nmr-processing 3.4.1 → 6.0.1

package/src/assignment/utils/buildAssignments.ts

@@ -1,9 +1,6 @@
 import treeSet from 'ml-tree-set';
 
-import {
-  Targets,
-  NMRSignal1DWithAtomsAndDiaIDs,
-} from '../get1HAssignments';
+import { Targets, NMRSignal1DWithAtomsAndDiaIDs } from '../get1HAssignments';
 
 import { createMapPossibleAssignments } from './createMapPossibleAssignments';
 import { exploreTreeRec } from './exploreTreeRec';

package/src/assignment/utils/createMapPossibleAssignments.ts

@@ -1,7 +1,10 @@
-import { MakeMandatory } from '../../types/MakeMandatory';
+import { MakeMandatory } from '../../utilities/MakeMandatory';
 import type { Targets } from '../get1HAssignments';
 
-import type { RestrictionByCS, Predictions1Dassignments } from './buildAssignments';
+import type {
+  RestrictionByCS,
+  Predictions1Dassignments,
+} from './buildAssignments';
 
 type RestrictionByCSMandatory = MakeMandatory<
   RestrictionByCS,

package/src/constants/couplingValues.ts

@@ -1,4 +1,4 @@
-export const couplingValues: {[key: string]: number} = {
+export const couplingValues: { [key: string]: number } = {
   s: 0,
   d: 1,
   t: 2,

package/src/databases/DatabaseNMREntry.ts

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

package/src/index.ts

@@ -27,22 +27,21 @@ export * from './utilities/rangeFromSignal';
 export * from './xy/xyAutoPeaksPicking';
 export * from './xy/xyAutoRangesPicking';
 
-export * from './xyz/xyzAutoPeaksPicking';
+export * from './xyz/xyzAutoZonesPicking';
 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 { 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 './types/dataStructure';
+} from './prediction/dataStructure';

package/src/{types/ml-matrix-peaks-finder/index.d.ts → ml-matrix-peaks-finder.d.ts}

@@ -8,7 +8,7 @@ declare module 'ml-matrix-peaks-finder' {
     cols: number;
     labelling?: 'drain' | 'floodfill';
   }
-  interface MPFPeak {
+  interface Peak2D {
     x: number;
     y: number;
     z: number;
@@ -20,5 +20,5 @@ declare module 'ml-matrix-peaks-finder' {
   function findPeaks2DRegion(
     absoluteData: number[] | Float64Array,
     options?: FindPeaks2DRegionOptions,
-  ): MPFPeak[];
+  ): Peak2D[];
 }

package/src/{types/ml-simple-clustering/index.d.ts → ml-simple-clustering.ts}

@@ -9,4 +9,4 @@ declare module 'ml-simple-clustering' {
 interface OptionsSimpleClustering {
   threshold?: number;
   out?: 'assignment' | 'indexes' | 'values';
-}
+}

package/src/{types/ml-spectra-processing/index.d.ts → ml-spectra-processing.d.ts}

@@ -45,7 +45,13 @@ declare module 'ml-spectra-processing' {
 
   interface XYIntegrationOptions extends XGetFromToIndexOptions {}
 
-  function xyIntegration(data: XYNumberArray, options?: XYIntegrationOptions): number;
+  function xyIntegration(
+    data: XYNumberArray,
+    options?: XYIntegrationOptions,
+  ): number;
 
-  function xGetFromToIndex(x: number[] | Float64Array, options?: XGetFromToIndexOptions): number;
+  function xGetFromToIndex(
+    x: number[] | Float64Array,
+    options?: XGetFromToIndexOptions,
+  ): number;
 }

package/src/nmr-parser.d.ts

@@ -0,0 +1,17 @@
+declare module 'nmr-parser' {
+  interface FromBrukerOptions {
+    base64?: boolean;
+    shiftX?: number;
+    info?: any;
+    name?: string;
+  }
+
+  function fromBruker(
+    zipFile: ArrayBuffer | string,
+    options?: Partial<FromBrukerOptions>,
+  ): Promise<Array<any>>;
+
+  function fromJCAMP(buffer: string | ArrayBuffer, options?: any): Array<any>;
+
+  function fromJEOL(buffer: ArrayBuffer): any;
+}

