nmr-processing 6.0.0 → 6.0.4

package/lib/assignment/get1HAssignments.d.ts

@@ -1,8 +1,8 @@
 import { Molecule } from 'openchemlib';
 import { NMRRange } from '..';
 import { PredictProtonOptions } from '../prediction/predictProton';
-import { MakeMandatory } from '../types/MakeMandatory';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
+import { MakeMandatory } from '../utilities/MakeMandatory';
 import { RestrictionByCS } from './utils/buildAssignments';
 export declare type NMRSignal1DWithAtomsAndDiaIDs = MakeMandatory<NMRSignal1D, 'atoms' | 'diaIDs' | 'nbAtoms'>;
 export declare type NMRRangeWithIntegration = MakeMandatory<NMRRange, 'integration'>;

package/lib/{types → assignment}/nmrAssigment.d.ts

@@ -1,6 +1,6 @@
 import { Molecule } from 'openchemlib';
-import type { NMRRange } from './NMRRange';
-import type { NMRZone } from './NMRZone';
+import type { NMRRange } from '../xy/NMRRange';
+import type { NMRZone } from '../xyz/NMRZone';
 export interface NMRAssignmentType {
     /**
      * It has the number of each atoms in the chemical structure. e.g. { C: 6, H: 6 }

package/lib/assignment/nmrAssigment.js.map

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

package/lib/assignment/utils/createMapPossibleAssignments.d.ts

@@ -1,4 +1,4 @@
-import { MakeMandatory } from '../../types/MakeMandatory';
+import { MakeMandatory } from '../../utilities/MakeMandatory';
 import type { Targets } from '../get1HAssignments';
 import type { RestrictionByCS, Predictions1Dassignments } from './buildAssignments';
 declare type RestrictionByCSMandatory = MakeMandatory<RestrictionByCS, 'chemicalShiftRestriction' | 'tolerance' | 'useChemicalShiftScore'>;

package/lib/databases/DatabaseNMREntry.d.ts

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

package/lib/index.d.ts

@@ -24,12 +24,11 @@ export * from './xyz/xyzJResAnalyzer';
 export * from './databases/getDatabase';
 export * from './databases/carbonImpurities';
 export * from './databases/protonImpurities';
-export type { NMRSignal1D } from './types/NMRSignal1D';
-export type { NMRSignal2D } from './types/NMRSignal2D';
-export type { NMRRange } from './types/NMRRange';
-export type { NMRZone } from './types/NMRZone';
-export type { XYNumberArray } from './types/XYNumberArray';
-export type { NMRPeak1D } from './types/NMRPeak1D';
-export type { Prediction1D } from './types/prediction1D';
-export type { Jcoupling } from './types/jcoupling';
-export type { DataBaseLevelStructure, DataBaseStructure, } from './types/dataStructure';
+export type { NMRSignal1D } from './signals/NMRSignal1D';
+export type { NMRSignal2D } 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 { DataBaseLevelStructure, DataBaseStructure, } from './prediction/dataStructure';

package/lib/ml-matrix-convolution.d.ts

@@ -0,0 +1,8 @@
+declare module 'ml-matrix-convolution' {
+    interface ConvolutionOptions {
+        rows: number;
+        cols: number;
+    }
+    function fft(absoluteData: number[] | Float64Array, kernel: number[][] | Float64Array[], options: ConvolutionOptions): number[] | Float64Array;
+    function direct(absoluteData: number[] | Float64Array, kernel: number[][] | Float64Array[], options: ConvolutionOptions): number[] | Float64Array;
+}

package/lib/ml-matrix-convolution.js

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

package/lib/ml-matrix-convolution.js.map

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

package/lib/ml-simple-clustering.d.ts

@@ -0,0 +1,8 @@
+declare module 'ml-simple-clustering' {
+    export = simpleClustering;
+    function simpleClustering(dataMatrix: number[] | number[][], options?: OptionsSimpleClustering): number[][];
+}
+interface OptionsSimpleClustering {
+    threshold?: number;
+    out?: 'assignment' | 'indexes' | 'values';
+}

