nmr-processing 3.4.1 → 6.0.1

package/src/prediction/utils/getPredictions.ts

@@ -1,6 +1,6 @@
-import type { Molecule } from "openchemlib";
+import type { Molecule } from 'openchemlib';
 
-import type { Prediction1D } from "../../types/prediction1D";
+import type { Prediction1D } from '../prediction1D';
 
 import type { Predictions, PredictOptions, Predictors } from './predict2D';
 
@@ -21,4 +21,4 @@ export async function getPredictions(
       : undefined;
   }
   return prediction;
-}
+}

package/src/prediction/utils/predict2D.ts

@@ -11,12 +11,12 @@ import type {
   PathInfo,
 } from 'openchemlib-utils';
 
-import type { MakeMandatory } from '../../types/MakeMandatory';
-import type { NMRSignal1D } from '../../types/NMRSignal1D';
-import type { NMRSignal2D } from '../../types/NMRSignal2D';
-import type { Prediction1D } from '../../types/prediction1D';
+import type { NMRSignal1D } from '../../signals/NMRSignal1D';
+import type { MakeMandatory } from '../../utilities/MakeMandatory';
+import type { NMRSignal2D } from '../../xyz/NMRSignal2D';
 import type { PredictCarbon, PredictCarbonOptions } from '../predictCarbon';
 import type { PredictProton, PredictProtonOptions } from '../predictProton';
+import type { Prediction1D } from '../prediction1D';
 
 import { getNuclei } from './getNuclei';
 import { getPredictions } from './getPredictions';

package/src/prediction/utils/queryByHOSE.ts

@@ -1,4 +1,4 @@
-import type { DataBaseStructure } from '../../types/dataStructure';
+import type { DataBaseStructure } from '../dataStructure';
 
 import type { GroupedDiaIDsWithHose } from './getFilteredIDiaIDs';
 
@@ -37,7 +37,7 @@ export function queryByHose(
     for (const atomNumber of element.atoms) {
       let atom = {
         diaIDs: [element.oclID],
-        delta: res ? res[0]: null,
+        delta: res ? res[0] : null,
         atoms: [atomNumber],
         nbAtoms: 1,
         level: level,

package/src/ranges/rangesToACS.ts

@@ -1,7 +1,7 @@
 import { signalJoinCouplings } from '../signal/signalJoinCouplings';
 import { signalMultiplicityPattern } from '../signal/signalMultiplicityPattern';
-import type { NMRRange } from '../types/NMRRange';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
+import type { NMRRange } from '../xy/NMRRange';
 
 const globalOptions = {
   h: {

package/src/ranges/rangesToXY.ts

@@ -1,12 +1,12 @@
 import { DoubleArray } from 'cheminfo-types';
 import arraySequentialFill from 'ml-array-sequential-fill';
+import type { Shape1D } from 'ml-peak-shape-generator';
 import { SpectrumGenerator } from 'spectrum-generator';
-import type { Shape1DOptions } from 'spectrum-generator';
 
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
 import { hackSignalsToXY } from '../signals/hackSignalsToXY';
-import type { MakeMandatory } from '../types/MakeMandatory';
-import type { NMRRange } from '../types/NMRRange';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
+import type { MakeMandatory } from '../utilities/MakeMandatory';
+import type { NMRRange } from '../xy/NMRRange';
 
 type RangeWithSignal = MakeMandatory<NMRRange, 'signals'>;
 
@@ -40,7 +40,7 @@ export interface RangeToXYOptions {
    * options of signals.
    * @default { kind: 'gaussian' }
    */
-  shape: Shape1DOptions;
+  shape: Shape1D;
 }
 function checkForSignals(
   ranges: NMRRange[],

package/src/signal/signalJoinCouplings.ts

@@ -1,8 +1,8 @@
 import sum from 'ml-array-sum';
 