package/src/{types/openchemlib-utils/index..d.ts → openchemlib.d.ts}

@@ -48,7 +48,10 @@ declare module 'openchemlib-utils' {
   export interface PathInfo extends AtomInfo {
     paths: HoseCodesForPath[];
   }
-  function getPathsInfo(molecule: Molecule, options?: GetPathsInfoOptions): PathInfo[];
+  function getPathsInfo(
+    molecule: Molecule,
+    options?: GetPathsInfoOptions,
+  ): PathInfo[];
 
   export interface AtomInfo {
     oclID: string;
@@ -102,20 +105,25 @@ declare module 'openchemlib-utils' {
   export interface HoseCodesForPath {
     atoms: number[];
     from: number;
-    to: number,
-    torsion?: number,
+    to: number;
+    torsion?: number;
     hoses: Hoses;
     length: number;
   }
 
-  function getHoseCodesForPath(molecule: Molecule, from: string, to: string, maxLength: number): HoseCodesForPath;
+  function getHoseCodesForPath(
+    molecule: Molecule,
+    from: string,
+    to: string,
+    maxLength: number,
+  ): HoseCodesForPath;
 
   export interface GetConnectivityMatrixOptions {
     /**
      * get the path length between atoms
      * @default false
      */
-    pathLength?: boolean
+    pathLength?: boolean;
     /**
      * set the nominal mass of the atoms on diagonal
      * @default false
@@ -142,7 +150,10 @@ declare module 'openchemlib-utils' {
      */
     stda?: boolean | number;
   }
-  function getConnectivityMatrix(molecule: Molecule, options?: GetConnectivityMatrixOptions): number[][] | Float64Array[];
+  function getConnectivityMatrix(
+    molecule: Molecule,
+    options?: GetConnectivityMatrixOptions,
+  ): number[][] | Float64Array[];
 
   function getDiastereotopicAtomIDs(molecule: Molecule): string[];
 }

package/src/peaks/NMRPeak1D.ts

@@ -0,0 +1,5 @@
+import type { Peak1D } from 'ml-gsd';
+
+export interface NMRPeak1D extends Peak1D {
+  kind?: string;
+}

package/src/peaks/peaksFilterImpurities.ts

@@ -1,6 +1,7 @@
 import { impurities } from '../constants/impurities';
 import type { ImpuritySignal } from '../constants/impurities';
-import type { NMRPeak1D } from '../types/NMRPeak1D';
+
+import type { NMRPeak1D } from './NMRPeak1D';
 
 const toCheck = ['solvent', 'h2o', 'tms'];
 
@@ -66,7 +67,7 @@ function checkImpurity(
   while (i--) {
     j = peakList.length;
     while (j--) {
-      tolerance = error + peakList[j].shape.width;
+      tolerance = error + peakList[j].width;
       difference = Math.abs(impurity[i].shift - peakList[j].x);
       if (difference < tolerance) {
         // && (impurity[i].multiplicity === '' || (impurity[i].multiplicity.indexOf(peakList[j].multiplicity)) { // some impurities has multiplicities like 'bs' but at presents it is unsupported

package/src/peaks/peaksToRanges.ts

@@ -1,11 +1,11 @@
 import type { DataXY } from 'cheminfo-types';
 import { xyIntegration } from 'ml-spectra-processing';
 
-import type { MakeMandatory } from '../types/MakeMandatory';
-import type { NMRPeak1D } from '../types/NMRPeak1D';
-import type { NMRRange } from '../types/NMRRange';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
+import type { MakeMandatory } from '../utilities/MakeMandatory';
+import type { NMRRange } from '../xy/NMRRange';
 