package/lib/ml-simple-clustering.js

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

package/lib/ml-simple-clustering.js.map

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

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

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

package/lib/peaks/peaksFilterImpurities.d.ts

@@ -1,5 +1,5 @@
 import { impurities } from '../constants/impurities';
-import type { NMRPeak1D } from '../types/NMRPeak1D';
+import type { NMRPeak1D } from './NMRPeak1D';
 declare type Solvent = keyof typeof impurities;
 export interface OptionsPeaksFilterImpurities {
     /**

package/lib/peaks/peaksFilterImpurities.js.map

@@ -1 +1 @@
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package/lib/peaks/peaksToRanges.d.ts

@@ -1,6 +1,6 @@
 import type { DataXY } from 'cheminfo-types';
-import type { NMRPeak1D } from '../types/NMRPeak1D';
-import type { NMRRange } from '../types/NMRRange';
+import type { NMRRange } from '../xy/NMRRange';
+import type { NMRPeak1D } from './NMRPeak1D';
 export interface OptionsPeaksToRanges {
     /**
      * Number of hydrogens or some number to normalize the integration data. If it's zero return the absolute integration value

package/lib/peaks/util/determineRealTop.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.determineRealTop = void 0;
-const ml_levenberg_marquardt_1 = __importDefault(require("ml-levenberg-marquardt"));
+const ml_levenberg_marquardt_1 = require("ml-levenberg-marquardt");
 const ml_peak_shape_generator_1 = require("ml-peak-shape-generator");
 const direction8X = [-1, -1, -1, 0, 0, 1, 1, 1];
 const direction8Y = [-1, 0, 1, -1, 1, -1, 0, 1];
@@ -96,7 +93,7 @@ function fitGaussian(data, options) {
     let initialValues = [newCol, newRow, z[newCol + newRow * 3], 0.2, 0.2];
     let gradientDifference = [1e-4, 1e-4, 1e-3, 1e-3, 1e-3];
     let func = paramGaussian2D(intervalX, intervalY, 3);
-    let pFit = (0, ml_levenberg_marquardt_1.default)({ x: xAxis, y: z }, func, {
+    let pFit = (0, ml_levenberg_marquardt_1.levenbergMarquardt)({ x: xAxis, y: z }, func, {
         damping: 1.5,
         maxIterations: 100,
         errorTolerance: 1e-8,

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

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

@@ -1,5 +1,5 @@
-import type { MakeMandatory } from '../../types/MakeMandatory';
-import type { NMRPeak1D } from '../../types/NMRPeak1D';
+import type { MakeMandatory } from '../../utilities/MakeMandatory';
+import type { NMRPeak1D } from '../NMRPeak1D';
 export interface JAxisKeys {
     [key: string]: string;
     jAxis: string;

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

@@ -1,2 +1,2 @@
-import type { NMRRange } from '../../types/NMRRange';
+import type { NMRRange } from '../../xy/NMRRange';
 export declare function joinRanges(ranges: NMRRange[]): NMRRange[];

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

@@ -1,4 +1,4 @@
 import type { Peak2D } from 'ml-matrix-peaks-finder';
-import type { NMRSignal2D } from '../../types/NMRSignal2D';
+import type { NMRSignal2D } from '../../xyz/NMRSignal2D';
 export declare function clean(peaks: Peak2D[], threshold: number): Peak2D[];
 export declare function enhanceSymmetry(signals: NMRSignal2D[]): any[];

package/lib/prediction/dataStructure.js.map

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

package/lib/prediction/predictAll.d.ts

@@ -1,7 +1,7 @@
 import type { Molecule } from 'openchemlib';
-import type { Prediction1D } from '../types/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 @@
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+{"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"}

package/lib/prediction/predictCOSY.d.ts

@@ -1,6 +1,6 @@
 import { Molecule } from 'openchemlib';
-import type { Prediction1D } from '../types/prediction1D';
 import { PredictProtonOptions } from './predictProton';
+import type { Prediction1D } from './prediction1D';
 import { Predictor } from './utils/predict2D';
 export interface PredictCOSYOptions {
     /**

