nmr-processing 9.0.3 → 9.1.0

package/lib/prediction/predictHSQC.d.ts

@@ -1,3 +1,4 @@
+/// <reference path="../../src/ml-matrix-peaks-finder.d.ts" />
 import { Molecule } from 'openchemlib';
 import { PredictCarbonOptions } from './predictCarbon';
 import { PredictProtonOptions } from './predictProton';
@@ -58,10 +59,10 @@ export declare function predictHSQC(molecule: Molecule, options?: PredictHSQCOpt
     molfile: string;
     diaIDs: string[];
     nuclei: string[];
-    joinedSignals: import("..").NMRSignal2D[];
+    joinedSignals: import("..").NMRSignal2D<import("ml-matrix-peaks-finder").Peak2D>[];
     signals: any[];
     zones: {
-        signals: import("..").NMRSignal2D[];
+        signals: import("..").NMRSignal2D<import("ml-matrix-peaks-finder").Peak2D>[];
         x: {
             from: number;
             to: number;
@@ -70,6 +71,7 @@ export declare function predictHSQC(molecule: Molecule, options?: PredictHSQCOpt
             from: number;
             to: number;
         };
+        id: string;
     }[];
     molecule: Molecule;
 }>;

package/lib/prediction/predictProton.js

@@ -4,6 +4,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
 };
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.predictProton = void 0;
+const uuid_1 = require("@lukeed/uuid");
 const cross_fetch_1 = __importDefault(require("cross-fetch"));
 const form_data_1 = __importDefault(require("form-data"));
 const openchemlib_utils_1 = require("openchemlib-utils");
@@ -60,6 +61,7 @@ function protonParser(result, molecule, diaIDs) {
         let couplings = fields.slice(4);
         let atom = Number(fields[0]) - 1;
         let signal = {
+            id: (0, uuid_1.v4)(),
             atoms: [atom],
             diaIDs: [diaIDs[atom]],
             nbAtoms: 1,

package/lib/prediction/predictProton.js.map

@@ -1 +1 @@
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+{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":";;;;;;AAAA,uCAAgD;AAChD,8DAAgC;AAChC,0DAAiC;AAEjC,yDAI2B;AAG3B,wDAAqD;AACrD,gEAA6D;AAkBtD,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,QAAQ,GAAG,QAAQ,CAAC,cAAc,EAAE,CAAC;IACrC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,MAAM,CAAC;IACX,IAAI,KAAK,EAAE;QACT,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC;KACzB;IACD,IAAI,MAAM,KAAK,SAAS,EAAE;QACxB,MAAM,QAAQ,GAAG,IAAI,mBAAQ,EAAE,CAAC;QAChC,QAAQ,CAAC,MAAM,CAAC,SAAS,EAAE,OAAO,CAAC,CAAC;QACpC,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,yCAAyC,EAAE;YACtE,MAAM,EAAE,MAAM;YACd,+DAA+D;YAC/D,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;QACH,MAAM,GAAG,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;QAC/B,IAAI,KAAK,EAAE;YACT,KAAK,CAAC,OAAO,EAAE,MAAM,CAAC,CAAC;SACxB;KACF;IAED,MAAM,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,CAAC;IAClD,MAAM,OAAO,GAAG,YAAY,CAAC,MAAM,EAAE,QAAQ,EAAE,MAAM,CAAC,CAAC;IACvD,MAAM,aAAa,GAAG,IAAA,yBAAW,EAAC,OAAO,CAAC,CAAC;IAC3C,OAAO;QACL,OAAO;QACP,MAAM;QACN,OAAO,EAAE,IAAI;QACb,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAxCD,sCAwCC;AAED,SAAS,YAAY,CACnB,MAAc,EACd,QAAkB,EAClB,MAAgB;IAEhB,IAAI,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC;QAAE,OAAO,EAAE,CAAC;IAC5C,IAAI,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;QAC1B,MAAM,KAAK,CAAC,wBAAwB,MAAM,EAAE,CAAC,CAAC;KAC/C;IACD,IAAI,cAAc,GAAG,IAAA,yCAAqB,EAAC,QAAQ,EAAE,EAAE,UAAU,EAAE,IAAI,EAAE,CAAC,CAAC;IAC3E,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACtD,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;QACtB,IAAI,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QACxC,IAAI,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAChC,IAAI,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACjC,IAAI,MAAM,GAAgB;YACxB,EAAE,EAAE,IAAA,SAAU,GAAE;YAChB,KAAK,EAAE,CAAC,IAAI,CAAC;YACb,MAAM,EAAE,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;YACtB,OAAO,EAAE,CAAC;YACV,KAAK,EAAE,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;YACxB,EAAE,EAAE,EAAE;SACP,CAAC;QAEF,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;YACd,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;SACvD;QACD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,IAAI,CAAC,EAAE;YAC5C,IAAI,MAAM,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YACtC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,MAAM,CAAC,SAAS,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gBAClC,KAAK,EAAE,CAAC,MAAM,CAAC;gBACf,MAAM,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC;gBACxB,YAAY,EAAE,GAAG;gBACjB,UAAU,EAAE,cAAc,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC;aACzC,CAAC,CAAC;YACH,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;SACnD;QACD,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACtB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}

