");
 const openchemlib_utils_1 = require("openchemlib-utils");
 const predictProton_1 = require("../prediction/predictProton");
 const buildAssignments_1 = require("./utils/buildAssignments");
-const generateID_1 = __importDefault(require("./utils/generateID"));
 function checkAtomsAndDiaIDs(signals) {
     for (const signal of signals) {
         if (!signal.atoms)
@@ -37,7 +34,7 @@ async function get1HAssignments(ranges, molecule, options = {}) {
     checkAtomsAndDiaIDs(joinedSignals);
     const targets = {};
     for (const range of ranges) {
-        const { id = (0, generateID_1.default)() } = range;
+        const { id = (0, uuid_1.v4)() } = range;
         targets[id] = JSON.parse(JSON.stringify(range));
     }
     return (0, buildAssignments_1.buildAssignments)({

package/lib/assignment/get1HAssignments.js.map

@@ -1 +1 @@
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+{"version":3,"file":"get1HAssignments.js","sourceRoot":"","sources":["../../src/assignment/get1HAssignments.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,yDAAsE;AAGtE,+DAGqC;AAIrC,+DAA+E;AAO/E,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAID,SAAS,mBAAmB,CAC1B,MAAkB;IAElB,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS,EAAE;YACnC,MAAM,IAAI,KAAK,CAAC,qCAAqC,CAAC,CAAC;SACxD;KACF;AACH,CAAC;AAkCM,KAAK,UAAU,gBAAgB,CACpC,MAAkB,EAClB,QAAkB,EAClB,UAAmC,EAAE;IAErC,IAAI,EACF,eAAe,EACf,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,IAAA,6BAAa,EAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,MAAM,CAAC,CAAC;IAC5B,mBAAmB,CAAC,aAAa,CAAC,CAAC;IAEnC,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,EAAE,EAAE,GAAG,IAAA,SAAU,GAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,IAAA,mCAAgB,EAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,IAAI;KAChC,CAAC,CAAC;AACL,CAAC;AA1CD,4CA0CC"}

package/lib/assignment/utils/getAssignment/buildAssignments.js.map

@@ -1 +1 @@
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package/lib/assignment/utils/getAssignment/checkIDs.d.ts

@@ -3,4 +3,4 @@ import type { SpectraData } from '../../getAssignments';
 import type { SpectraDataWithIds, NMRRangeWithIds, NMRZoneWithIds } from '../../nmrAssigment';
 export declare function checkIDs(input?: SpectraData[]): SpectraDataWithIds[];
 export declare function hasIDs(data: NMRRange[] | NMRZone[]): asserts data is NMRRangeWithIds[] | NMRZoneWithIds[];
-export declare function addIDs<T extends NMRRange[] | NMRZone[]>(data: T): T & (NMRRangeWithIds[] | NMRZoneWithIds[]);
+export declare function addIDs<T extends NMRRange[] | NMRZone[]>(data: T): (T & NMRRangeWithIds[]) | (T & NMRZoneWithIds[]);

package/lib/assignment/utils/getAssignment/checkIDs.js

@@ -1,10 +1,7 @@
 "use strict";
-var __importDefault = (this && this.__importDefault) || function (mod) {
-    return (mod && mod.__esModule) ? mod : { "default": mod };
-};
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.addIDs = exports.hasIDs = exports.checkIDs = void 0;
-const generateID_1 = __importDefault(require("../generateID"));
+const uuid_1 = require("@lukeed/uuid");
 const isSpectraData1D_1 = require("./isSpectraData1D");
 function checkIDs(input = []) {
     let inputClone = JSON.parse(JSON.stringify(input));
@@ -40,10 +37,10 @@ exports.hasIDs = hasIDs;
 function addIDs(data) {
     for (const element of data) {
         if (!element.id)
-            element.id = (0, generateID_1.default)();
+            element.id = (0, uuid_1.v4)();
         for (let signal of element.signals || []) {
             if (!signal.id)
-                signal.id = (0, generateID_1.default)();
+                signal.id = (0, uuid_1.v4)();
         }
     }
     hasIDs(data);

package/lib/assignment/utils/getAssignment/checkIDs.js.map

@@ -1 +1 @@
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package/lib/index.d.ts