package/lib/prediction/predictCOSY.js.map

@@ -1 +1 @@
-{"version":3,"file":"predictCOSY.js","sourceRoot":"","sources":["../../src/prediction/predictCOSY.ts"],"names":[],"mappings":";;;AAIA,mDAAsE;AACtE,iDAAyD;AA4CzD;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,WAAW,EACX,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,EAChC,cAAc,EACd,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,eAAe,GAAG,IAAI,GACvB,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,YAAY;QACZ,WAAW;QACX,eAAe;QACf,cAAc;KACf,CAAC,CAAC;AACL,CAAC;AAzBD,kCAyBC"}
+{"version":3,"file":"predictCOSY.js","sourceRoot":"","sources":["../../src/prediction/predictCOSY.ts"],"names":[],"mappings":";;;AAEA,mDAAsE;AAEtE,iDAAyD;AA4CzD;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,WAAW,EACX,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,EAChC,cAAc,EACd,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,eAAe,GAAG,IAAI,GACvB,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,YAAY;QACZ,WAAW;QACX,eAAe;QACf,cAAc;KACf,CAAC,CAAC;AACL,CAAC;AAzBD,kCAyBC"}

package/lib/prediction/predictCarbon.d.ts

@@ -1,6 +1,6 @@
 import type { Molecule } from 'openchemlib';
-import type { DataBaseStructure } from '../types/dataStructure';
-import type { Prediction1D } from '../types/prediction1D';
+import type { DataBaseStructure } from './dataStructure';
+import type { Prediction1D } from './prediction1D';
 export interface PredictCarbonOptions {
     /**
      * URL pointing to a database in json format