package/lib/prediction/utils/predict2D.d.ts

@@ -1,3 +1,4 @@
+/// <reference path="../../../src/ml-matrix-peaks-finder.d.ts" />
 import { Molecule } from 'openchemlib';
 import type { NMRSignal2D } from '../../xyz/NMRSignal2D';
 import type { PredictCarbon, PredictCarbonOptions } from '../predictCarbon';
@@ -75,10 +76,10 @@ export declare function predict2D(molecule: Molecule, options?: Predict2DOptions
     molfile: string;
     diaIDs: string[];
     nuclei: string[];
-    joinedSignals: NMRSignal2D[];
+    joinedSignals: NMRSignal2D<import("ml-matrix-peaks-finder").Peak2D>[];
     signals: any[];
     zones: {
-        signals: NMRSignal2D[];
+        signals: NMRSignal2D<import("ml-matrix-peaks-finder").Peak2D>[];
         x: {
             from: number;
             to: number;
@@ -87,6 +88,7 @@ export declare function predict2D(molecule: Molecule, options?: Predict2DOptions
             from: number;
             to: number;
         };
+        id: string;
     }[];
     molecule: Molecule;
 }>;

package/lib/prediction/utils/predict2D.js

@@ -1,11 +1,13 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.predict2D = void 0;
+const uuid_1 = require("@lukeed/uuid");
 const ml_hclust_1 = require("ml-hclust");
 const ml_matrix_1 = require("ml-matrix");
 const openchemlib_utils_1 = require("openchemlib-utils");
 const getNuclei_1 = require("./getNuclei");
 const getPredictions_1 = require("./getPredictions");
+const setIDs_1 = require("../../peaks/util/setIDs");
 function checkFromTo(options) {
     if (!options.from || !options.to) {
         throw new Error('options from and to are mandatory');
@@ -70,8 +72,8 @@ 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: (0, uuid_1.v4)(), z: 100 };
+            let signal = { id: (0, uuid_1.v4)(), x: {}, y: {} };
             for (let axis in fromToDiaID) {
                 let diaID = fromToDiaID[axis].oclID;
                 peak[axis] = signalsByDiaID[axis][diaID].delta;
@@ -112,7 +114,7 @@ function splitSignals(joinedSignals) {
             }
         }
     }
-    return signals;
+    return (0, setIDs_1.setIDs)(signals);
 }
 function addSelftCorrelation(group, options) {
     const { paths = [], signalsByDiaID } = options;
@@ -160,6 +162,7 @@ function createZones(signals, options) {
             }
         }
         zones.push({
+            id: (0, uuid_1.v4)(),
             ...fromTo(signal, { joinDistance, from, to }),
             signals: signal,
         });

package/lib/prediction/utils/predict2D.js.map

@@ -1 +1 @@
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package/lib/ranges/markSolventSignal.js