@@ -19,6 +19,7 @@ export * from './ranges/rangesToXY';
 export * from './signals/signalsToRanges';
 export * from './signals/signalsToXY';
 export * from './signals/signals2DToZ';
+export * from './signals/optimizeSignals';
 export * from './utilities/resurrect';
 export * from './utilities/rangeFromSignal';
 export * from './utilities/getFrequency';
@@ -38,8 +39,8 @@ export type { NMRSignal2D, Signal2DProjection } from './xyz/NMRSignal2D';
 export type { NMRRange } from './xy/NMRRange';
 export type { NMRZone } from './xyz/NMRZone';
 export type { NMRPeak1D } from './peaks/NMRPeak1D';
-export type { Prediction1D } from './prediction/prediction1D';
-export type { Jcoupling } from './signals/jcoupling';
+export type { Prediction1D } from './prediction/Prediction1D';
+export type { Jcoupling } from './signals/Jcoupling';
 export type { DatabaseNMREntry } from './databases/DatabaseNMREntry';
 export type { DataBaseLevelStructure, DataBaseStructure, } from './prediction/dataStructure';
 export type { NMRSignal1DWithId, NMRSignal2DWithId, SpectraData1DWithIds, SpectraData2DWithIds, SpectraDataWithIds, } from './assignment/nmrAssigment';

package/lib/index.js

@@ -35,6 +35,7 @@ __exportStar(require("./ranges/rangesToXY"), exports);
 __exportStar(require("./signals/signalsToRanges"), exports);
 __exportStar(require("./signals/signalsToXY"), exports);
 __exportStar(require("./signals/signals2DToZ"), exports);
+__exportStar(require("./signals/optimizeSignals"), exports);
 __exportStar(require("./utilities/resurrect"), exports);
 __exportStar(require("./utilities/rangeFromSignal"), exports);
 __exportStar(require("./utilities/getFrequency"), exports);

package/lib/index.js.map

@@ -1 +1 @@
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+{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;AAAA,qDAAmC;AACnC,yDAAuC;AACvC,+DAA6C;AAE7C,gEAA8C;AAC9C,oDAAkC;AAClC,mDAAiC;AAEjC,6DAA2C;AAC3C,6DAA2C;AAC3C,2DAAyC;AACzC,2DAAyC;AACzC,2DAAyC;AACzC,0DAAwC;AACxC,iEAA+C;AAE/C,gEAA8C;AAC9C,iEAA+C;AAC/C,8DAA4C;AAE5C,uDAAqC;AACrC,sDAAoC;AAEpC,4DAA0C;AAC1C,wDAAsC;AACtC,yDAAuC;AACvC,4DAA0C;AAE1C,wDAAsC;AACtC,8DAA4C;AAC5C,2DAAyC;AAEzC,0DAAwC;AACxC,2DAAyC;AACzC,2DAAyC;AAEzC,4DAA0C;AAC1C,wDAAsC;AAEtC,0DAAwC;AACxC,+DAA6C;AAC7C,+DAA6C;AAE7C,6DAA2C;AAC3C,6DAA2C;AAE3C,4DAA0C"}

package/lib/peaks/NMRPeak1D.d.ts

@@ -1,6 +1,7 @@
 import type { PeakXYWidth } from 'cheminfo-types';
 import type { Shape1D } from 'ml-peak-shape-generator';
 export interface NMRPeak1D extends PeakXYWidth {
+    id?: string;
     kind?: string;
     shape?: Shape1D;
 }

package/lib/peaks/peakToXY.js

@@ -7,7 +7,7 @@ const peaksToXY_1 = require("./peaksToXY");
 function peakToXY(peak, options) {
     const newPeak = (0, ml_gsd_1.addMissingShape)([peak])[0];
     const factor = (0, ml_peak_shape_generator_1.getShape1D)(newPeak.shape).getFactor();
-    const { from = newPeak.x - peak.width * factor, to = newPeak.x + peak.width * factor, } = options;
+    const { from = newPeak.x - (peak.width * factor) / options.frequency, to = newPeak.x + (peak.width * factor) / options.frequency, } = options;
     return (0, peaksToXY_1.peaksToXY)([peak], { ...options, from, to });
 }
 exports.peakToXY = peakToXY;