package/lib/prediction/predictCarbon.js.map

@@ -1 +1 @@
-{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAgC;AAGhC,gEAA6D;AAM7D,6DAA0D;AAC1D,iEAA8D;AAC9D,mEAAgE;AAChE,qDAA8D;AAE9D,MAAM,KAAK,GAAyC,EAAE,CAAC;AAEvD,KAAK,UAAU,MAAM,CACnB,GAAG,GAAG,oEAAoE;IAE1E,IAAI,KAAK,CAAC,GAAG,CAAC,EAAE;QACd,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC;KACnB;IACD,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,GAAG,CAAC,CAAC;IAClC,MAAM,QAAQ,GAAsB,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;IAC1D,KAAK,CAAC,GAAG,CAAC,GAAG,QAAQ,CAAC;IACtB,OAAO,QAAQ,CAAC;AAClB,CAAC;AA8BD,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;IACzD,IAAI,CAAC,MAAM,CAAC,MAAM;QAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;IAC3D,IAAI,CAAC,MAAM,CAAC,OAAO;QAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;AAC/D,CAAC;AACD;;;GAGG;AAEI,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,EAAE,GAAG,EAAE,QAAQ,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAE/C,IAAI,aAAa,EAAE;QACjB,OAAO,IAAA,iCAAe,EAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACrD;IAED,IAAI,CAAC,QAAQ;QAAE,QAAQ,GAAG,MAAM,MAAM,CAAC,GAAG,CAAC,CAAC;IAE5C,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;IAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC;IAErC,IAAI,EAAE,aAAa,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE3C,IAAI,aAAa,GAAG,QAAQ;QAAE,aAAa,GAAG,QAAQ,CAAC;IAEvD,MAAM,EAAE,aAAa,EAAE,YAAY,EAAE,OAAO,EAAE,GAAG,IAAA,uCAAkB,EACjE,QAAQ,EACR;QACE,aAAa;KACd,CACF,CAAC;IAEF,IAAI,WAAW,GAAG,IAAA,yBAAW,EAAC,YAAY,EAAE,QAAQ,EAAE;QACpD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO;QACP,OAAO,EAAE,KAAK;QACd,MAAM,EAAE,IAAA,qCAAiB,EAAC,aAAa,CAAC;QACxC,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AA5CD,sCA4CC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM,EAAE,MAAM;YACd,YAAY,EAAE,GAAG;YACjB,OAAO;YACP,SAAS;YACT,EAAE,EAAE,EAAE;SACP,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAqB,CAAC,CAAC;KACrC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,iBAAiB,CAAC,OAAsB;IAC/C,IAAI,aAAa,GAA8C,EAAE,CAAC;IAClE,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,IAAI,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC7B,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,EAAE;YACzB,aAAa,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,KAAK,CAC/B,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CACG,CAAC;SAC7B;aAAM;YACL,aAAa,CAAC,KAAK,CAAC,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC;YAC/C,aAAa,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;SAClD;KACF;IACD,OAAO,MAAM,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC;AACtC,CAAC"}
+{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAgC;AAIhC,gEAA6D;AAK7D,6DAA0D;AAC1D,iEAA8D;AAC9D,mEAAgE;AAChE,qDAA8D;AAE9D,MAAM,KAAK,GAAyC,EAAE,CAAC;AAEvD,KAAK,UAAU,MAAM,CACnB,GAAG,GAAG,oEAAoE;IAE1E,IAAI,KAAK,CAAC,GAAG,CAAC,EAAE;QACd,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC;KACnB;IACD,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,GAAG,CAAC,CAAC;IAClC,MAAM,QAAQ,GAAsB,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;IAC1D,KAAK,CAAC,GAAG,CAAC,GAAG,QAAQ,CAAC;IACtB,OAAO,QAAQ,CAAC;AAClB,CAAC;AA8BD,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;IACzD,IAAI,CAAC,MAAM,CAAC,MAAM;QAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;IAC3D,IAAI,CAAC,MAAM,CAAC,OAAO;QAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;AAC/D,CAAC;AACD;;;GAGG;AAEI,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,EAAE,GAAG,EAAE,QAAQ,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAE/C,IAAI,aAAa,EAAE;QACjB,OAAO,IAAA,iCAAe,EAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACrD;IAED,IAAI,CAAC,QAAQ;QAAE,QAAQ,GAAG,MAAM,MAAM,CAAC,GAAG,CAAC,CAAC;IAE5C,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;IAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC;IAErC,IAAI,EAAE,aAAa,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE3C,IAAI,aAAa,GAAG,QAAQ;QAAE,aAAa,GAAG,QAAQ,CAAC;IAEvD,MAAM,EAAE,aAAa,EAAE,YAAY,EAAE,OAAO,EAAE,GAAG,IAAA,uCAAkB,EACjE,QAAQ,EACR;QACE,aAAa;KACd,CACF,CAAC;IAEF,IAAI,WAAW,GAAG,IAAA,yBAAW,EAAC,YAAY,EAAE,QAAQ,EAAE;QACpD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO;QACP,OAAO,EAAE,KAAK;QACd,MAAM,EAAE,IAAA,qCAAiB,EAAC,aAAa,CAAC;QACxC,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AA5CD,sCA4CC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM,EAAE,MAAM;YACd,YAAY,EAAE,GAAG;YACjB,OAAO;YACP,SAAS;YACT,EAAE,EAAE,EAAE;SACP,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAqB,CAAC,CAAC;KACrC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,iBAAiB,CAAC,OAAsB;IAC/C,IAAI,aAAa,GAA8C,EAAE,CAAC;IAClE,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,IAAI,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC7B,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,EAAE;YACzB,aAAa,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,KAAK,CAC/B,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CACG,CAAC;SAC7B;aAAM;YACL,aAAa,CAAC,KAAK,CAAC,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC;YAC/C,aAAa,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;SAClD;KACF;IACD,OAAO,MAAM,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC;AACtC,CAAC"}

package/lib/prediction/predictHMBC.d.ts

@@ -1,7 +1,7 @@
 import { Molecule } from 'openchemlib';
-import type { Prediction1D } from '../types/prediction1D';
 import type { PredictCarbonOptions } from './predictCarbon';
 import type { PredictProtonOptions } from './predictProton';
+import type { Prediction1D } from './prediction1D';
 import type { Predictor } from './utils/predict2D';
 /**
  * Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms

package/lib/prediction/predictHMBC.js.map

@@ -1 +1 @@
-{"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":";;;AAIA,mDAAgD;AAEhD,mDAAgD;AAEhD,iDAA8C;AA+CvC,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,cAAc,EACd,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,WAAW;QACX,cAAc;QACd,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AAvBD,kCAuBC"}
+{"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":";;;AAEA,mDAAgD;AAEhD,mDAAgD;AAGhD,iDAA8C;AA+CvC,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,cAAc,EACd,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,WAAW;QACX,cAAc;QACd,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AAvBD,kCAuBC"}

package/lib/prediction/predictHSQC.d.ts

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

package/lib/prediction/predictHSQC.js.map

@@ -1 +1 @@
-{"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":";;;AAIA,mDAAsE;AACtE,mDAAsE;AACtE,iDAAyD;AAwCzD;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GACf,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,WAAW;QACX,cAAc;QACd,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AAvBD,kCAuBC"}
+{"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":";;;AAEA,mDAAsE;AACtE,mDAAsE;AAEtE,iDAAyD;AAwCzD;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GACf,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,WAAW;QACX,cAAc;QACd,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AAvBD,kCAuBC"}

package/lib/prediction/predictProton.d.ts

@@ -1,5 +1,5 @@
 import type { Molecule } from 'openchemlib';
-import type { Prediction1D } from '../types/prediction1D';
+import type { Prediction1D } from './prediction1D';
 /**
  * Makes a prediction using proton.
  * @returns {Promise<object>} - object with molfile, diaIDs, signals, joined signals by diaIDs and ranges.

package/lib/prediction/predictProton.js

@@ -24,7 +24,7 @@ async function predictProton(molecule, options = {}) {
         formData.append('molfile', molfile);
         const response = await (0, cross_fetch_1.default)('https://www.nmrdb.org/service/predictor', {
             method: 'POST',
-            //@ts-expect-error
+            // @ts-expect-error RequestInit type does not include FormData.
             body: formData,
         });
         result = await response.text();

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/getPredictions.d.ts

@@ -1,4 +1,4 @@
 import type { Molecule } from 'openchemlib';
-import type { Prediction1D } from '../../types/prediction1D';
+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/getPredictions.js

@@ -3,7 +3,7 @@ Object.defineProperty(exports, "__esModule", { value: true });
 exports.getPredictions = void 0;
 async function getPredictions(key, molecule, predictOptions, predictor, predictions) {
     let prediction;
-    if (predictions && predictions[key]) {
+    if (predictions === null || predictions === void 0 ? void 0 : predictions[key]) {
         prediction = predictions[key];
     }
     else if (predictor) {

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

@@ -1 +1 @@
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+{"version":3,"file":"getPredictions.js","sourceRoot":"","sources":["../../../src/prediction/utils/getPredictions.ts"],"names":[],"mappings":";;;AAMO,KAAK,UAAU,cAAc,CAClC,GAAW,EACX,QAAkB,EAClB,cAA8B,EAC9B,SAAsB,EACtB,WAAyB;IAEzB,IAAI,UAAoC,CAAC;IACzC,IAAI,WAAW,aAAX,WAAW,uBAAX,WAAW,CAAG,GAAG,CAAC,EAAE;QACtB,UAAU,GAAG,WAAW,CAAC,GAAG,CAAC,CAAC;KAC/B;SAAM,IAAI,SAAS,EAAE;QACpB,MAAM,aAAa,GAAG,SAAS,CAAC,GAAG,CAAC,CAAC;QACrC,UAAU,GAAG,aAAa;YACxB,CAAC,CAAC,MAAM,aAAa,CAAC,QAAQ,EAAE,cAAc,CAAC,GAAG,CAAC,CAAC;YACpD,CAAC,CAAC,SAAS,CAAC;KACf;IACD,OAAO,UAAU,CAAC;AACpB,CAAC;AAjBD,wCAiBC"}

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/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/rangesToACS.js