@@ -1,16 +1,14 @@
 "use strict";
-var __importDefault = (this && this.__importDefault) || function (mod) {
-    return (mod && mod.__esModule) ? mod : { "default": mod };
-};
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.markSolventPeaks = void 0;
-const generateID_1 = __importDefault(require("../assignment/utils/generateID"));
+const uuid_1 = require("@lukeed/uuid");
 const checkIDs_1 = require("../assignment/utils/getAssignment/checkIDs");
 const peaksToRanges_1 = require("../peaks/peaksToRanges");
 const solventSuppression_1 = require("../peaks/solventSuppression");
+const clone_1 = require("../utilities/clone");
 function markSolventPeaks(input, solventSignals, options = {}) {
     const { frequency = 400 } = options;
-    const ranges = (0, checkIDs_1.addIDs)([...input]);
+    const ranges = (0, checkIDs_1.addIDs)((0, clone_1.cloneArray)(input));
     let peakList = [];
     for (const range of ranges) {
         const rangeID = range.id;
@@ -85,7 +83,7 @@ function adaptSignals(signals) {
     const newSignals = [];
     for (let signal of signals) {
         const signalResult = {
-            id: (0, generateID_1.default)(),
+            id: (0, uuid_1.v4)(),
             delta: signal.delta,
             kind: signal.kind || 'signal',
             multiplicity: signal.multiplicity,

package/lib/ranges/markSolventSignal.js.map

@@ -1 +1 @@
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+{"version":3,"file":"markSolventSignal.js","sourceRoot":"","sources":["../../src/ranges/markSolventSignal.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAGhD,yEAAoE;AAEpE,0DAAuD;AACvD,oEAAiE;AAGjE,8CAAgD;AAQhD,SAAgB,gBAAgB,CAC9B,KAAU,EACV,cAA6B,EAC7B,UAAe,EAAE;IAEjB,MAAM,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpC,MAAM,MAAM,GAAG,IAAA,iBAAM,EAAC,IAAA,kBAAU,EAAC,KAAK,CAAC,CAAsB,CAAC;IAE9D,IAAI,QAAQ,GAA4B,EAAE,CAAC;IAC3C,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,OAAO,GAAG,KAAK,CAAC,EAAE,CAAC;QACzB,KAAK,MAAM,MAAM,IAAI,KAAK,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,MAAM,QAAQ,GAAG,MAAM,CAAC,EAAE,CAAC;YAC3B,KAAK,IAAI,IAAI,IAAI,MAAM,CAAC,KAAK,IAAI,EAAE,EAAE;gBACnC,QAAQ,CAAC,IAAI,CAAC;oBACZ,GAAG,IAAI;oBACP,OAAO;oBACP,QAAQ;iBACT,CAAC,CAAC;aACJ;SACF;KACF;IAED,MAAM,KAAK,GAAG,IAAA,uCAAkB,EAAC,QAAQ,EAAE,cAAc,EAAE;QACzD,gBAAgB,EAAE,IAAI;KACvB,CAAC,CAAC;IAEH,MAAM,kBAAkB,GAAG,uBAAuB,CAAC,KAAK,CAAC,CAAC;IAC1D,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,CAAC,KAAK,CAAC,OAAO;YAAE,SAAS;QAC7B,KAAK,IAAI,MAAM,IAAI,KAAK,CAAC,OAAO,EAAE;YAChC,IAAI,CAAC,kBAAkB,CAAC,QAAQ,CAAC,MAAM,CAAC,EAAE,CAAC;gBAAE,SAAS;YACtD,MAAM,WAAW,GAAG,EAAE,CAAC;YACvB,MAAM,kBAAkB,GAAG,EAAE,CAAC;YAC9B,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;gBACtB,IAAI,IAAI,CAAC,QAAQ,KAAK,MAAM,CAAC,EAAE,EAAE;oBAC/B,MAAM,EAAE,QAAQ,EAAE,OAAO,EAAE,GAAG,OAAO,EAAE,GAAG,IAAI,CAAC;oBAC/C,IAAI,IAAI,CAAC,IAAI,KAAK,SAAS,EAAE;wBAC3B,kBAAkB,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;qBAClC;yBAAM;wBACL,WAAW,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;qBAC3B;iBACF;aACF;YACD,MAAM,UAAU,GACd,WAAW,CAAC,MAAM,GAAG,CAAC;gBACpB,CAAC,CAAC,IAAA,6BAAa,EAAC,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,EAAE,WAAW,EAAE;oBAC3C,YAAY,EAAE,MAAM;oBACpB,SAAS;iBACV,CAAC;gBACJ,CAAC,CAAC,EAAE,CAAC;YACT,kBAAkB,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YAC7C,MAAM,WAAW,GAAG,kBAAkB,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YAC5C,MAAM,YAAY,GAAG,kBAAkB,CAAC,kBAAkB,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YACzE,MAAM,iBAAiB,GAAG,IAAA,6BAAa,EACrC,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,EAChB,kBAAkB,EAClB;gBACE,YAAY,EAAE,MAAM;gBACpB,gBAAgB,EAAE,CAAC,YAAY,GAAG,WAAW,CAAC,GAAG,SAAS;gBAC1D,SAAS;aACV,CACF,CAAC;YAEF,KAAK,CAAC,OAAO,GAAG;gBACd,GAAG,YAAY,CAAC,UAAU,CAAC;gBAC3B,GAAG,YAAY,CAAC,iBAAiB,CAAC;gBAClC,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAAC,CAAC,UAAU,EAAE,EAAE,CAAC,UAAU,CAAC,EAAE,KAAK,MAAM,CAAC,EAAE,CAAC;aACrE,CAAC;SACH;KACF;IACD,OAAO,MAAa,CAAC;AACvB,CAAC;AAxED,4CAwEC;AAED,SAAS,uBAAuB,CAAC,YAAqC;IACpE,MAAM,cAAc,GAAG,IAAI,GAAG,EAAE,CAAC;IACjC,KAAK,IAAI,IAAI,IAAI,YAAY,EAAE;QAC7B,IAAI,IAAI,CAAC,IAAI,KAAK,SAAS;YAAE,SAAS;QACtC,cAAc,CAAC,GAAG,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;KACnC;IACD,OAAO,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;AACpC,CAAC;AAED,SAAS,YAAY,CAAC,OAAuB;IAC3C,MAAM,UAAU,GAAG,EAAE,CAAC;IACtB,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,MAAM,YAAY,GAAsB;YACtC,EAAE,EAAE,IAAA,SAAU,GAAE;YAChB,KAAK,EAAE,MAAM,CAAC,KAAK;YACnB,IAAI,EAAE,MAAM,CAAC,IAAI,IAAI,QAAQ;YAC7B,YAAY,EAAE,MAAM,CAAC,YAAY;YACjC,WAAW,EAAE,MAAM,CAAC,YAAY,CAAC,KAAK;SACvC,CAAC;QACF,YAAY,CAAC,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;YAC7C,MAAM,SAAS,GAAQ;gBACrB,CAAC,EAAE,IAAI,CAAC,SAAS;gBACjB,GAAG,IAAI;aACR,CAAC;YACF,OAAO,SAAS,CAAC,SAAS,CAAC;YAC3B,OAAO,SAAsB,CAAC;QAChC,CAAC,CAAC,CAAC;QACH,YAAY,CAAC,EAAE,GAAG,MAAM,CAAC,KAAK,IAAI,EAAE,CAAC;QACrC,UAAU,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;KAC/B;IACD,OAAO,UAAU,CAAC;AACpB,CAAC"}

