nmr-processing 4.0.0 → 6.0.2

package/lib/prediction/predictProton.js.map

@@ -1 +1 @@
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package/lib/{types → prediction}/prediction1D.d.ts

@@ -1,6 +1,6 @@
 import type { Molecule } from 'openchemlib';
-import type { NMRRange } from "./NMRRange";
-import type { NMRSignal1D } from "./NMRSignal1D";
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
+import type { NMRRange } from '../xy/NMRRange';
 export interface Prediction1D {
     molfile: string;
     diaIDs: string[];

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/utils/fetchPrediction.d.ts

@@ -1,5 +1,5 @@
 import { Molecule } from 'openchemlib';
-import type { Prediction1D } from '../../types/prediction1D';
+import type { Prediction1D } from '../prediction1D';
 interface FetchPredictionOptions {
     webserviceURL: string;
 }

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

@@ -1,4 +1,4 @@
-/// <reference path="../../../src/types/openchemlib-utils/index..d.ts" />
+/// <reference path="../../../src/openchemlib.d.ts" />
 import type { Molecule } from 'openchemlib';
 import type { GroupDiastereotopicAtomIDs } from 'openchemlib-utils';
 export interface GroupDiaIDsWithHose extends GroupDiastereotopicAtomIDs {

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

@@ -1 +1 @@
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+{"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;AACA,yDAI2B;AAS3B,SAAgB,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,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,aAAa,GAAG,IAAA,mDAA+B,EAAC,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,IAAA,oDAAgC,EAC3C,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;AAxCD,gDAwCC"}

package/lib/prediction/utils/getNuclei.js

@@ -6,7 +6,7 @@ const nucleusMap = {
     c: '13C',
 };
 function getNuclei(input) {
-    return Object.values(input).map((e) => (nucleusMap[e.toLowerCase()]));
+    return Object.values(input).map((e) => nucleusMap[e.toLowerCase()]);
 }
 exports.getNuclei = getNuclei;
 //# sourceMappingURL=getNuclei.js.map

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

@@ -1 +1 @@
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+{"version":3,"file":"getNuclei.js","sourceRoot":"","sources":["../../../src/prediction/utils/getNuclei.ts"],"names":[],"mappings":";;;AAAA,MAAM,UAAU,GAA8B;IAC5C,CAAC,EAAE,IAAI;IACP,CAAC,EAAE,KAAK;CACT,CAAC;AAEF,SAAgB,SAAS,CAAC,KAAgC;IACxD,OAAO,MAAM,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,UAAU,CAAC,CAAC,CAAC,WAAW,EAAE,CAAC,CAAC,CAAC;AACtE,CAAC;AAFD,8BAEC"}

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

@@ -1,4 +1,4 @@
-import type { Molecule } from "openchemlib";
-import type { Prediction1D } from "../../types/prediction1D";
+import type { Molecule } from 'openchemlib';
+import type { Prediction1D } from '../prediction1D';
 import type { Predictions, PredictOptions, Predictors } from './predict2D';
 export declare function getPredictions(key: string, molecule: Molecule, predictOptions: PredictOptions, predictor?: Predictors, predictions?: Predictions): Promise<Prediction1D | undefined>;

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

@@ -1,8 +1,8 @@
 import { Molecule } from 'openchemlib';
-import type { NMRSignal2D } from '../../types/NMRSignal2D';
-import type { Prediction1D } from '../../types/prediction1D';
+import type { NMRSignal2D } from '../../xyz/NMRSignal2D';
 import type { PredictCarbon, PredictCarbonOptions } from '../predictCarbon';
 import type { PredictProton, PredictProtonOptions } from '../predictProton';
+import type { Prediction1D } from '../prediction1D';
 /**
  * Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
  * @returns {object} - object with molfile, diaIDs, 2D signals and zones.