-import type { MakeMandatory } from '../types/MakeMandatory';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
-import type { Jcoupling } from '../types/jcoupling';
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
+import type { Jcoupling } from '../signals/jcoupling';
+import type { MakeMandatory } from '../utilities/MakeMandatory';
 import { joinPatterns } from '../utilities/joinPatterns';
 
 export interface SignalJoinCouplingsOptions {
@@ -46,7 +46,7 @@ const takeCareDiaIDs = (
 /**
  * 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 function signalJoinCouplings(
   signal: NMRSignal1D,
@@ -111,7 +111,7 @@ function groupJCouplings(
     ) as string[];
 
     let distances = distinctValues(
-      group.map((group) => group.distance) as number[],
+      group.map((group) => group.pathLength) as number[],
     ) as number[];
 
     let multiplicity = joinPatterns(
@@ -126,7 +126,7 @@ function groupJCouplings(
     };
 
     if (diaIDs.length === 1) newJ.diaIDs = diaIDs;
-    if (distances.length === 1 && distances[0]) newJ.distance = distances[0];
+    if (distances.length === 1 && distances[0]) newJ.pathLength = distances[0];
     if (assignment.length > 0) newJ.assignment = assignment;
     if (atoms.length > 0) newJ.atoms = atoms;
     signal.js.push(newJ);

package/src/signal/signalMultiplicityPattern.ts

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

package/src/{types → signals}/NMRSignal1D.ts

@@ -1,4 +1,5 @@
-import type { NMRPeak1D } from './NMRPeak1D';
+import type { NMRPeak1D } from '../peaks/NMRPeak1D';
+
 import type { Jcoupling } from './jcoupling';
 
 export interface NMRSignal1D {

package/src/signals/hackSignalsToXY.ts

@@ -1,7 +1,7 @@
 import { couplingPatterns } from '../constants/couplingPatterns';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
-import type { Jcoupling } from '../types/jcoupling';
 
+import type { NMRSignal1D } from './NMRSignal1D';
+import type { Jcoupling } from './jcoupling';
 import { OptionsSignalsToXY, signalsToXY } from './signalsToXY';
 
 /**

package/src/{types → signals}/jcoupling.ts

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

package/src/signals/signals2DToZ.ts

@@ -1,7 +1,7 @@
 import { generateSpectrum2D } from 'spectrum-generator';
 import type { XYNumber } from 'spectrum-generator';
 
-import type { NMRSignal2D } from '../types/NMRSignal2D';
+import type { NMRSignal2D } from '../xyz/NMRSignal2D';
 
 interface Signals2DToZOptions {
   /**

package/src/signals/signalsJoin.ts

@@ -3,9 +3,10 @@ import sum from 'ml-array-sum';
 
 import { signalJoinCouplings } from '../signal/signalJoinCouplings';
 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 {
   /**
@@ -17,7 +18,7 @@ export interface SignalsJoinOptions {
 
 type JcouplingFromPrediction = MakeMandatory<
   Jcoupling,
-  'multiplicity' | 'diaIDs' | 'distance'
+  'multiplicity' | 'diaIDs' | 'pathLength'
 >;
 type Signal1DWidthDiaID = MakeMandatory<NMRSignal1D, 'diaIDs'>;
 type Signal1DWidthJsAndDiaID = Omit<Signal1DWidthDiaID, 'js'> & {
@@ -29,8 +30,8 @@ const localeCompareJcouplingKeys = (
   a: JcouplingFromPrediction,
   b: JcouplingFromPrediction,
 ) => {
-  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(
@@ -41,7 +42,7 @@ function checkForMandatory(
     if (!signal.diaIDs) throw new Error('there is not diaIDs');
     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');
     }
   }
 }
@@ -68,7 +69,7 @@ export function signalsJoin(
     const keyDiaIDs = signal.diaIDs.join(' ');
     let id = `${keyDiaIDs} ${signal.js
       .map(
-        (j: JcouplingFromPrediction) => `${j.diaIDs.join(' ')} ${j.distance}`,
+        (j: JcouplingFromPrediction) => `${j.diaIDs.join(' ')} ${j.pathLength}`,
       )
       .sort(localeCompare)
       .join(' ')}`;
@@ -80,13 +81,13 @@ export function signalsJoin(
   // for each group we need to combine assignments and average couplings
   let newSignals: Signal1DWidthJsAndDiaID[] = [];
   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: JcouplingFromPrediction[] = [];
     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: mean(group.map((item) => item.js[i].coupling)),
       });

package/src/signals/signalsToRanges.ts

@@ -1,7 +1,8 @@
-import type { MakeMandatory } from '../types/MakeMandatory';
-import type { NMRRange } from '../types/NMRRange';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
+import type { MakeMandatory } from '../utilities/MakeMandatory';
 import { rangeFromSignal } from '../utilities/rangeFromSignal';
+import type { NMRRange } from '../xy/NMRRange';
+
+import type { NMRSignal1D } from './NMRSignal1D';
 
 interface SignalsToRangesOptions {
   /**

package/src/signals/signalsToXY.ts

@@ -1,11 +1,11 @@
 import rescale from 'ml-array-rescale';
 import arraySequentialFill from 'ml-array-sequential-fill';
-import type { Shape1DOptions } from 'spectrum-generator';
+import type { Shape1D } from 'ml-peak-shape-generator';
 