package/lib/peaks/peakToXY.js.map

@@ -1 +1 @@
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+{"version":3,"file":"peakToXY.js","sourceRoot":"","sources":["../../src/peaks/peakToXY.ts"],"names":[],"mappings":";;;AAAA,mCAAyC;AACzC,qEAAqD;AAGrD,2CAA0D;AAE1D,SAAgB,QAAQ,CAAC,IAAe,EAAE,OAAyB;IACjE,MAAM,OAAO,GAAG,IAAA,wBAAe,EAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC3C,MAAM,MAAM,GAAG,IAAA,oCAAU,EAAC,OAAO,CAAC,KAAK,CAAC,CAAC,SAAS,EAAE,CAAC;IAErD,MAAM,EACJ,IAAI,GAAG,OAAO,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,GAAG,MAAM,CAAC,GAAG,OAAO,CAAC,SAAS,EAC5D,EAAE,GAAG,OAAO,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,GAAG,MAAM,CAAC,GAAG,OAAO,CAAC,SAAS,GAC3D,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,CAAC,IAAI,CAAC,EAAE,EAAE,GAAG,OAAO,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,CAAC;AACrD,CAAC;AAVD,4BAUC"}

package/lib/peaks/peaksFilterImpurities.d.ts

@@ -20,5 +20,5 @@ export interface OptionsPeaksFilterImpurities {
 /**
  * Try to remove peaks of impurities.
  */
-export declare function peaksFilterImpurities(peakList: NMRPeak1D[], options?: OptionsPeaksFilterImpurities): NMRPeak1D[];
+export declare function peaksFilterImpurities<T extends NMRPeak1D>(peakList: T[], options?: OptionsPeaksFilterImpurities): T[];
 export {};

package/lib/peaks/peaksFilterImpurities.js.map

@@ -1 +1 @@
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+{"version":3,"file":"peaksFilterImpurities.js","sourceRoot":"","sources":["../../src/peaks/peaksFilterImpurities.ts"],"names":[],"mappings":";;;AAAA,wDAAqD;AAKrD,MAAM,OAAO,GAAG,CAAC,SAAS,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC;AA2B1C;;GAEG;AAEH,SAAgB,qBAAqB,CACnC,QAAa,EACb,UAAwC,EAAE;IAE1C,IAAI,EAAE,OAAO,EAAE,KAAK,GAAG,KAAK,EAAE,MAAM,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAEzD,IAAI,OAAO,EAAE;QACX,IAAI,OAAO,KAAK,UAAU;YAAE,OAAO,GAAG,MAAM,CAAC;QAC7C,IAAI,OAAO,KAAK,MAAM;YAAE,OAAO,GAAG,OAAO,CAAC;QAC1C,IAAI,iBAAiB,GAAG,uBAAU,CAAC,OAAO,CAAC,CAAC;QAC5C,KAAK,IAAI,QAAQ,IAAI,OAAO,EAAE;YAC5B,IAAI,cAAc,GAAG,iBAAiB,CAAC,QAAQ,CAAC,CAAC;YACjD,aAAa,CAAC,QAAQ,EAAE,cAAc,EAAE;gBACtC,KAAK;gBACL,MAAM;gBACN,IAAI,EAAE,QAAQ;aACf,CAAC,CAAC;SACJ;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AApBD,sDAoBC;AAED,SAAS,aAAa,CACpB,QAAa,EACb,QAA0B,EAC1B,OAA6B;IAE7B,IAAI,EAAE,IAAI,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,OAAO,CAAC;IACtC,IAAI,CAAC,EAAE,SAAS,EAAE,UAAU,CAAC;IAC7B,IAAI,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC;IACxB,OAAO,CAAC,EAAE,EAAE;QACV,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC;QACpB,OAAO,CAAC,EAAE,EAAE;YACV,SAAS,GAAG,KAAK,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC;YACtC,UAAU,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YACzD,IAAI,UAAU,GAAG,SAAS,EAAE;gBAC1B,0LAA0L;gBAC1L,IAAI,MAAM,EAAE;oBACV,QAAQ,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;iBACvB;qBAAM;oBACL,QAAQ,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,CAAC;iBACzB;aACF;SACF;KACF;AACH,CAAC"}