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

@@ -1,4 +1,4 @@
-import type { DataBaseStructure } from '../../types/dataStructure';
+import type { DataBaseStructure } from '../dataStructure';
 import type { GroupedDiaIDsWithHose } from './getFilteredIDiaIDs';
 export interface Prediction {
     diaIDs: string[];

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

@@ -1 +1 @@
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package/lib/ranges/rangesToACS.d.ts

@@ -1,4 +1,4 @@
-import type { NMRRange } from '../types/NMRRange';
+import type { NMRRange } from '../xy/NMRRange';
 export interface RangesToACSOptions {
     /**
      * nucleus

package/lib/ranges/rangesToXY.d.ts

@@ -1,5 +1,5 @@
 import type { Shape1D } from 'ml-peak-shape-generator';
-import type { NMRRange } from '../types/NMRRange';
+import type { NMRRange } from '../xy/NMRRange';
 export interface RangeToXYOptions {
     /**
      * frequency observed

package/lib/ranges/rangesToXY.js.map

@@ -1 +1 @@
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+{"version":3,"file":"rangesToXY.js","sourceRoot":"","sources":["../../src/ranges/rangesToXY.ts"],"names":[],"mappings":";;;;;;AACA,wFAA2D;AAE3D,2DAAuD;AAGvD,gEAA6D;AAsC7D,SAAS,eAAe,CACtB,MAAkB;IAElB,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,CAAC,KAAK,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,uBAAuB,CAAC,CAAC;KAC9D;AACH,CAAC;AACD,SAAgB,UAAU,CAAC,MAAkB,EAAE,UAAe,EAAE;IAC9D,eAAe,CAAC,MAAM,CAAC,CAAC;IACxB,IAAI,EACF,SAAS,GAAG,GAAG,EACf,SAAS,GAAG,CAAC,EACb,IAAI,GAAG,CAAC,EACR,EAAE,GAAG,EAAE,EACP,QAAQ,GAAG,EAAE,GAAG,IAAI,EACpB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,GAC7B,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,CAAC,CAAc,EAAE,CAAc,EAAE,EAAE;QACrD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;SACd;IACH,CAAC,CAAC;IAEF,MAAM,eAAe,GAAG;QACtB,IAAI;QACJ,EAAE;QACF,QAAQ;QACR,KAAK;QACL,SAAS;QACT,SAAS;KACV,CAAC;IAEF,IAAI,QAAQ,GAAgB,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IACvD,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,EAAE,WAAW,EAAE,OAAO,GAAG,EAAE,EAAE,GAAG,KAAK,CAAC;QAC5C,MAAM,EAAE,YAAY,EAAE,eAAe,GAAG,EAAE,EAAE,GAAG,KAAK,CAAC;QACrD,IAAI,eAAe,KAAK,GAAG,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;YACjD,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,KAAK,CAAC;YAC3B,OAAO,CAAC,IAAI,CAAC;gBACX,KAAK,EAAE,CAAC,IAAI,GAAG,EAAE,CAAC,GAAG,CAAC;gBACtB,YAAY,EAAE,GAAG;aAClB,CAAC,CAAC;SACJ;QACD,IAAI,aAAa,GAAgB,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;QAC5D,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;YAC5B,MAAM,EAAE,YAAY,EAAE,GAAG,MAAM,CAAC;YAChC,IAAI,cAAc,GAChB,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,MAAM;gBACrE,CAAC,CAAC,4BAA4B,CAAC,CAAC,MAAM,CAAC,EAAE,eAAe,CAAC,CAAC,CAAC;gBAC3D,CAAC,CAAC,IAAA,iCAAe,EAAC,CAAC,MAAM,CAAC,EAAE,eAAe,CAAC,CAAC,CAAC,CAAC;YACnD,iBAAiB,CAAC,cAAc,EAAE,CAAC,MAAM,CAAC,CAAC,CAAC;YAC5C,WAAW,CAAC,aAAa,EAAE,cAAc,CAAC,CAAC;SAC5C;QACD,IAAI,KAAK,CAAC,WAAW,EAAE;YACrB,iBAAiB,CAAC,aAAa,EAAE,OAAO,EAAE,EAAE,WAAW,EAAE,CAAC,CAAC;SAC5D;QACD,WAAW,CAAC,QAAQ,EAAE,aAAa,CAAC,CAAC;KACtC;IAED,OAAO;QACL,CAAC,EAAE,IAAA,kCAAmB,EAAC,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,CAAC;QACpD,CAAC,EAAE,QAAQ;KACZ,CAAC;AACJ,CAAC;AAzDD,gCAyDC;AAED,SAAS,4BAA4B,CACnC,OAAsB,EACtB,UAAe,EAAE;IAEjB,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IACzC,MAAM,iBAAiB,GAAG,IAAI,sCAAiB,CAAC,OAAO,CAAC,CAAC;IAEzD,MAAM,UAAU,GAAG,CAAC,SAAS,GAAG,CAAC,CAAC,GAAG,SAAS,CAAC;IAC/C,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,MAAM,EAAE,YAAY,EAAE,KAAK,EAAE,WAAW,GAAG,CAAC,EAAE,GAAG,MAAM,CAAC;QACxD,IAAI,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,MAAM,EAAE;YACnD,iBAAiB,CAAC,OAAO,CAAC;gBACxB,CAAC,EAAE,KAAK;gBACR,CAAC,EAAE,WAAW;gBACd,KAAK,EAAE,UAAU;aAClB,CAAC,CAAC;SACJ;aAAM;YACL,MAAM,KAAK,GAAG,gBAAgB,CAAC,KAAK,EAAE;gBACpC,SAAS;gBACT,SAAS;aACV,CAAC,CAAC;YACH,iBAAiB,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC;SACnC;KACF;IACD,OAAO,iBAAiB,CAAC,WAAW,EAAE,CAAC;AACzC,CAAC;AAED,SAAS,gBAAgB,CAAC,KAAa,EAAE,OAAY;IACnD,MAAM,EACJ,SAAS,EACT,SAAS,EACT,WAAW,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,GAC1C,GAAG,OAAO,CAAC;IAEZ,MAAM,YAAY,GAAG,SAAS,GAAG,SAAS,CAAC;IAC3C,MAAM,iBAAiB,GAAG,YAAY,GAAG,GAAG,CAAC;IAE7C,MAAM,KAAK,GAAG,EAAE,CAAC;IACjB,MAAM,iBAAiB,GACrB,KAAK,GAAG,CAAC,iBAAiB,GAAG,WAAW,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC;IACvD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,WAAW,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC3C,KAAK,CAAC,IAAI,CAAC;YACT,CAAC,EAAE,iBAAiB,GAAG,iBAAiB,GAAG,CAAC;YAC5C,CAAC,EAAE,WAAW,CAAC,CAAC,CAAC;YACjB,KAAK,EAAE,YAAY;SACpB,CAAC,CAAC;KACJ;IAED,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,iBAAiB,CACxB,QAAqB,EACrB,OAAsB,EACtB,UAAe,EAAE;IAEjB,MAAM,EACJ,WAAW,GAAG,OAAO,CAAC,MAAM,CAAC,CAAC,GAAG,EAAE,MAAM,EAAE,EAAE;QAC3C,MAAM,EAAE,WAAW,GAAG,CAAC,EAAE,GAAG,MAAM,CAAC;QACnC,OAAO,GAAG,GAAG,WAAW,CAAC;IAC3B,CAAC,EAAE,CAAC,CAAC,GACN,GAAG,OAAO,CAAC;IACZ,MAAM,GAAG,GAAI,QAAyB,CAAC,MAAM,CAC3C,CAAC,GAAW,EAAE,OAAe,EAAE,EAAE,CAAC,GAAG,GAAG,OAAO,EAC/C,CAAC,CACF,CAAC;IAEF,IAAI,GAAG,KAAK,CAAC,EAAE;QACb,MAAM,KAAK,GAAG,CAAC,WAAW,GAAG,GAAG,CAAC,GAAG,GAAG,CAAC;QACxC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACxC,QAAQ,CAAC,CAAC,CAAC,IAAI,KAAK,CAAC;SACtB;KACF;AACH,CAAC"}

package/lib/signal/signalJoinCouplings.d.ts

@@ -1,4 +1,4 @@
-import type { NMRSignal1D } from '../types/NMRSignal1D';
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
 export interface SignalJoinCouplingsOptions {
     /**
      * tolerance to merge the couplings
@@ -14,6 +14,6 @@ export interface SignalJoinCouplingsOptions {
 /**
  * Join couplings smaller than a define tolerance.
  * The resulting coupling should be an average of the existing one.
- * If distance is specified and is not always the same this property will be removed.
+ * If pathLength is specified and is not always the same this property will be removed.
  */
 export declare function signalJoinCouplings(signal: NMRSignal1D, options?: SignalJoinCouplingsOptions): NMRSignal1D;