-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';
 import { signalsToSpinSystem } from './simulation/signalsToSpinSystem';
 import simulate1D from './simulation/simulate1D';
 import { splitSpinSystem } from './simulation/splitSpinSystem';
@@ -25,7 +25,7 @@ export interface OptionsSignalsToXY {
   /**
    * Shape options for ml-spectrum-generator
    */
-  shape?: Shape1DOptions;
+  shape?: Shape1D;
   /**
    * The linewidth of the output spectrum, expresed in Hz.
    * @default 1
@@ -48,7 +48,7 @@ export interface OptionsSignalsToXY {
   maxClusterSize?: number;
 }
 
-type JcouplingFromPrediction = MakeMandatory<Jcoupling, 'distance'>;
+type JcouplingFromPrediction = MakeMandatory<Jcoupling, 'pathLength'>;
 type Signal1DWidthAtomsIDsAndDiaID = MakeMandatory<NMRSignal1D, 'atoms'>;
 type Signal1DWidthJsAndDiaID = Omit<Signal1DWidthAtomsIDsAndDiaID, 'js'> & {
   js: JcouplingFromPrediction[];

package/src/signals/simulation/signalsToSpinSystem.ts

@@ -1,10 +1,10 @@
 import { Matrix } from 'ml-matrix';
 import simpleClustering from 'ml-simple-clustering';
 
-import type { MakeMandatory } from '../../types/MakeMandatory';
-import type { NMRSignal1D } from '../../types/NMRSignal1D';
-import type { Jcoupling } from '../../types/jcoupling';
-import type { SpinSystem } from '../../types/spinSystem';
+import type { MakeMandatory } from '../../utilities/MakeMandatory';
+import type { NMRSignal1D } from '../NMRSignal1D';
+import type { Jcoupling } from '../jcoupling';
+import type { SpinSystem } from '../spinSystem';
 
 interface Ids {
   [index: number]: number;

package/src/signals/simulation/simulate1D.ts

@@ -1,11 +1,12 @@
 import binarySearch from 'binary-search';
+import { DataXY } from 'cheminfo-types';
 import { Matrix, EVD } from 'ml-matrix';
 import type { Matrix as MatrixClassType } from 'ml-matrix';
+import type { Shape1D } from 'ml-peak-shape-generator';
 import { SparseMatrix } from 'ml-sparse-matrix';
 import { SpectrumGenerator } from 'spectrum-generator';
-import type { Shape1DOptions } from 'spectrum-generator';
 
-import type { SpinSystem } from '../../types/spinSystem';
+import type { SpinSystem } from '../spinSystem';
 
 import getPauliMatrix from './getPauliMatrix';
 
@@ -46,7 +47,7 @@ interface Simulate1DOptions {
    * Shape options
    * @default {kind:'gaussian'}
    */
-  shape?: Shape1DOptions;
+  shape?: Shape1D;
 }
 
 /**
@@ -59,7 +60,7 @@ export default function simulate1D(
    */
   spinSystem: SpinSystem,
   options: Simulate1DOptions = {},
-) {
+): DataXY {
   let {
     lineWidth = 1,
     maxClusterSize = 8,

package/src/signals/simulation/splitSpinSystem.ts

@@ -2,7 +2,7 @@ import { agnes } from 'ml-hclust';
 import type { Cluster } from 'ml-hclust';
 import { Matrix } from 'ml-matrix';
 
-import type { SpinSystem } from '../../types/spinSystem';
+import type { SpinSystem } from '../spinSystem';
 
 export interface SplitSpinSystemOptions {
   /**
@@ -53,7 +53,11 @@ interface SplitClusterOptions {
   connectivity: Matrix;
 }
 
-function splitCluster(cluster: Cluster, clusterList: Array<Int16Array>, options: SplitClusterOptions) {
+function splitCluster(
+  cluster: Cluster,
+  clusterList: Array<Int16Array>,
+  options: SplitClusterOptions,
+) {
   let { maxClusterSize, force, nSpins, connectivity } = options;
   if (!force && cluster.size <= maxClusterSize) {
     clusterList.push(getMembers(cluster.indices(), nSpins));
@@ -102,7 +106,11 @@ function splitCluster(cluster: Cluster, clusterList: Array<Int16Array>, options:
   }
 }
 