+import type { NMRPeak1D } from './NMRPeak1D';
 import jAnalyzer from './util/jAnalyzer';
 import type { SignalIntern, Peak1DIntern } from './util/jAnalyzer';
 import { joinRanges } from './util/joinRanges';
@@ -91,22 +91,20 @@ const assignSignal = (
     delta: NaN,
     nbPeaks: 1,
     kind: 'signal',
-    startX: peak.x - peak.shape.width,
-    stopX: peak.x + peak.shape.width,
+    startX: peak.x - peak.width,
+    stopX: peak.x + peak.width,
     observe: frequency,
     nucleus,
     integralData: {
-      from: peak.x - peak.shape.width * 3,
-      to: peak.x + peak.shape.width * 3,
+      from: peak.x - peak.width * 3,
+      to: peak.x + peak.width * 3,
       value: 0,
     },
     peaks: [
       {
         x: peak.x,
         intensity: peak.y,
-        shape: {
-          width: peak.shape.width,
-        },
+        width: peak.width,
       },
     ],
   };
@@ -177,9 +175,7 @@ export function peaksToRanges(
             peaksO.push({
               x: peakR.x,
               y: peakR.intensity,
-              shape: {
-                width: peakR.shape.width,
-              },
+              width: peakR.width,
             });
             signal.mask.splice(j, 1);
             signal.mask2.splice(j, 1);
@@ -306,24 +302,22 @@ function detectSignals(
       if (peak.kind) signal1D.kind = peak.kind;
       signals.push(signal1D);
     } else {
-      let tmp = peak.x + peak.shape.width;
+      let tmp = peak.x + peak.width;
       signal1D.stopX = Math.max(signal1D.stopX, tmp);
       signal1D.startX = Math.min(signal1D.startX, tmp);
       signal1D.nbPeaks++;
       signal1D.peaks.push({
         x: peak.x,
         intensity: peak.y,
-        shape: {
-          width: peak.shape.width,
-        },
+        width: peak.width,
       });
       signal1D.integralData.from = Math.min(
         signal1D.integralData.from,
-        peak.x - peak.shape.width * 3,
+        peak.x - peak.width * 3,
       );
       signal1D.integralData.to = Math.max(
         signal1D.integralData.to,
-        peak.x + peak.shape.width * 3,
+        peak.x + peak.width * 3,
       );
       if (peak.kind) signal1D.kind = peak.kind;
     }
@@ -371,5 +365,5 @@ function detectSignals(
  * @private
  */
 function computeArea(peak: Peak1DIntern) {
-  return Math.abs(peak.intensity * peak.shape.width * 1.57); // todo add an option with this value: 1.772453851
+  return Math.abs(peak.intensity * peak.width * 1.57); // todo add an option with this value: 1.772453851
 }

package/src/peaks/util/determineRealTop.ts

@@ -1,9 +1,6 @@
 import LM from 'ml-levenberg-marquardt';
-import { gaussian2D } from 'ml-peak-shape-generator';
-
-import type { MPFPeak } from '../../types/MPFPeak';
-
-const { fct: gaussian2DFct } = gaussian2D;
+import type { Peak2D } from 'ml-matrix-peaks-finder';
+import { Gaussian2D } from 'ml-peak-shape-generator';
 
 const direction8X = [-1, -1, -1, 0, 0, 1, 1, 1];
 const direction8Y = [-1, 0, 1, -1, 1, -1, 0, 1];
@@ -12,7 +9,7 @@ const direction16Y = [-2, -1, 0, 1, 2, -2, 2, -2, 2, -2, 2, -2, -1, 0, 1, 2];
 
 type Data = number[] | Float64Array;
 
-export function determineRealTop(peaks: MPFPeak[], options: any) {
+export function determineRealTop(peaks: Peak2D[], options: any) {
   let { nCols, absoluteData, originalData, minX, maxX, minY, maxY } = options;
   for (let i = 0; i < peaks.length; i++) {
     let xIndex = Math.round(peaks[i].x);
@@ -142,6 +139,7 @@ function fitGaussian(
 }
 
 function paramGaussian2D(intervalX: number, intervalY: number, nCols: number) {
+  const gaussian2D = new Gaussian2D();
   return (p: number[]) => {
     return (t: number) => {
       let nL = p.length / 5;
@@ -149,13 +147,12 @@ function paramGaussian2D(intervalX: number, intervalY: number, nCols: number) {
       let xIndex = t % nCols;
       let yIndex = (t - xIndex) / nCols;
       for (let i = 0; i < nL; i++) {
+        gaussian2D.fwhm = { x: p[i + 3 * nL], y: p[i + 4 * nL] };
         result +=
           p[i + 2 * nL] *
-          gaussian2DFct(
+          gaussian2D.fct(
             (xIndex - p[i]) * intervalX,
             (yIndex - p[i + nL]) * intervalY,
-            p[i + 3 * nL],
-            p[i + 4 * nL],
           );
       }
       return result;

package/src/peaks/util/jAnalyzer.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';
 