package/lib/peaks/peaksToRanges.js

@@ -4,6 +4,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
 };
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.detectSignals = exports.peaksToRanges = void 0;
+const uuid_1 = require("@lukeed/uuid");
 const ml_spectra_processing_1 = require("ml-spectra-processing");
 const joinRanges_1 = require("../ranges/utils/joinRanges");
 const jAnalyzer_1 = __importDefault(require("../signals/utils/jAnalyzer"));
@@ -20,6 +21,7 @@ function checkSignalAfterCompilePattern(signal) {
 }
 const assignSignal = (peak, frequency, nucleus) => {
     return {
+        id: (0, uuid_1.v4)(),
         delta: NaN,
         nbPeaks: 1,
         kind: 'signal',
@@ -138,6 +140,7 @@ function peaksToRanges(data, peakList, options = {}) {
     for (let i = 0; i < signals.length; i++) {
         let signal = signals[i];
         const range = {
+            id: (0, uuid_1.v4)(),
             from: signal.integralData.from,
             to: signal.integralData.to,
             integration: signal.integralData.value,

package/lib/peaks/peaksToRanges.js.map

@@ -1 +1 @@
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package/lib/peaks/peaksToXY.js

@@ -28,7 +28,7 @@ function getFromTo(newPeaks, options) {
     newPeaks.sort((a, b) => a.x - b.x);
     const firstPeak = newPeaks[0];
     const lastPeak = newPeaks[newPeaks.length - 1];
-    const { from = firstPeak.x - firstPeak.width * 2, to = lastPeak.x + lastPeak.width * 2, } = options;
+    const { from = firstPeak.x - (firstPeak.width * 2) / options.frequency, to = lastPeak.x + (lastPeak.width * 2) / options.frequency, } = options;
     return {
         from,
         to,

package/lib/peaks/peaksToXY.js.map

@@ -1 +1 @@
-{"version":3,"file":"peaksToXY.js","sourceRoot":"","sources":["../../src/peaks/peaksToXY.ts"],"names":[],"mappings":";;;AAAA,2DAAmE;AAGnE,gEAA6D;AAuB7D,SAAgB,SAAS,CAAC,KAAkB,EAAE,OAAyB;IACrE,MAAM,EAAE,SAAS,EAAE,QAAQ,GAAG,IAAI,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAEtD,IAAI,CAAC,SAAS,EAAE;QACd,MAAM,IAAI,KAAK,CAAC,wBAAwB,CAAC,CAAC;KAC3C;IACD,MAAM,QAAQ,GAAG,IAAA,qCAAiB,EAAC,KAAK,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;IACzD,OAAO,IAAA,qCAAgB,EAAC,QAAQ,EAAE;QAChC,SAAS,EAAE;YACT,GAAG,SAAS,CAAC,QAAQ,EAAE,OAAO,CAAC;YAC/B,QAAQ;YACR,KAAK;SACN;KACF,CAAC,CAAC;AACL,CAAC;AAdD,8BAcC;AAED,SAAS,SAAS,CAAC,QAAqB,EAAE,OAAyB;IACjE,IAAI,IAAI,IAAI,OAAO,IAAI,MAAM,IAAI,OAAO,EAAE;QACxC,OAAO;YACL,IAAI,EAAE,OAAO,CAAC,IAAI;YAClB,EAAE,EAAE,OAAO,CAAC,EAAE;SACf,CAAC;KACH;IAED,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;IACnC,MAAM,SAAS,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC;IAC9B,MAAM,QAAQ,GAAG,QAAQ,CAAC,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IAE/C,MAAM,EACJ,IAAI,GAAG,SAAS,CAAC,CAAC,GAAG,SAAS,CAAC,KAAK,GAAG,CAAC,EACxC,EAAE,GAAG,QAAQ,CAAC,CAAC,GAAG,QAAQ,CAAC,KAAK,GAAG,CAAC,GACrC,GAAG,OAAO,CAAC;IAEZ,OAAO;QACL,IAAI;QACJ,EAAE;KACH,CAAC;AACJ,CAAC"}
+{"version":3,"file":"peaksToXY.js","sourceRoot":"","sources":["../../src/peaks/peaksToXY.ts"],"names":[],"mappings":";;;AAAA,2DAAmE;AAGnE,gEAA6D;AAuB7D,SAAgB,SAAS,CAAC,KAAkB,EAAE,OAAyB;IACrE,MAAM,EAAE,SAAS,EAAE,QAAQ,GAAG,IAAI,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAEtD,IAAI,CAAC,SAAS,EAAE;QACd,MAAM,IAAI,KAAK,CAAC,wBAAwB,CAAC,CAAC;KAC3C;IACD,MAAM,QAAQ,GAAG,IAAA,qCAAiB,EAAC,KAAK,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;IACzD,OAAO,IAAA,qCAAgB,EAAC,QAAQ,EAAE;QAChC,SAAS,EAAE;YACT,GAAG,SAAS,CAAC,QAAQ,EAAE,OAAO,CAAC;YAC/B,QAAQ;YACR,KAAK;SACN;KACF,CAAC,CAAC;AACL,CAAC;AAdD,8BAcC;AAED,SAAS,SAAS,CAAC,QAAqB,EAAE,OAAyB;IACjE,IAAI,IAAI,IAAI,OAAO,IAAI,MAAM,IAAI,OAAO,EAAE;QACxC,OAAO;YACL,IAAI,EAAE,OAAO,CAAC,IAAI;YAClB,EAAE,EAAE,OAAO,CAAC,EAAE;SACf,CAAC;KACH;IAED,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;IACnC,MAAM,SAAS,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC;IAC9B,MAAM,QAAQ,GAAG,QAAQ,CAAC,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IAE/C,MAAM,EACJ,IAAI,GAAG,SAAS,CAAC,CAAC,GAAG,CAAC,SAAS,CAAC,KAAK,GAAG,CAAC,CAAC,GAAG,OAAO,CAAC,SAAS,EAC9D,EAAE,GAAG,QAAQ,CAAC,CAAC,GAAG,CAAC,QAAQ,CAAC,KAAK,GAAG,CAAC,CAAC,GAAG,OAAO,CAAC,SAAS,GAC3D,GAAG,OAAO,CAAC;IAEZ,OAAO;QACL,IAAI;QACJ,EAAE;KACH,CAAC;AACJ,CAAC"}