package/lib/ranges/utils/joinRanges.js

@@ -1,12 +1,14 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.joinRanges = void 0;
+const uuid_1 = require("@lukeed/uuid");
 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 = (0, uuid_1.v4)();
             currentRange.to = Math.max(nextRange.to, currentRange.to);
             if (currentRange.signals && nextRange.signals) {
                 currentRange.signals = currentRange.signals.concat(nextRange.signals);

package/lib/ranges/utils/joinRanges.js.map

@@ -1 +1 @@
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+{"version":3,"file":"joinRanges.js","sourceRoot":"","sources":["../../../src/ranges/utils/joinRanges.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAIhD,SAAgB,UAAU,CAAC,MAAkB;IAC3C,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC;IAEvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,MAAM,YAAY,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QAC/B,MAAM,SAAS,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;QAEhC,IAAI,YAAY,CAAC,EAAE,GAAG,SAAS,CAAC,IAAI,EAAE;YACpC,YAAY,CAAC,EAAE,GAAG,IAAA,SAAU,GAAE,CAAC;YAC/B,YAAY,CAAC,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,SAAS,CAAC,EAAE,EAAE,YAAY,CAAC,EAAE,CAAC,CAAC;YAC1D,IAAI,YAAY,CAAC,OAAO,IAAI,SAAS,CAAC,OAAO,EAAE;gBAC7C,YAAY,CAAC,OAAO,GAAG,YAAY,CAAC,OAAO,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;aACvE;YACD,IAAI,YAAY,CAAC,WAAW,KAAK,SAAS,EAAE;gBAC1C,YAAY,CAAC,WAAW,IAAI,SAAS,CAAC,WAAW,IAAI,CAAC,CAAC;aACxD;YACD,MAAM,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;YACxB,CAAC,EAAE,CAAC;SACL;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AAtBD,gCAsBC"}