 /*
  * This library implements the J analyser described by Cobas et al in the paper:
@@ -154,7 +154,11 @@ export default {
           k = 1;
           let nFlagged = 2;
           maxFlagged = Math.pow(2, n) - 1;
-          while (jCouplings.length < n && nFlagged < maxFlagged && k < peaks.length) {
+          while (
+            jCouplings.length < n &&
+            nFlagged < maxFlagged &&
+            k < peaks.length
+          ) {
             counter += 1;
             // 4.1. Increment j. Set k to the number of the first unflagged component.
             j++;
@@ -219,13 +223,12 @@ function updateSignal(signal: SignalInternMandatory, jCouplings: number[]) {
   // Update the limits of the signal
   let peaks = signal.peaksComp; // Always in Hz
   let nbPeaks = peaks.length;
-  signal.startX = peaks[0].x / signal.observe - peaks[0].shape.width;
+  signal.startX = peaks[0].x / signal.observe - peaks[0].width;
   signal.stopX =
-    peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].shape.width;
-  signal.integralData.from =
-    peaks[0].x / signal.observe - peaks[0].shape.width * 3;
+    peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width;
+  signal.integralData.from = peaks[0].x / signal.observe - peaks[0].width * 3;
   signal.integralData.to =
-    peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].shape.width * 3;
+    peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width * 3;
   // Compile the pattern and format the constant couplings
   signal.maskPattern = signal.mask2;
   signal.multiplicity = abstractPattern(signal, jCouplings);
@@ -466,9 +469,7 @@ function symmetrize(
     peaks[i] = {
       x: peak[jAxis] * newSignal.observe,
       intensity: peak[intensity],
-      shape: {
-        width: peak.shape.width,
-      },
+      width: peak.width,
     };
   }
   // Join the peaks that are closer than 0.25 Hz
@@ -480,7 +481,7 @@ function symmetrize(
       peaks[i].intensity = peaks[i].intensity + peaks[i + 1].intensity;
       peaks[i].x /= peaks[i].intensity;
       peaks[i].intensity /= 2;
-      peaks[i].shape.width += peaks[i + 1].shape.width;
+      peaks[i].width += peaks[i + 1].width;
       peaks.splice(i + 1, 1);
     }
   }
@@ -527,12 +528,9 @@ function symmetrize(
 
         if (Math.abs(diffL - diffR) < maxError) {
           avg = Math.min(peaks[left].intensity, peaks[right].intensity);
-          avgWidth = Math.min(
-            peaks[left].shape.width,
-            peaks[right].shape.width,
-          );
+          avgWidth = Math.min(peaks[left].width, peaks[right].width);
           peaks[left].intensity = peaks[right].intensity = avg;
-          peaks[left].shape.width = peaks[right].shape.width = avgWidth;
+          peaks[left].width = peaks[right].width = avgWidth;
           middle = [
             middle[0] + (peaks[right].x + peaks[left].x) / 2,
             middle[1] + 1,
@@ -712,5 +710,5 @@ function chemicalShift(peaks: Peak1DIntern[], mask: boolean[] = []) {
  * @private
  */
 function getArea(peak: Peak1DIntern) {
-  return Math.abs(peak.intensity * peak.shape.width * 1.57); // 1.772453851);
+  return Math.abs(peak.intensity * peak.width * 1.57); // 1.772453851);
 }

package/src/peaks/util/joinRanges.ts

@@ -1,4 +1,4 @@
-import type { NMRRange } from '../../types/NMRRange';
+import type { NMRRange } from '../../xy/NMRRange';
 