package/lib/peaks/solventSuppression.js

@@ -9,8 +9,9 @@ const addDummySignals_1 = require("../signals/addDummySignals");
 const signalsToSpinSystem_1 = require("../signals/simulation/signalsToSpinSystem");
 const simulateXYPeaks_1 = require("../signals/simulation/simulateXYPeaks");
 const splitSpinSystem_1 = require("../signals/simulation/splitSpinSystem");
+const clone_1 = require("../utilities/clone");
 function solventSuppression(peakList, solvent, options = {}) {
-    const peaks = [...peakList].sort((a, b) => a.x - b.x);
+    const peaks = (0, clone_1.cloneArray)(peakList).sort((a, b) => a.x - b.x);
     const xValues = peaks.map((peak) => peak.x);
     const { markSolventPeaks = false, solventZoneExtension = 1.2 } = options;
     for (const solventSignal of solvent) {

package/lib/peaks/solventSuppression.js.map

@@ -1 +1 @@
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package/lib/peaks/util/addMissingIDs.d.ts

@@ -0,0 +1,7 @@
+export declare function addMissingIDs<T extends {
+    id?: string;
+}>(peaks: T[], options?: {
+    output?: T[];
+}): (T & {
+    id: string;
+})[];

package/lib/peaks/util/addMissingIDs.js

@@ -0,0 +1,16 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.addMissingIDs = void 0;
+const uuid_1 = require("@lukeed/uuid");
+const { parse, stringify } = JSON;
+function addMissingIDs(peaks, options = {}) {
+    const { output = parse(stringify(peaks)) } = options;
+    for (const peak of output) {
+        if (!('id' in peak)) {
+            peak.id = (0, uuid_1.v4)();
+        }
+    }
+    return output;
+}
+exports.addMissingIDs = addMissingIDs;
+//# sourceMappingURL=addMissingIDs.js.map

package/lib/peaks/util/addMissingIDs.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"addMissingIDs.js","sourceRoot":"","sources":["../../../src/peaks/util/addMissingIDs.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,IAAI,CAAC;AAElC,SAAgB,aAAa,CAC3B,KAAU,EACV,UAA4B,EAAE;IAE9B,MAAM,EAAE,MAAM,GAAG,KAAK,CAAC,SAAS,CAAC,KAAK,CAAC,CAAQ,EAAE,GAAG,OAAO,CAAC;IAC5D,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE;QACzB,IAAI,CAAC,CAAC,IAAI,IAAI,IAAI,CAAC,EAAE;YACnB,IAAI,CAAC,EAAE,GAAG,IAAA,SAAU,GAAE,CAAC;SACxB;KACF;IAED,OAAO,MAAgC,CAAC;AAC1C,CAAC;AAZD,sCAYC"}