package/lib/signal/signalJoinCouplings.js

@@ -17,7 +17,7 @@ const takeCareDiaIDs = (a, b, tolerance) => localeCompareJcouplingKeys(a, b) ===
 /**
  * Join couplings smaller than a define tolerance.
  * The resulting coupling should be an average of the existing one.
- * If distance is specified and is not always the same this property will be removed.
+ * If pathLength is specified and is not always the same this property will be removed.
  */
 function signalJoinCouplings(signal, options = {}) {
     const { tolerance = 0.05, ignoreDiaIDs = false } = options;
@@ -62,7 +62,7 @@ function groupJCouplings(signal, comparator, tolerance) {
             .filter((group) => group.diaIDs)
             .map((group) => group.diaIDs)
             .flat());
-        let distances = distinctValues(group.map((group) => group.distance));
+        let distances = distinctValues(group.map((group) => group.pathLength));
         let multiplicity = (0, joinPatterns_1.joinPatterns)(group
             .filter((group) => group.multiplicity)
             .map((group) => group.multiplicity));
@@ -73,7 +73,7 @@ function groupJCouplings(signal, comparator, tolerance) {
         if (diaIDs.length === 1)
             newJ.diaIDs = diaIDs;
         if (distances.length === 1 && distances[0])
-            newJ.distance = distances[0];
+            newJ.pathLength = distances[0];
         if (assignment.length > 0)
             newJ.assignment = assignment;
         if (atoms.length > 0)

package/lib/signal/signalJoinCouplings.js.map

@@ -1 +1 @@
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package/lib/signal/signalMultiplicityPattern.d.ts

@@ -1,4 +1,4 @@
-import type { NMRSignal1D } from '../types/NMRSignal1D';
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
 /**
  * Return
  * @param {*} signal

package/lib/{types → signals}/NMRSignal1D.d.ts

@@ -1,4 +1,4 @@
-import type { NMRPeak1D } from './NMRPeak1D';
+import type { NMRPeak1D } from '../peaks/NMRPeak1D';
 import type { Jcoupling } from './jcoupling';
 export interface NMRSignal1D {
     delta: number;

package/lib/{types → signals}/NMRSignal1D.js.map

@@ -1 +1 @@
-{"version":3,"file":"NMRSignal1D.js","sourceRoot":"","sources":["../../src/types/NMRSignal1D.ts"],"names":[],"mappings":""}
+{"version":3,"file":"NMRSignal1D.js","sourceRoot":"","sources":["../../src/signals/NMRSignal1D.ts"],"names":[],"mappings":""}

package/lib/signals/hackSignalsToXY.d.ts

@@ -1,4 +1,4 @@
-import type { NMRSignal1D } from '../types/NMRSignal1D';
+import type { NMRSignal1D } from './NMRSignal1D';
 import { OptionsSignalsToXY } from './signalsToXY';
 /**
  * Create the xy object from an array of 1D signals.

package/lib/{types → signals}/jcoupling.d.ts

@@ -4,5 +4,5 @@ export interface Jcoupling {
     assignment?: string | string[];
     diaIDs?: string[];
     multiplicity?: string;
-    distance?: number;
+    pathLength?: number;
 }

package/lib/{types → signals}/jcoupling.js.map

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

package/lib/signals/signals2DToZ.d.ts

@@ -1,5 +1,5 @@
 import type { XYNumber } from 'spectrum-generator';
-import type { NMRSignal2D } from '../types/NMRSignal2D';
+import type { NMRSignal2D } from '../xyz/NMRSignal2D';
 interface Signals2DToZOptions {
     /**
      * lower limit in the spectrum, if it is a number the value will be defined for both axes