 export function joinRanges(ranges: NMRRange[]) {
   ranges.sort((a, b) => a.from - b.from);

package/src/peaks/util/peakOptimizer.ts

@@ -1,10 +1,11 @@
-import type { MPFPeak } from '../../types/MPFPeak';
-import type { NMRSignal2D } from '../../types/NMRSignal2D';
+import type { Peak2D } from 'ml-matrix-peaks-finder';
+
+import type { NMRSignal2D } from '../../xyz/NMRSignal2D';
 
 let diagonalError = 0.05;
 let tolerance = 0.05;
 
-export function clean(peaks: MPFPeak[], threshold: number) {
+export function clean(peaks: Peak2D[], threshold: number) {
   let max = Number.NEGATIVE_INFINITY;
   // double min = Double.MAX_VALUE;
   for (let i = peaks.length - 1; i >= 0; i--) {
@@ -151,7 +152,7 @@ function completeMissingIfNeeded(
       },
       peaks: [{ x: thisSignal.x.delta, y: thisSignal.x.delta, z: 1 }],
     };
-    newSignal.peaks = [{ x: thisSignal.x.delta, y: thisSignal.x.delta, z: 1 }]
+    newSignal.peaks = [{ x: thisSignal.x.delta, y: thisSignal.x.delta, z: 1 }];
     output.push(newSignal);
     tmpProp = [0, thisProp[1]];
     properties.push(tmpProp);

package/src/{types → prediction}/dataStructure.ts

@@ -2,4 +2,4 @@ export interface DataBaseLevelStructure {
   [key: string]: number[] | undefined;
 }
 
-export type DataBaseStructure = DataBaseLevelStructure[];
+export type DataBaseStructure = DataBaseLevelStructure[];

package/src/prediction/predictAll.ts

@@ -1,16 +1,14 @@
 import type { Molecule } from 'openchemlib';
 
-import type { Prediction1D } from '../types/prediction1D';
-
 import { predictCOSY } from './predictCOSY';
 import { predictCarbon, PredictCarbonOptions } from './predictCarbon';
 import { predictHMBC } from './predictHMBC';
 import { predictHSQC } from './predictHSQC';
 import { predictProton, PredictProtonOptions } from './predictProton';
+import type { Prediction1D } from './prediction1D';
 import { getPredictions } from './utils/getPredictions';
 import type { Predictor } from './utils/predict2D';
 
-
 export interface PredictAllOptions {
   /**
    * nucleus label to use in the X axis
@@ -93,13 +91,14 @@ export async function predictAll(
     predictions,
   );
 
-  if (!xPrediction || !yPrediction)
-    {throw new Error('predictions are not availaible');}
+  if (!xPrediction || !yPrediction) {
+    throw new Error('predictions are not availaible');
+  }
 
   predictions = {
     H: xPrediction,
-    C: yPrediction
-  }
+    C: yPrediction,
+  };
 
   const { molfile, diaIDs } = xPrediction;
 

package/src/prediction/predictCOSY.ts

@@ -1,8 +1,7 @@
 import { Molecule } from 'openchemlib';
 
-import type { Prediction1D } from '../types/prediction1D';
-
 import { predictProton, PredictProtonOptions } from './predictProton';
+import type { Prediction1D } from './prediction1D';
 import { predict2D, Predictor } from './utils/predict2D';
 
 export interface PredictCOSYOptions {

package/src/prediction/predictCarbon.ts

@@ -1,12 +1,12 @@
 import fetch from 'cross-fetch';
 import type { Molecule } from 'openchemlib';
 
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
 import { signalsToRanges } from '../signals/signalsToRanges';
-import type { MakeMandatory } from '../types/MakeMandatory';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
-import type { DataBaseStructure } from '../types/dataStructure';
-import type { Prediction1D } from '../types/prediction1D';
+import type { MakeMandatory } from '../utilities/MakeMandatory';
 