package/lib/signals/signalsJoin.js

@@ -4,6 +4,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
 };
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.signalsJoin = void 0;
+const uuid_1 = require("@lukeed/uuid");
 const ml_array_mean_1 = __importDefault(require("ml-array-mean"));
 const ml_array_sum_1 = __importDefault(require("ml-array-sum"));
 const signalJoinCouplings_1 = require("../signal/signalJoinCouplings");
@@ -64,6 +65,7 @@ function signalsJoin(signals, options = {}) {
             });
         }
         let signal = {
+            id: (0, uuid_1.v4)(),
             nbAtoms: (0, ml_array_sum_1.default)(group.map((item) => item.nbAtoms || 0)),
             delta: (0, ml_array_mean_1.default)(group.map((item) => item.delta)),
             diaIDs: group[0].diaIDs,

package/lib/signals/signalsJoin.js.map

@@ -1 +1 @@
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package/lib/signals/signalsToRanges.d.ts

@@ -1,3 +1,4 @@
+import type { MakeMandatory } from '../utilities/MakeMandatory';
 import type { NMRRange } from '../xy/NMRRange';
 import type { NMRSignal1D } from './NMRSignal1D';
 interface SignalsToRangesOptions {
@@ -12,5 +13,6 @@ interface SignalsToRangesOptions {
      */
     frequency?: number;
 }
-export declare function signalsToRanges(signals: NMRSignal1D[], options?: SignalsToRangesOptions): NMRRange[];
+declare type RangeFullfiled = MakeMandatory<NMRRange, 'integration' | 'signals' | 'id'>;
+export declare function signalsToRanges(signals: NMRSignal1D[], options?: SignalsToRangesOptions): RangeFullfiled[];
 export {};

package/lib/signals/signalsToRanges.js

@@ -1,6 +1,7 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.signalsToRanges = void 0;
+const uuid_1 = require("@lukeed/uuid");
 const rangeFromSignal_1 = require("../utilities/rangeFromSignal");
 function checkNbAtoms(signals) {
     for (let signal of signals) {
@@ -25,6 +26,7 @@ function signalsToRanges(signals, options = {}) {
     for (let signal of wrapped) {
         if (range.from === undefined || signal.from > range.to) {
             range = {
+                id: (0, uuid_1.v4)(),
                 from: signal.from,
                 to: signal.to,
                 integration: signal.original.nbAtoms,

package/lib/signals/signalsToRanges.js.map

@@ -1 +1 @@
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+{"version":3,"file":"signalsToRanges.js","sourceRoot":"","sources":["../../src/signals/signalsToRanges.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAGhD,kEAA+D;AA2B/D,SAAS,YAAY,CACnB,OAAsB;IAEtB,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;KAC9D;AACH,CAAC;AAED,SAAgB,eAAe,CAC7B,OAAsB,EACtB,UAAkC,EAAE;IAEpC,YAAY,CAAC,OAAO,CAAC,CAAC;IAEtB,MAAM,EAAE,SAAS,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IAEtD,IAAI,OAAO,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC;QACrC,QAAQ,EAAE,MAAM;KACjB,CAAC,CAAoB,CAAC;IAEvB,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,EAAE;QACzB,MAAM,MAAM,GAAG,IAAA,iCAAe,EAAC,MAAM,CAAC,QAAQ,EAAE,EAAE,SAAS,EAAE,SAAS,EAAE,CAAC,CAAC;QAC1E,MAAM,CAAC,IAAI,GAAG,MAAM,CAAC,IAAI,CAAC;QAC1B,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC;IACxB,CAAC,CAAC,CAAC;IAEH,OAAO,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC,OAAO,EAAE,OAAO,EAAE,EAAE,CAAC,OAAO,CAAC,IAAI,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAE1E,IAAI,MAAM,GAAG,EAAE,CAAC;IAChB,IAAI,KAAK,GAAG,EAAoB,CAAC;IACjC,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,IAAI,KAAK,CAAC,IAAI,KAAK,SAAS,IAAI,MAAM,CAAC,IAAI,GAAG,KAAK,CAAC,EAAE,EAAE;YACtD,KAAK,GAAG;gBACN,EAAE,EAAE,IAAA,SAAU,GAAE;gBAChB,IAAI,EAAE,MAAM,CAAC,IAAI;gBACjB,EAAE,EAAE,MAAM,CAAC,EAAE;gBACb,WAAW,EAAE,MAAM,CAAC,QAAQ,CAAC,OAAO;gBACpC,OAAO,EAAE,CAAC,MAAM,CAAC,QAAQ,CAAC;aAC3B,CAAC;YACF,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;SACpB;aAAM;YACL,KAAK,CAAC,WAAW,IAAI,MAAM,CAAC,QAAQ,CAAC,OAAO,CAAC;YAC7C,IAAI,MAAM,CAAC,EAAE,GAAG,KAAK,CAAC,EAAE;gBAAE,KAAK,CAAC,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC;YAC/C,KAAK,CAAC,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC;SACrC;KACF;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAvCD,0CAuCC"}