package/lib/peaks/util/convertWidth.d.ts

@@ -1,14 +1,14 @@
 import { MakeMandatory } from '../../utilities/MakeMandatory';
 import { NMRPeak1D } from '../NMRPeak1D';
 export declare type NMRPeak1DWithShape = MakeMandatory<NMRPeak1D, 'shape'>;
-export interface ConvertWidthOptions {
+export interface ConvertWidthOptions<T> {
     convertTo: string & {
         _kind?: 'hz' | 'ppm';
     };
     frequency: number;
-    output?: NMRPeak1D[];
+    output?: T[];
 }
 /**
  * convert width and fwhm to ppm
  */
-export declare function convertWidth(peaks: NMRPeak1D[], options: ConvertWidthOptions): NMRPeak1D[];
+export declare function convertWidth<T extends NMRPeak1D>(peaks: T[], options: ConvertWidthOptions<T>): T[];

package/lib/peaks/util/convertWidth.js

@@ -2,17 +2,19 @@
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.convertWidth = void 0;
 const hasProperty_1 = require("../../utilities/hasProperty");
+const { parse, stringify } = JSON;
 /**
  * convert width and fwhm to ppm
  */
 function convertWidth(peaks, options) {
-    const { frequency, convertTo, output = JSON.parse(JSON.stringify(peaks)), } = options;
+    const { frequency, convertTo, output = parse(stringify(peaks)), } = options;
     const convert = getConverter(convertTo, frequency);
     for (const peak of output) {
         peak.width = convert(peak.width);
         if ((0, hasProperty_1.hasProperty)(peak, 'shape')) {
-            if (peak.shape.fwhm) {
-                peak.shape.fwhm = convert(peak.shape.fwhm);
+            const shape = peak.shape;
+            if (shape.fwhm) {
+                shape.fwhm = convert(shape.fwhm);
             }
         }
     }

package/lib/peaks/util/convertWidth.js.map

@@ -1 +1 @@
-{"version":3,"file":"convertWidth.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidth.ts"],"names":[],"mappings":";;;AACA,6DAA0D;AAU1D;;GAEG;AACH,SAAgB,YAAY,CAAC,KAAkB,EAAE,OAA4B;IAC3E,MAAM,EACJ,SAAS,EACT,SAAS,EACT,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAgB,GAC1D,GAAG,OAAO,CAAC;IAEZ,MAAM,OAAO,GAAG,YAAY,CAAC,SAAS,EAAE,SAAS,CAAC,CAAC;IAEnD,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE;QACzB,IAAI,CAAC,KAAK,GAAG,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;QACjC,IAAI,IAAA,yBAAW,EAAC,IAAI,EAAE,OAAO,CAAC,EAAE;YAC9B,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,EAAE;gBACnB,IAAI,CAAC,KAAK,CAAC,IAAI,GAAG,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;aAC5C;SACF;KACF;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAlBD,oCAkBC;AAED,SAAS,YAAY,CAAC,SAAiB,EAAE,SAAiB;IACxD,QAAQ,SAAS,EAAE;QACjB,KAAK,KAAK;YACR,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC,KAAK,IAAI;YACP,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC;YACE,MAAM,IAAI,KAAK,CAAC,+BAA+B,SAAS,EAAE,CAAC,CAAC;KAC/D;AACH,CAAC"}
+{"version":3,"file":"convertWidth.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidth.ts"],"names":[],"mappings":";;;AAGA,6DAA0D;AAG1D,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,IAAI,CAAC;AASlC;;GAEG;AACH,SAAgB,YAAY,CAC1B,KAAU,EACV,OAA+B;IAE/B,MAAM,EACJ,SAAS,EACT,SAAS,EACT,MAAM,GAAG,KAAK,CAAC,SAAS,CAAC,KAAK,CAAC,CAAQ,GACxC,GAAG,OAAO,CAAC;IAEZ,MAAM,OAAO,GAAG,YAAY,CAAC,SAAS,EAAE,SAAS,CAAC,CAAC;IAEnD,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE;QACzB,IAAI,CAAC,KAAK,GAAG,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;QACjC,IAAI,IAAA,yBAAW,EAAC,IAAI,EAAE,OAAO,CAAC,EAAE;YAC9B,MAAM,KAAK,GAAG,IAAI,CAAC,KAAgB,CAAC;YACpC,IAAI,KAAK,CAAC,IAAI,EAAE;gBACd,KAAK,CAAC,IAAI,GAAG,OAAO,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;aAClC;SACF;KACF;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAtBD,oCAsBC;AAED,SAAS,YAAY,CAAC,SAAiB,EAAE,SAAiB;IACxD,QAAQ,SAAS,EAAE;QACjB,KAAK,KAAK;YACR,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC,KAAK,IAAI;YACP,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC;YACE,MAAM,IAAI,KAAK,CAAC,+BAA+B,SAAS,EAAE,CAAC,CAAC;KAC/D;AACH,CAAC"}