+import type { DataBaseStructure } from './dataStructure';
+import type { Prediction1D } from './prediction1D';
 import { fetchPrediction } from './utils/fetchPrediction';
 import { flatGroupedDiaIDs } from './utils/flatGroupedDiaIDs';
 import { getFilteredIDiaIDs } from './utils/getFilteredIDiaIDs';

package/src/prediction/predictHMBC.ts

@@ -1,11 +1,10 @@
 import { Molecule } from 'openchemlib';
 
-import type { Prediction1D } from '../types/prediction1D';
-
 import { predictCarbon } from './predictCarbon';
 import type { PredictCarbonOptions } from './predictCarbon';
 import { predictProton } from './predictProton';
 import type { PredictProtonOptions } from './predictProton';
+import type { Prediction1D } from './prediction1D';
 import { predict2D } from './utils/predict2D';
 import type { Predictor } from './utils/predict2D';
 

package/src/prediction/predictHSQC.ts

@@ -1,9 +1,8 @@
 import { Molecule } from 'openchemlib';
 
-import type { Prediction1D } from '../types/prediction1D';
-
 import { predictCarbon, PredictCarbonOptions } from './predictCarbon';
 import { predictProton, PredictProtonOptions } from './predictProton';
+import type { Prediction1D } from './prediction1D';
 import { predict2D, Predictor } from './utils/predict2D';
 
 export interface PredictHSQCOptions {
@@ -49,7 +48,10 @@ export interface PredictHSQCOptions {
  * @returns {Promise<object>} - object with molfile, diaIDs, 2D signals joined signals and zones.
  */
 
-export async function predictHSQC(molecule: Molecule, options: PredictHSQCOptions = {}) {
+export async function predictHSQC(
+  molecule: Molecule,
+  options: PredictHSQCOptions = {},
+) {
   let {
     minLength = 1,
     maxLength = 1,

package/src/prediction/predictProton.ts

@@ -7,10 +7,11 @@ import {
   getDiastereotopicAtomIDs,
 } from 'openchemlib-utils';
 
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
 import { signalsJoin } from '../signals/signalsJoin';
 import { signalsToRanges } from '../signals/signalsToRanges';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
-import type { Prediction1D } from '../types/prediction1D';
+
+import type { Prediction1D } from './prediction1D';
 
 /**
  * Makes a prediction using proton.
@@ -102,7 +103,7 @@ function protonParser(
         atoms: [linked],
         diaIDs: [diaIDs[linked]],
         multiplicity: 'd',
-        distance: distanceMatrix[atom][linked],
+        pathLength: distanceMatrix[atom][linked],
       });
       signal.js.sort((a, b) => b.coupling - a.coupling);
     }

package/src/{types → prediction}/prediction1D.ts

@@ -1,7 +1,7 @@
 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;

package/src/prediction/utils/fetchPrediction.ts

@@ -1,7 +1,7 @@
 import { fetch } from 'cross-fetch';
 import { Molecule } from 'openchemlib';
 
-import type { Prediction1D } from '../../types/prediction1D';
+import type { Prediction1D } from '../prediction1D';
 
 interface FetchPredictionOptions {
   webserviceURL: string;

package/src/prediction/utils/getFilteredIDiaIDs.ts

@@ -24,8 +24,7 @@ export function getFilteredIDiaIDs(
 
   const molfile = molecule.toMolfile();
 
-  let groupedDiaIDs =
-    getGroupedDiastereotopicAtomIDs(molecule);
+  let groupedDiaIDs = getGroupedDiastereotopicAtomIDs(molecule);
 
   let carbonDiaIDs = groupedDiaIDs
     .filter((e) => e.atomLabel === 'C')

package/src/prediction/utils/getNuclei.ts

@@ -1,8 +1,8 @@
-const nucleusMap: {[key: string]: string;} = {
+const nucleusMap: { [key: string]: string } = {
   h: '1H',
   c: '13C',
 };
 
-export function getNuclei(input: {[key: string]: string}) {
-  return Object.values(input).map((e) => (nucleusMap[e.toLowerCase()]));
+export function getNuclei(input: { [key: string]: string }) {
+  return Object.values(input).map((e) => nucleusMap[e.toLowerCase()]);
 }