@@ -26,15 +26,14 @@ const globalOptions = {
 function rangesToACS(ranges, options = {}) {
     if (!options.nucleus)
         options.nucleus = '1H';
-    let nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
-    //@ts-expect-error
-    let defaultOptions = globalOptions[nucleus];
+    const nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
+    const defaultOptions = globalOptions[nucleus];
     options = Object.assign({}, defaultOptions, { ascending: false, format: 'IMJA' }, options);
     ranges = JSON.parse(JSON.stringify(ranges));
     if (options.ascending === true) {
         ranges.sort((a, b) => {
-            let fromA = Math.min(a.from, a.to);
-            let fromB = Math.min(b.from, b.to);
+            const fromA = Math.min(a.from, a.to);
+            const fromB = Math.min(b.from, b.to);
             return fromA - fromB;
         });
     }
@@ -48,8 +47,8 @@ function formatAcs(ranges, options) {
     let acs = spectroInformation(options);
     if (acs.length === 0)
         acs = 'δ ';
-    let acsRanges = [];
-    for (let range of ranges) {
+    const acsRanges = [];
+    for (const range of ranges) {
         if (uselessKind(range.kind, options.filter))
             continue;
         pushDelta(range, acsRanges, options);
@@ -62,7 +61,7 @@ function formatAcs(ranges, options) {
     }
 }
 function spectroInformation(options) {
-    let parenthesis = [];
+    const parenthesis = [];
     let strings = `${formatNucleus(options.nucleus)} NMR`;
     if (options.solvent) {
         parenthesis.push(formatMF(options.solvent));
@@ -81,7 +80,7 @@ function spectroInformation(options) {
 function pushDelta(range, acsRanges, options) {
     let strings = '';
     let parenthesis = [];
-    let fromTo = [range.from, range.to];
+    const fromTo = [range.from, range.to];
     if (range.signals) {
         range.signals = range.signals.filter((signal) => !uselessKind(signal.kind, options.filter));
     }