package/lib/signals/signalsJoin.d.ts

@@ -1,7 +1,7 @@
 import type { SignalJoinCouplingsOptions } from '../signal/signalJoinCouplings';
-import type { MakeMandatory } from '../types/MakeMandatory';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
-import type { Jcoupling } from '../types/jcoupling';
+import type { MakeMandatory } from '../utilities/MakeMandatory';
+import type { NMRSignal1D } from './NMRSignal1D';
+import type { Jcoupling } from './jcoupling';
 export interface SignalsJoinOptions {
     /**
      * options for signalJoinCouplings
@@ -9,7 +9,7 @@ export interface SignalsJoinOptions {
      */
     joinCouplings?: SignalJoinCouplingsOptions;
 }
-declare type JcouplingFromPrediction = MakeMandatory<Jcoupling, 'multiplicity' | 'diaIDs' | 'distance'>;
+declare type JcouplingFromPrediction = MakeMandatory<Jcoupling, 'multiplicity' | 'diaIDs' | 'pathLength'>;
 declare type Signal1DWidthDiaID = MakeMandatory<NMRSignal1D, 'diaIDs'>;
 declare type Signal1DWidthJsAndDiaID = Omit<Signal1DWidthDiaID, 'js'> & {
     js: JcouplingFromPrediction[];

package/lib/signals/signalsJoin.js

@@ -9,8 +9,8 @@ const ml_array_sum_1 = __importDefault(require("ml-array-sum"));
 const signalJoinCouplings_1 = require("../signal/signalJoinCouplings");
 const localeCompare = (a, b) => a.localeCompare(b);
 const localeCompareJcouplingKeys = (a, b) => {
-    const aa = `${a.diaIDs.join(' ')}${a.distance}`;
-    const bb = `${b.diaIDs.join(' ')}${b.distance}`;
+    const aa = `${a.diaIDs.join(' ')}${a.pathLength}`;
+    const bb = `${b.diaIDs.join(' ')}${b.pathLength}`;
     return localeCompare(aa, bb);
 };
 function checkForMandatory(signals) {
@@ -22,8 +22,8 @@ function checkForMandatory(signals) {
         for (const jcoupling of signal.js) {
             if (!jcoupling.diaIDs)
                 throw new Error('there is not diaIDs');
-            if (!jcoupling.distance)
-                throw new Error('there is not distance');
+            if (!jcoupling.pathLength)
+                throw new Error('there is not pathLength');
         }
     }
 }
@@ -41,7 +41,7 @@ function signalsJoin(signals, options = {}) {
         signal.js = signal.js.sort(localeCompareJcouplingKeys);
         const keyDiaIDs = signal.diaIDs.join(' ');
         let id = `${keyDiaIDs} ${signal.js
-            .map((j) => `${j.diaIDs.join(' ')} ${j.distance}`)
+            .map((j) => `${j.diaIDs.join(' ')} ${j.pathLength}`)
             .sort(localeCompare)
             .join(' ')}`;
         if (!groupedSignals[id]) {
@@ -52,13 +52,13 @@ function signalsJoin(signals, options = {}) {
     // for each group we need to combine assignments and average couplings
     let newSignals = [];
     Object.values(groupedSignals).forEach((group) => {
-        // joining couplings only if diaID and distance are equal
+        // joining couplings only if diaID and pathLength are equal
         let js = [];
         for (let i = 0; i < group[0].js.length; i++) {
             const coupling = group[0].js[i];
             js.push({
                 diaIDs: coupling.diaIDs,
-                distance: coupling.distance,
+                pathLength: coupling.pathLength,
                 multiplicity: coupling.multiplicity,
                 coupling: (0, ml_array_mean_1.default)(group.map((item) => item.js[i].coupling)),
             });

package/lib/signals/signalsJoin.js.map

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

@@ -1,5 +1,5 @@
-import type { NMRRange } from '../types/NMRRange';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
+import type { NMRRange } from '../xy/NMRRange';
+import type { NMRSignal1D } from './NMRSignal1D';
 interface SignalsToRangesOptions {
     /**
      * minimal artificial width of a signal in ppm

package/lib/signals/signalsToRanges.js.map

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

@@ -1,5 +1,5 @@
 import type { Shape1D } from 'ml-peak-shape-generator';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
+import type { NMRSignal1D } from './NMRSignal1D';
 export interface OptionsSignalsToXY {
     frequency?: number;
     /**