-function calculateBetas(chemicalShifts: number[], couplingConstants: Matrix, frequency: number) {
+function calculateBetas(
+  chemicalShifts: number[],
+  couplingConstants: Matrix,
+  frequency: number,
+) {
   let nRows = couplingConstants.rows;
   let nColumns = couplingConstants.columns;
   let betas = Matrix.zeros(nRows, nRows);

package/src/utilities/joinPatterns.ts

@@ -1,7 +1,6 @@
 import { couplingPatterns } from '../constants/couplingPatterns';
 import { couplingValues } from '../constants/couplingValues';
 
-
 export function joinPatterns(patterns: string[]) {
   const sum = patterns.reduce((sum, pattern) => {
     if (isNaN(couplingValues[pattern])) {

package/src/utilities/rangeFromSignal.ts

@@ -1,5 +1,5 @@
 import { couplingValues } from '../constants/couplingValues';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
 
 export interface RangeFromSignalOptions {
   /**

package/src/utilities/resurrect.ts

@@ -1,4 +1,4 @@
-import type { NMRRange } from '../types/NMRRange';
+import type { NMRRange } from '../xy/NMRRange';
 
 import { resurrectRange } from './resurrectRange';
 import { splitParenthesis } from './splitParenthesis';

package/src/utilities/resurrectRange.ts

@@ -1,5 +1,5 @@
-import type { NMRRange } from '../types/NMRRange';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
+import type { NMRRange } from '../xy/NMRRange';
 
 import { rangeFromSignal } from './rangeFromSignal';
 import { splitParenthesis } from './splitParenthesis';

package/src/{types → xy}/NMRRange.ts

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

package/src/xy/xyAutoPeaksPicking.ts

@@ -1,12 +1,17 @@
 import { DataXY } from 'cheminfo-types';
 import { gsd, joinBroadPeaks, optimizePeaks } from 'ml-gsd';
+import type {
+  Peak1D,
+  GSDOptions,
+  OptimizePeaksOptions,
+  JoinBroadPeaksOptions,
+} from 'ml-gsd';
 import {
   xyExtract,
   xNoiseSanPlot,
   xAbsoluteMedian,
 } from 'ml-spectra-processing';
 
-import type { NMRPeak1D } from '../types/NMRPeak1D';
 /**
  * Implementation of the peak picking method described by Cobas in:
  * A new approach to improving automated analysis of proton NMR spectra
@@ -20,63 +25,19 @@ interface OptionsGetCutOff {
   thresholdFactor: number;
 }
 
-interface OptionsGetPeakList {
-  /**
-   * Noise threshold in spectrum y units. Default is three/thresholdFactor times the absolute median of data.y.
-   * @default `median(data.y) * (options.thresholdFactor || 3)`
-   */
-  noiseLevel?: number;
-  /**
-   * Threshold to determine if a given peak should be considered as a noise, bases on its relative height compared to the highest peak.
-   * @default 0.01
-   */
-  minMaxRatio: number;
-  /**
-   * If broadRatio is higher than 0, then all the peaks which second derivative smaller than broadRatio * maxAbsSecondDerivative will be marked with the soft mask equal to true.
-   * @default 0.00025
-   */
-  broadRatio: number;
-  /**
-   * Select the peak intensities from a smoothed version of the independent variables.
-   * @default true
-   */
-  smoothY: boolean;
+export interface IGetPeakListOptions
+  extends GSDOptions,
+    OptimizePeaksOptions,
+    JoinBroadPeaksOptions {
   /**
    * If it is true, the peaks parameters will be optimized.
    * @default false
    */
   optimize: boolean;
-  /**
-   * factor to determine the width at the moment to group the peaks in signals in 'GSD.optimizePeaks' function.
-   * @default 4
-   */
-  factorWidth: number;
-  /**
-   * if it is true, it optimizes the x and intensity by extrapolation.
-   */
-  realTopDetection: boolean;
-  /**
-   * options to shape used to adapt the FWHM
-   * @default {kind:'gaussian'}
-   */
-  shape: { kind: string };
-  /**
-   * options for optimization step, kind represent the algorithm
-   * @default {kind:'lm'}
-   */
-  optimization: { kind: string };
-  /**
-   * Threshold to determine if some peak is candidate to clustering into range.
-   * @default 0.25
-   */
-  broadWidth: number;
-  /**
-   * Options for savitz Golay
-   */
-  sgOptions: { windowSize: number; polynomial: number };
 }
 