package/lib/peaks/util/convertWidthToHz.d.ts

@@ -1,4 +1,4 @@
 import { NMRPeak1D } from '../NMRPeak1D';
 import { ConvertWidthOptions } from './convertWidth';
-export declare type ConvertWidthTo = Omit<ConvertWidthOptions, 'convertTo'>;
-export declare function convertWidthToHz(peaks: NMRPeak1D[], options: ConvertWidthTo): NMRPeak1D[];
+export declare type ConvertWidthTo<T> = Omit<ConvertWidthOptions<T>, 'convertTo'>;
+export declare function convertWidthToHz<T extends NMRPeak1D>(peaks: T[], options: ConvertWidthTo<T>): T[];

package/lib/peaks/util/convertWidthToHz.js.map

@@ -1 +1 @@
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package/lib/peaks/util/convertWidthToPPM.d.ts

@@ -1,3 +1,3 @@
 import { NMRPeak1D } from '../NMRPeak1D';
 import { ConvertWidthTo } from './convertWidthToHz';
-export declare function convertWidthToPPM(peaks: NMRPeak1D[], options: ConvertWidthTo): NMRPeak1D[];
+export declare function convertWidthToPPM<T extends NMRPeak1D>(peaks: T[], options: ConvertWidthTo<T>): T[];

package/lib/peaks/util/convertWidthToPPM.js.map

@@ -1 +1 @@
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package/lib/peaks/util/determineRealTop.d.ts

@@ -1,2 +1,2 @@
 import type { Peak2D } from 'ml-matrix-peaks-finder';
-export declare function determineRealTop(peaks: Peak2D[], options: any): Peak2D[];
+export declare function determineRealTop<T extends Peak2D>(peaks: T[], options: any): T[];

package/lib/peaks/util/determineRealTop.js.map

@@ -1 +1 @@
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package/lib/peaks/util/setIDs.d.ts

@@ -0,0 +1,5 @@
+export declare function setIDs<T>(peaks: T[], options?: {
+    output?: T[];
+}): (T & {
+    id: string;
+})[];

package/lib/peaks/util/setIDs.js

@@ -0,0 +1,14 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.setIDs = void 0;
+const uuid_1 = require("@lukeed/uuid");
+const { parse, stringify } = JSON;
+function setIDs(peaks, options = {}) {
+    const output = (options.output || parse(stringify(peaks)));
+    for (const peak of output) {
+        peak.id = (0, uuid_1.v4)();
+    }
+    return output;
+}
+exports.setIDs = setIDs;
+//# sourceMappingURL=setIDs.js.map

package/lib/peaks/util/setIDs.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"setIDs.js","sourceRoot":"","sources":["../../../src/peaks/util/setIDs.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,IAAI,CAAC;AAElC,SAAgB,MAAM,CAAI,KAAU,EAAE,UAA4B,EAAE;IAClE,MAAM,MAAM,GAAG,CAAC,OAAO,CAAC,MAAM,IAAI,KAAK,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAErD,CAAC;IACL,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE;QACzB,IAAI,CAAC,EAAE,GAAG,IAAA,SAAU,GAAE,CAAC;KACxB;IAED,OAAO,MAAgC,CAAC;AAC1C,CAAC;AATD,wBASC"}