package/lib/signals/simulation/signalsToSpinSystem.d.ts

@@ -1,3 +1,3 @@
-import type { NMRSignal1D } from '../../types/NMRSignal1D';
-import type { SpinSystem } from '../../types/spinSystem';
+import type { NMRSignal1D } from '../NMRSignal1D';
+import type { SpinSystem } from '../spinSystem';
 export declare function signalsToSpinSystem(signals: NMRSignal1D[]): SpinSystem;

package/lib/signals/simulation/simulate1D.d.ts

@@ -1,6 +1,6 @@
 import { DataXY } from 'cheminfo-types';
 import type { Shape1D } from 'ml-peak-shape-generator';
-import type { SpinSystem } from '../../types/spinSystem';
+import type { SpinSystem } from '../spinSystem';
 interface Simulate1DOptions {
     /**
      * The linewidth of the output spectrum, expresed in Hz.

package/lib/signals/simulation/splitSpinSystem.d.ts

@@ -1,4 +1,4 @@
-import type { SpinSystem } from '../../types/spinSystem';
+import type { SpinSystem } from '../spinSystem';
 export interface SplitSpinSystemOptions {
     /**
      * @default 400

package/lib/signals/simulation/splitSpinSystem.js.map

@@ -1 +1 @@
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package/lib/{types → signals}/spinSystem.js.map

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

package/lib/utilities/MakeMandatory.js.map

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

package/lib/utilities/joinPatterns.js.map

@@ -1 +1 @@
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+{"version":3,"file":"joinPatterns.js","sourceRoot":"","sources":["../../src/utilities/joinPatterns.ts"],"names":[],"mappings":";;;AAAA,oEAAiE;AACjE,gEAA6D;AAE7D,SAAgB,YAAY,CAAC,QAAkB;IAC7C,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,CAAC,CAAC,GAAG,EAAE,OAAO,EAAE,EAAE;QAC3C,IAAI,KAAK,CAAC,+BAAc,CAAC,OAAO,CAAC,CAAC,EAAE;YAClC,MAAM,IAAI,KAAK,CACb,WAAW,OAAO,cAAc,MAAM,CAAC,IAAI,CAAC,+BAAc,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CACxE,CAAC;SACH;QACD,OAAO,GAAG,GAAG,+BAAc,CAAC,OAAO,CAAC,CAAC;IACvC,CAAC,EAAE,CAAC,CAAC,CAAC;IAEN,IAAI,CAAC,mCAAgB,CAAC,GAAG,CAAC,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,OAAO,mCAAgB,CAAC,GAAG,CAAC,CAAC;AAC/B,CAAC;AAfD,oCAeC"}

package/lib/utilities/rangeFromSignal.d.ts

@@ -1,4 +1,4 @@
-import type { NMRSignal1D } from '../types/NMRSignal1D';
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
 export interface RangeFromSignalOptions {
     /**
      * nucleus

package/lib/utilities/resurrect.d.ts

@@ -1,4 +1,4 @@
-import type { NMRRange } from '../types/NMRRange';
+import type { NMRRange } from '../xy/NMRRange';
 export interface DataResurrect {
     experiment: {
         solvent?: string;

package/lib/utilities/resurrectRange.d.ts

@@ -1,2 +1,2 @@
-import type { NMRRange } from '../types/NMRRange';
+import type { NMRRange } from '../xy/NMRRange';
 export declare function resurrectRange(part: string, options?: any): NMRRange | undefined;

package/lib/{types → xy}/NMRRange.d.ts

@@ -1,4 +1,4 @@
-import type { NMRSignal1D } from './NMRSignal1D';
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
 export interface NMRRange {
     from: number;
     to: number;

package/lib/{types → xy}/NMRRange.js.map

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

package/lib/xy/xyAutoPeaksPicking.d.ts

@@ -1,6 +1,6 @@
 import { DataXY } from 'cheminfo-types';
-import type { Peak1D, IGSDOptions, IOptimizePeaksOptions, IJoinBroadPeaksOptions } from 'ml-gsd';
-export interface IGetPeakListOptions extends IGSDOptions, IOptimizePeaksOptions, IJoinBroadPeaksOptions {
+import type { Peak1D, GSDOptions, OptimizePeaksOptions, JoinBroadPeaksOptions } from 'ml-gsd';
+export interface IGetPeakListOptions extends GSDOptions, OptimizePeaksOptions, JoinBroadPeaksOptions {
     /**
      * If it is true, the peaks parameters will be optimized.
      * @default false

