nmr-processing 9.6.0 → 9.6.2-pre.1686575602

package/src/datum/Filters.ts

@@ -17,6 +17,7 @@ export type {
   BaselineAlgorithms,
   PolynomialOptions,
   AirplsOptions,
+  BaselineCorrectionZone,
   BaselineCorrectionOptions,
 } from './data1d/filter1d/baselineCorrection';
 export type {

package/src/datum/data1d/Entry1D.ts

@@ -1,4 +1,5 @@
 import { NmrData1D } from 'cheminfo-types';
+
 import { Filter } from '../../types/Filter';
 import { Info1D } from '../../types/Info/Info1D';
 import { Integrals } from '../../types/Integrals';

package/src/datum/data1d/filter1d/apodization/apodization.ts

@@ -1,4 +1,5 @@
 import { NmrData1D } from 'cheminfo-types';
+
 import { Info1D } from '../../../../types/Info/Info1D';
 import { FilterDomainUpdateRules } from '../../../FiltersManager';
 import { Entry1D } from '../../Entry1D';

package/src/datum/data1d/filter1d/apodization/apodizationFilter.ts

@@ -1,5 +1,6 @@
-import { apodization } from '../../../../apodization/apodization';
 import { NmrData1D } from 'cheminfo-types';
+
+import { apodization } from '../../../../apodization/apodization';
 import { Info1D } from '../../../../types/Info/Info1D';
 import { Entry1D } from '../../Entry1D';
 

package/src/datum/data1d/filter1d/baselineCorrection.ts

@@ -14,14 +14,20 @@ export const DOMAIN_UPDATE_RULES: Readonly<FilterDomainUpdateRules> = {
 
 export type BaselineAlgorithms = 'airpls' | 'polynomial';
 
+export interface BaselineCorrectionZone {
+  from: number;
+  to: number;
+  id: string;
+}
+
 export interface PolynomialOptions {
-  zones: Array<{ from: number; to: number; id: string }>;
+  zones: BaselineCorrectionZone[];
   algorithm: 'polynomial';
   degree: number;
 }
 
 export interface AirplsOptions {
-  zones: Array<{ from: number; to: number; id: string }>;
+  zones: BaselineCorrectionZone[];
   algorithm: 'airpls';
   maxIterations: number;
   tolerance: number;

package/src/datum/data1d/filter1d/digitalFilter.ts

@@ -1,4 +1,5 @@
 import { NmrData1D } from 'cheminfo-types';
+
 import { Info1D } from '../../../types/Info/Info1D';
 import { FilterDomainUpdateRules } from '../../FiltersManager';
 import { Entry1D } from '../Entry1D';

package/src/datum/data1d/filter1d/fft.ts

@@ -1,3 +1,4 @@
+import { NmrData1D } from 'cheminfo-types';
 import {
   DataReIm,
   reimFFT,
@@ -5,7 +6,6 @@ import {
   xMean,
 } from 'ml-spectra-processing';
 
-import { NmrData1D } from 'cheminfo-types';
 import { Info1D } from '../../../types/Info/Info1D';
 import { FilterDomainUpdateRules } from '../../FiltersManager';
 import { Entry1D } from '../Entry1D';

package/src/datum/data1d/filter1d/phaseCorrection.ts

@@ -1,3 +1,4 @@
+import { NmrData1D } from 'cheminfo-types';
 import {
   reimAbsolute,
   reimAutoPhaseCorrection,
@@ -5,7 +6,6 @@ import {
   xEnsureFloat64,
 } from 'ml-spectra-processing';
 
-import { NmrData1D } from 'cheminfo-types';
 import { FilterDomainUpdateRules } from '../../FiltersManager';
 import { Entry1D } from '../Entry1D';
 

package/src/datum/data1d/filter1d/utils/padDataToNextPowerOfTwo.ts

@@ -1,6 +1,6 @@
+import { NmrData1D } from 'cheminfo-types';
 import { xSequentialFill } from 'ml-spectra-processing';
 