package/lib/signals/utils/jAnalyzer.d.ts

@@ -14,6 +14,7 @@ export declare type Peak1DIntern = Omit<NMRPeak1D, 'y' | 'shape'> & {
     intensity: number;
 };
 export interface SignalIntern {
+    id: string;
     delta: number;
     nbPeaks: number;
     startX: number;

package/lib/signals/utils/jAnalyzer.js.map

@@ -1 +1 @@
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package/lib/utilities/clone.d.ts

@@ -0,0 +1 @@
+export declare function cloneArray<T>(data: T[]): T[];

package/lib/utilities/clone.js

@@ -0,0 +1,9 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.cloneArray = void 0;
+const { stringify, parse } = JSON;
+function cloneArray(data) {
+    return parse(stringify(data));
+}
+exports.cloneArray = cloneArray;
+//# sourceMappingURL=clone.js.map

package/lib/utilities/clone.js.map

@@ -0,0 +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,SAAgB,UAAU,CAAI,IAAS;IACrC,OAAO,KAAK,CAAC,SAAS,CAAC,IAAI,CAAC,CAAQ,CAAC;AACvC,CAAC;AAFD,gCAEC"}

package/lib/utilities/hasProperty.d.ts

@@ -0,0 +1,3 @@
+export declare function hasProperty<T, K extends keyof T>(data: T, key: K): data is T & {
+    [P in K]-?: T[P];
+};

package/lib/utilities/hasProperty.js

@@ -0,0 +1,8 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.hasProperty = void 0;
+function hasProperty(data, key) {
+    return key in data;
+}
+exports.hasProperty = hasProperty;
+//# sourceMappingURL=hasProperty.js.map

package/lib/utilities/hasProperty.js.map

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

package/lib/xy/xyAutoPeaksPicking.d.ts

@@ -1,6 +1,7 @@
 import { DataXY } from 'cheminfo-types';
-import type { GSDOptions, OptimizePeaksOptions, JoinBroadPeaksOptions } from 'ml-gsd';
+import { GSDOptions, OptimizePeaksOptions, JoinBroadPeaksOptions } from 'ml-gsd';
 import { NMRPeak1D } from '..';
+import { MakeMandatory } from '../utilities/MakeMandatory';
 export interface GetPeakListOptions extends GSDOptions, OptimizePeaksOptions, JoinBroadPeaksOptions {
     /**
      * If it is true, the peaks parameters will be optimized.
@@ -41,4 +42,5 @@ export interface OptionsXYAutoPeaksPicking extends Partial<GetPeakListOptions> {
      */
     frequency: number;
 }
-export declare function xyAutoPeaksPicking(data: DataXY, options: OptionsXYAutoPeaksPicking): NMRPeak1D[];
+export declare type NMRPeak1DWithID = MakeMandatory<NMRPeak1D, 'id'>;
+export declare function xyAutoPeaksPicking(data: DataXY, options: OptionsXYAutoPeaksPicking): NMRPeak1DWithID[];