package/lib/xy/xyAutoRangesPicking.d.ts

@@ -1,6 +1,6 @@
+import type { DataXY } from 'cheminfo-types';
 import type { OptionsPeaksFilterImpurities } from '../peaks/peaksFilterImpurities';
 import { OptionsPeaksToRanges } from '../peaks/peaksToRanges';
-import type { XYNumberArray } from '../types/XYNumberArray';
 import type { OptionsXYAutoPeaksPicking } from './xyAutoPeaksPicking';
 interface OptionsXYAutoRangesPicking {
     peakPicking?: OptionsXYAutoPeaksPicking;
@@ -10,5 +10,5 @@ interface OptionsXYAutoRangesPicking {
 /**
  * Detect peaks, optimize parameters and compile multiplicity if required.
  */
-export declare function xyAutoRangesPicking(data: XYNumberArray, options?: OptionsXYAutoRangesPicking): import("..").NMRRange[];
+export declare function xyAutoRangesPicking(data: DataXY, options?: OptionsXYAutoRangesPicking): import("./NMRRange").NMRRange[];
 export {};

package/lib/xy/xyAutoRangesPicking.js.map

@@ -1 +1 @@
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+{"version":3,"file":"xyAutoRangesPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoRangesPicking.ts"],"names":[],"mappings":";;;AAEA,0EAAuE;AAEvE,0DAA6E;AAE7E,6DAA0D;AAS1D;;GAEG;AACH,SAAgB,mBAAmB,CACjC,IAAY,EACZ,UAAsC,EAAE;IAExC,IAAI,KAAK,GAAG,IAAA,uCAAkB,EAAC,IAAI,EAAE,OAAO,CAAC,WAAW,CAAC,CAAC;IAC1D,KAAK,GAAG,IAAA,6CAAqB,EAAC,KAAK,EAAE,OAAO,CAAC,UAAU,CAAC,CAAC;IACzD,OAAO,IAAA,6BAAa,EAAC,IAAI,EAAE,KAAK,EAAE,OAAO,CAAC,MAAM,CAAC,CAAC;AACpD,CAAC;AAPD,kDAOC"}

package/lib/{types → xyz}/NMRSignal2D.d.ts

@@ -1,20 +1,19 @@
-import type { MPFPeak } from './MPFPeak';
+import type { FromTo } from 'cheminfo-types';
+import type { Peak2D } from 'ml-matrix-peaks-finder';
 export interface Signal2DAxisData {
     nucleus?: string;
     delta: number;
     resolution?: number;
     atoms?: number[];
     diaIDs?: string[];
-    fromTo?: {
-        from: number;
-        to: number;
-    };
 }
 export interface NMRSignal2D {
     x: Signal2DAxisData;
     y: Signal2DAxisData;
+    j?: {
+        pathLength?: number | FromTo;
+    };
     id?: string;
-    peaks?: MPFPeak[];
+    peaks?: Peak2D[];
     kind?: string;
-    _highlight?: (number | string)[];
 }

package/lib/{types → xyz}/NMRSignal2D.js.map

@@ -1 +1 @@
-{"version":3,"file":"NMRSignal2D.js","sourceRoot":"","sources":["../../src/types/NMRSignal2D.ts"],"names":[],"mappings":""}
+{"version":3,"file":"NMRSignal2D.js","sourceRoot":"","sources":["../../src/xyz/NMRSignal2D.ts"],"names":[],"mappings":""}

package/lib/xyz/NMRZone.d.ts

@@ -0,0 +1,8 @@
+import type { FromTo } from 'cheminfo-types';
+import type { NMRSignal2D } from './NMRSignal2D';
+export interface NMRZone {
+    x: FromTo;
+    y: FromTo;
+    id?: string;
+    signals: NMRSignal2D[];
+}

package/lib/{types → xyz}/NMRZone.js.map

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