-import { NmrData1D } from 'cheminfo-types';
 import { Info1D } from '../../../../types/Info/Info1D';
 import { Entry1D } from '../../Entry1D';
 

package/src/datum/data1d/filter1d/zeroFilling.ts

@@ -1,4 +1,5 @@
 import { NmrData1D } from 'cheminfo-types';
+
 import { Info1D } from '../../../types/Info/Info1D';
 import { FilterDomainUpdateRules } from '../../FiltersManager';
 import { Entry1D } from '../Entry1D';

package/src/datum/data1d/utils/mapRanges.ts

@@ -2,9 +2,11 @@ import { v4 } from '@lukeed/uuid';
 import { xyIntegration } from 'ml-spectra-processing';
 
 import { DatumKind } from '../../../constants/SignalsKinds';
+import { signalMultiplicityPattern } from '../../../signal/signalMultiplicityPattern';
 import { Range } from '../../../types/Ranges/Ranges';
 import { Signal1D } from '../../../types/Signals/Signal1D';
 import { MapOptions, ShiftTarget } from '../../../types/common/MapOptions';
+import { NMRRange } from '../../../xy/NMRRange';
 import { Entry1D } from '../Entry1D';
 
 import { getShiftX } from './getShiftX';
@@ -44,6 +46,7 @@ function getRange(
     };
   }
 }
+
 function getSignalDelta(
   signal: Signal1D,
   shiftTarget: ShiftTarget,
@@ -63,8 +66,29 @@ function getSignalDelta(
   }
 }
 
+function nmrRangeToRange(range: NMRRange): Range {
+  const { signals = [], integration = 0, ...restRange } = range;
+  const newSignals: Signal1D[] = [];
+  for (const signal of signals) {
+    const { multiplicity, ...restSignal } = signal;
+    newSignals.push({
+      id: v4(),
+      js: [],
+      multiplicity: multiplicity || signalMultiplicityPattern(signal),
+      ...restSignal,
+    });
+  }
+  return {
+    id: v4(),
+    integration,
+    absolute: integration || 0,
+    signals: newSignals,
+    ...restRange,
+  };
+}
+
 export function mapRanges(
-  ranges: Range[],
+  ranges: Range[] | NMRRange[],
   spectrum: Entry1D,
   options: MapOptions = {},
 ) {
@@ -73,13 +97,14 @@ export function mapRanges(
   const shiftX = getShiftX(spectrum);
   const error = getSpectrumErrorValue(spectrum);
 
+  let newRanges = ranges.map(nmrRangeToRange);
   if (checkIsExisting) {
-    ranges = ranges.filter(
+    newRanges = newRanges.filter(
       (r) =>
         (checkIsExisting && !checkRange(r, spectrum, error)) || r.id === 'new',
     );
   }
-  return ranges.map((range) => {
+  return newRanges.map((range) => {
     const rangeBoundary = getRange(range, shiftTarget, shiftX);
 
     const absolute = xyIntegration(
@@ -95,6 +120,7 @@ export function mapRanges(
         ...getSignalDelta(signal, shiftTarget, shiftX),
       };
     });
+
     return {
       ...range,
       id: range.id || v4(),

package/src/index.ts

@@ -28,6 +28,7 @@ export * from './signals/signals2DToZ';
 export * from './signals/optimizeSignals';
 export * from './signals/signalsToFID';
 export * from './signal/signalJoinCouplings';
+export * from './signal/signalMultiplicityPattern';
 
 export * from './utilities/resurrect';
 export * from './utilities/rangeFromSignal';

package/src/utilities/rangeFromSignal.ts

@@ -20,7 +20,7 @@ export interface RangeFromSignalOptions {
 
 export function rangeFromSignal(
   signal: NMRSignal1D,
-  options: RangeFromSignalOptions,
+  options: RangeFromSignalOptions = {},
 ) {
   const { nucleus = '1h', frequency = 400 } = options;
   const { tolerance = getTolerance(nucleus) / frequency } = options;