-export interface OptionsXYAutoPeaksPicking extends Partial<OptionsGetPeakList> {
+export interface OptionsXYAutoPeaksPicking
+  extends Partial<IGetPeakListOptions> {
   /**
    * Low limit value in the x axis to extract a sub set of points from the input data.
    */
@@ -105,7 +66,7 @@ export interface OptionsXYAutoPeaksPicking extends Partial<OptionsGetPeakList> {
 export function xyAutoPeaksPicking(
   data: DataXY,
   options: OptionsXYAutoPeaksPicking = {},
-): NMRPeak1D[] {
+): Peak1D[] {
   const {
     from,
     to,
@@ -131,7 +92,7 @@ export function xyAutoPeaksPicking(
 
   const cutOff = getCutOff(data.y, { noiseLevel, useSanPlot, thresholdFactor });
 
-  let getPeakOptions = {
+  let getPeakOptions: IGetPeakListOptions = {
     shape,
     broadWidth,
     optimize,
@@ -154,7 +115,7 @@ export function xyAutoPeaksPicking(
   return peaks;
 }
 
-function getPeakList(data: DataXY, options: OptionsGetPeakList) {
+function getPeakList(data: DataXY, options: IGetPeakListOptions) {
   const {
     shape,
     broadWidth,
@@ -173,15 +134,15 @@ function getPeakList(data: DataXY, options: OptionsGetPeakList) {
     shape,
     sgOptions,
     minMaxRatio,
-    broadRatio,
     noiseLevel,
     smoothY,
     realTopDetection,
   });
 
   if (broadWidth) {
-    peakList = joinBroadPeaks(peakList, {
-      width: broadWidth,
+    peakList = joinBroadPeaks(data, peakList, {
+      broadRatio,
+      broadWidth,
       shape,
       optimization,
     });
@@ -198,7 +159,7 @@ function getPeakList(data: DataXY, options: OptionsGetPeakList) {
   return peakList;
 }
 
-function getNegativePeaks(data: DataXY, options: OptionsGetPeakList) {
+function getNegativePeaks(data: DataXY, options: IGetPeakListOptions) {
   let { x, y } = data;
   let negativeDataY = new Float64Array(data.y.length);
   for (let i = 0; i < negativeDataY.length; i++) {

package/src/xy/xyAutoRangesPicking.ts

@@ -1,7 +1,8 @@
+import type { DataXY } from 'cheminfo-types';
+
 import { peaksFilterImpurities } from '../peaks/peaksFilterImpurities';
 import type { OptionsPeaksFilterImpurities } from '../peaks/peaksFilterImpurities';
 import { OptionsPeaksToRanges, peaksToRanges } from '../peaks/peaksToRanges';
-import type { XYNumberArray } from '../types/XYNumberArray';
 
 import { xyAutoPeaksPicking } from './xyAutoPeaksPicking';
 import type { OptionsXYAutoPeaksPicking } from './xyAutoPeaksPicking';
@@ -16,7 +17,7 @@ interface OptionsXYAutoRangesPicking {
  * Detect peaks, optimize parameters and compile multiplicity if required.
  */
 export function xyAutoRangesPicking(
-  data: XYNumberArray,
+  data: DataXY,
   options: OptionsXYAutoRangesPicking = {},
 ) {
   let peaks = xyAutoPeaksPicking(data, options.peakPicking);

package/src/{types → xyz}/NMRSignal2D.ts

@@ -1,4 +1,5 @@
-import type { MPFPeak } from './MPFPeak';
+import type { FromTo } from 'cheminfo-types';
+import type { Peak2D } from 'ml-matrix-peaks-finder';
 
 export interface Signal2DAxisData {
   nucleus?: string;
@@ -6,17 +7,14 @@ export interface Signal2DAxisData {
   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;
-  //eslint-disable-next-line
-  _highlight?: (number | string)[];
 }

package/src/xyz/NMRZone.ts

@@ -0,0 +1,10 @@
+import type { FromTo } from 'cheminfo-types';
+
+import type { NMRSignal2D } from './NMRSignal2D';
+
+export interface NMRZone {
+  x: FromTo;
+  y: FromTo;
+  id?: string;
+  signals: NMRSignal2D[];
+}