package/lib/xy/xyAutoPeaksPicking.js

@@ -65,21 +65,21 @@ function getPeakList(data, options) {
         smoothY,
         realTopDetection,
     });
-    if (broadWidth) {
-        peakList = (0, ml_gsd_1.joinBroadPeaks)(peakList, {
+    const newPeaks = broadWidth
+        ? (0, ml_gsd_1.joinBroadPeaks)(peakList, {
             broadRatio,
             broadWidth,
             shape,
             optimization,
-        });
-    }
+        }).map(toNMRPeak1DStructure)
+        : peakList.map(toNMRPeak1DStructure);
     return (0, convertWidthToHz_1.convertWidthToHz)(optimize
-        ? (0, ml_gsd_1.optimizePeaks)(data, peakList, {
+        ? (0, ml_gsd_1.optimizePeaks)(data, newPeaks, {
             shape,
             factorLimits,
             optimization,
-        })
-        : peakList, { frequency });
+        }).map(toNMRPeak1DStructure)
+        : newPeaks, { frequency });
 }
 function getCutOff(data, options) {
     const { noiseLevel, useSanPlot, thresholdFactor } = options;
@@ -95,4 +95,14 @@ function getCutOff(data, options) {
             : formatResult((0, ml_spectra_processing_1.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/xy/xyAutoPeaksPicking.js.map

@@ -1 +1 @@
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package/lib/xy/xyPeaksOptimization.d.ts

@@ -6,4 +6,6 @@ export interface XYPeaksOptimizationOptions extends OptimizePeaksOptions {
      */
     frequency: number;
 }
-export declare function xyPeaksOptimization(data: DataXY, peaks: PeakXYWidth[], options: XYPeaksOptimizationOptions): any;
+export declare function xyPeaksOptimization<T extends PeakXYWidth>(data: DataXY, peaks: T[], options: XYPeaksOptimizationOptions): (T extends {
+    id: string;
+} ? import("ml-gsd").GSDPeakOptimizedID : import("ml-gsd").GSDPeakOptimized)[];

package/lib/xy/xyPeaksOptimization.js.map

@@ -1 +1 @@
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+{"version":3,"file":"xyPeaksOptimization.js","sourceRoot":"","sources":["../../src/xy/xyPeaksOptimization.ts"],"names":[],"mappings":";;;AACA,mCAA6D;AAE7D,qEAAkE;AAClE,uEAAoE;AAQpE,SAAgB,mBAAmB,CACjC,IAAY,EACZ,KAAU,EACV,OAAmC;IAEnC,MAAM,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IAC9B,MAAM,QAAQ,GAAG,IAAA,qCAAiB,EAAC,KAAK,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;IACzD,MAAM,cAAc,GAAG,IAAA,sBAAa,EAAC,IAAI,EAAE,QAAQ,EAAE,OAAO,CAAC,CAAC;IAC9D,OAAO,IAAA,mCAAgB,EAAC,cAAc,EAAE;QACtC,SAAS;QACT,MAAM,EAAE,cAAc;KACvB,CAAC,CAAC;AACL,CAAC;AAZD,kDAYC"}

package/lib/xyz/NMRSignal2D.d.ts

@@ -7,13 +7,13 @@ export interface Signal2DProjection {
     atoms?: number[];
     diaIDs?: string[];
 }
-export interface NMRSignal2D {
+export interface NMRSignal2D<T extends Peak2D = Peak2D> {
     x: Signal2DProjection;
     y: Signal2DProjection;
     j?: {
         pathLength?: number | FromTo;
     };
     id?: string;
-    peaks?: Peak2D[];
+    peaks?: T[];
     kind?: string;
 }

package/lib/xyz/util/formatZone.d.ts

@@ -1,3 +1,2 @@
-import { NMRSignal2D } from '../NMRSignal2D';
-import { NMRZone } from '../NMRZone';
-export declare function formatZones(signals: NMRSignal2D[]): NMRZone[];
+import { NMRSignal2DWithID, NMRZoneWithID } from '../xyzAutoZonesPicking';
+export declare function formatZones(signals: NMRSignal2DWithID[]): NMRZoneWithID[];

package/lib/xyz/util/formatZone.js

@@ -1,6 +1,7 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.formatZones = void 0;
+const uuid_1 = require("@lukeed/uuid");
 function formatZones(signals) {
     let zones = [];
     for (const signal of signals) {
@@ -21,6 +22,7 @@ function formatZones(signals) {
             }
         }
         zones.push({
+            id: (0, uuid_1.v4)(),
             x: {
                 from: minMax1[0],
                 to: minMax1[1],

package/lib/xyz/util/formatZone.js.map

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