package/lib/ranges/rangesToACS.js.map

@@ -1 +1 @@
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+{"version":3,"file":"rangesToACS.js","sourceRoot":"","sources":["../../src/ranges/rangesToACS.ts"],"names":[],"mappings":";;;AAAA,uEAAoE;AACpE,mFAAgF;AAIhF,MAAM,aAAa,GAQf;IACF,CAAC,EAAE;QACD,OAAO,EAAE,IAAI;QACb,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;IACD,CAAC,EAAE;QACD,OAAO,EAAE,KAAK;QACd,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;IACD,CAAC,EAAE;QACD,OAAO,EAAE,KAAK;QACd,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;CACF,CAAC;AAmCF,SAAgB,WAAW,CACzB,MAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,CAAC,OAAO,CAAC,OAAO;QAAE,OAAO,CAAC,OAAO,GAAG,IAAI,CAAC;IAC7C,MAAM,OAAO,GAAG,OAAO,CAAC,OAAO,CAAC,WAAW,EAAE,CAAC,OAAO,CAAC,QAAQ,EAAE,EAAE,CAAC,CAAC;IACpE,MAAM,cAAc,GAAG,aAAa,CAAC,OAAO,CAAC,CAAC;IAC9C,OAAO,GAAG,MAAM,CAAC,MAAM,CACrB,EAAE,EACF,cAAc,EACd,EAAE,SAAS,EAAE,KAAK,EAAE,MAAM,EAAE,MAAM,EAAE,EACpC,OAAO,CACR,CAAC;IAEF,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CAAC,CAAC;IAC5C,IAAI,OAAO,CAAC,SAAS,KAAK,IAAI,EAAE;QAC9B,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;YACnB,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;YACrC,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;YACrC,OAAO,KAAK,GAAG,KAAK,CAAC;QACvB,CAAC,CAAC,CAAC;KACJ;IAED,IAAI,SAAS,GAAG,SAAS,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC;IAC3C,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC;QAAE,SAAS,IAAI,GAAG,CAAC;IAE3C,OAAO,SAAS,CAAC;AACnB,CAAC;AA3BD,kCA2BC;AAED,SAAS,SAAS,CAAC,MAAkB,EAAE,OAAY;IACjD,IAAI,GAAG,GAAG,kBAAkB,CAAC,OAAO,CAAC,CAAC;IACtC,IAAI,GAAG,CAAC,MAAM,KAAK,CAAC;QAAE,GAAG,GAAG,IAAI,CAAC;IACjC,MAAM,SAAS,GAAa,EAAE,CAAC;IAC/B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,IAAI,WAAW,CAAC,KAAK,CAAC,IAAI,EAAE,OAAO,CAAC,MAAM,CAAC;YAAE,SAAS;QACtD,SAAS,CAAC,KAAK,EAAE,SAAS,EAAE,OAAO,CAAC,CAAC;KACtC;IACD,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC,EAAE;QACxB,OAAO,GAAG,GAAG,SAAS,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACnC;SAAM;QACL,OAAO,EAAE,CAAC;KACX;AACH,CAAC;AAED,SAAS,kBAAkB,CAAC,OAAY;IACtC,MAAM,WAAW,GAAG,EAAE,CAAC;IACvB,IAAI,OAAO,GAAG,GAAG,aAAa,CAAC,OAAO,CAAC,OAAO,CAAC,MAAM,CAAC;IACtD,IAAI,OAAO,CAAC,OAAO,EAAE;QACnB,WAAW,CAAC,IAAI,CAAC,QAAQ,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC;KAC7C;IACD,IAAI,OAAO,CAAC,iBAAiB,EAAE;QAC7B,WAAW,CAAC,IAAI,CAAC,GAAG,CAAC,OAAO,CAAC,iBAAiB,GAAG,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;KACvE;IACD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC,EAAE;QAC1B,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,OAAO,CAAC;KAC/C;SAAM;QACL,OAAO,IAAI,MAAM,CAAC;KACnB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,SAAS,CAAC,KAAe,EAAE,SAAmB,EAAE,OAAY;IACnE,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,IAAI,WAAW,GAAQ,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,CAAC,KAAK,CAAC,IAAI,EAAE,KAAK,CAAC,EAAE,CAAC,CAAC;IAEtC,IAAI,KAAK,CAAC,OAAO,EAAE;QACjB,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAClC,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE,OAAO,CAAC,MAAM,CAAC,CACtD,CAAC;KACH;IAED,IAAI,KAAK,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;QAC7C,IAAI,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC;QAC5B,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;YACtB,IAAI,OAAO,CAAC,SAAS,KAAK,IAAI,EAAE;gBAC9B,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;oBACpB,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;gBAC3B,CAAC,CAAC,CAAC;aACJ;YACD,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;YAC3D,OAAO,IAAI,KAAK,WAAW,CAAC,KAAK,EAAE,OAAO,CAAC,EAAE,CAAC;YAC9C,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;gBAC1B,WAAW,GAAG,EAAE,CAAC;gBACjB,IAAI,MAAM,CAAC,KAAK,KAAK,SAAS,EAAE;oBAC9B,OAAO,GAAG,eAAe,CAAC,OAAO,CAAC,CAAC;oBACnC,OAAO,IAAI,MAAM,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;iBACzD;gBACD,MAAM,KAAK,GAAa;oBACtB,IAAI,EAAE,MAAM,CAAC,gBAAgB;oBAC7B,EAAE,EAAE,MAAM,CAAC,gBAAgB;iBAC5B,CAAC;gBACF,YAAY,CAAC,KAAK,EAAE,MAAM,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBAClD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;aACvE;YACD,OAAO,IAAI,GAAG,CAAC;SAChB;aAAM;YACL,WAAW,GAAG,EAAE,CAAC;YACjB,IAAI,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,KAAK,SAAS,EAAE;gBAClC,OAAO,IAAI,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;gBAC5D,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBACtD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;aACvE;iBAAM;gBACL,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;gBAC3D,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBACtD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,GAAG,CAAC;aAC5D;SACF;KACF;SAAM;QACL,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;QAC3D,MAAM,MAAM,GAAQ,EAAE,CAAC;QACvB,YAAY,CAAC,KAAK,EAAE,MAAM,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;QAClD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;YAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;KACvE;IACD,SAAS,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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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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

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 @@
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