package/lib/prediction/{prediction1D.js → Prediction1D.js}

@@ -1,3 +1,3 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
-//# sourceMappingURL=prediction1D.js.map
+//# sourceMappingURL=Prediction1D.js.map

package/lib/prediction/Prediction1D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Prediction1D.js","sourceRoot":"","sources":["../../src/prediction/Prediction1D.ts"],"names":[],"mappings":""}

package/lib/prediction/predictAll.d.ts

@@ -1,7 +1,7 @@
 import type { Molecule } from 'openchemlib';
+import type { Prediction1D } from './Prediction1D';
 import { PredictCarbonOptions } from './predictCarbon';
 import { PredictProtonOptions } from './predictProton';
-import type { Prediction1D } from './prediction1D';
 import type { Predictor } from './utils/predict2D';
 export interface PredictAllOptions {
     /**

package/lib/prediction/predictAll.js.map

@@ -1 +1 @@
-{"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":";;;AAEA,+CAA4C;AAC5C,mDAAsE;AACtE,+CAA4C;AAC5C,+CAA4C;AAC5C,mDAAsE;AAEtE,2DAAwD;AAmDxD;;;GAGG;AAEI,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,IAAI,EACF,IAAI,GAAG,GAAG,EACV,EAAE,GAAG,GAAG,EACR,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,IAAA,+BAAc,EACtC,IAAI,EACJ,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,MAAM,WAAW,GAAG,MAAM,IAAA,+BAAc,EACtC,EAAE,EACF,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,EAAE;QAChC,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;KACnD;IAED,WAAW,GAAG;QACZ,CAAC,EAAE,WAAW;QACd,CAAC,EAAE,WAAW;KACf,CAAC;IAEF,MAAM,EAAE,OAAO,EAAE,MAAM,EAAE,GAAG,WAAW,CAAC;IAExC,MAAM,OAAO,GAAQ;QACnB,MAAM,EAAE,WAAW,CAAC,CAAC;QACrB,MAAM,EAAE,WAAW,CAAC,CAAC;KACtB,CAAC;IAEF,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IAEH,KAAK,MAAM,GAAG,IAAI,OAAO,EAAE;QACzB,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,CAAC;QAC5B,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;KAC5B;IAED,OAAO;QACL,OAAO;QACP,MAAM;QACN,GAAG,OAAO;KACX,CAAC;AACJ,CAAC;AApED,gCAoEC"}
+{"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":";;;AAGA,+CAA4C;AAC5C,mDAAsE;AACtE,+CAA4C;AAC5C,+CAA4C;AAC5C,mDAAsE;AACtE,2DAAwD;AAmDxD;;;GAGG;AAEI,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,IAAI,EACF,IAAI,GAAG,GAAG,EACV,EAAE,GAAG,GAAG,EACR,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,IAAA,+BAAc,EACtC,IAAI,EACJ,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,MAAM,WAAW,GAAG,MAAM,IAAA,+BAAc,EACtC,EAAE,EACF,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,EAAE;QAChC,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;KACnD;IAED,WAAW,GAAG;QACZ,CAAC,EAAE,WAAW;QACd,CAAC,EAAE,WAAW;KACf,CAAC;IAEF,MAAM,EAAE,OAAO,EAAE,MAAM,EAAE,GAAG,WAAW,CAAC;IAExC,MAAM,OAAO,GAAQ;QACnB,MAAM,EAAE,WAAW,CAAC,CAAC;QACrB,MAAM,EAAE,WAAW,CAAC,CAAC;KACtB,CAAC;IAEF,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IAEH,KAAK,MAAM,GAAG,IAAI,OAAO,EAAE;QACzB,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,CAAC;QAC5B,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;KAC5B;IAED,OAAO;QACL,OAAO;QACP,MAAM;QACN,GAAG,OAAO;KACX,CAAC;AACJ,CAAC;AApED,gCAoEC"}

package/lib/prediction/predictAllSpectra.js

@@ -14,8 +14,8 @@ async function predictAllSpectra(molecule, options = {}) {
         ...{
             proton: { from: 0, to: 14 },
             carbon: { from: 0, to: 200 },
-            nbPoints: 4098,
-            lineWidth: 0.03,
+            nbPoints: 65536,
+            lineWidth: 1,
         },
         ...(simulationOptions.oneD || {}),
     };