nmr-processing 18.1.0 → 19.0.0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/nmr-processing.d.ts +163 -691
- package/dist/nmr-processing.js +2 -2
- package/package.json +7 -6
package/dist/nmr-processing.d.ts
CHANGED
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@@ -1,80 +1,124 @@
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import type { AnalizeMultipletOptions } from 'multiplet-analysis';
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import type { Apodization1DFilterOptions } from '@zakodium/nmr-types';
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import type { Apodization1DOptions } from '@zakodium/nmr-types';
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import type { Apodization2D1Options } from '@zakodium/nmr-types';
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import type { Apodization2D2Options } from '@zakodium/nmr-types';
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import type { ApodizationDimension1Options } from '@zakodium/nmr-types';
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import type { ApodizationDimension2Options } from '@zakodium/nmr-types';
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import type { AutoPhaseCorrection2D } from '@zakodium/nmr-types';
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import type { BackwardLinearPredictionFilterOptions } from '@zakodium/nmr-types';
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import type { BackwardLPDimension1Options } from '@zakodium/nmr-types';
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import type { BackwardLPDimension2Options } from '@zakodium/nmr-types';
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import type { BackwardLPOptions } from '@zakodium/nmr-types';
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import type { BaselineCorrection2DFilterOptions } from '@zakodium/nmr-types';
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import type { BaselineCorrectionFilterOptions } from '@zakodium/nmr-types';
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import type { BaselineCorrectionOptions } from '@zakodium/nmr-types';
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import type { BaselineCorrectionZone } from '@zakodium/nmr-types';
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import { BaseRegression } from 'ml-regression-base';
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import type { DataReIm } from 'ml-spectra-processing';
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import type { DataXReIm } from 'ml-spectra-processing';
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import { DataXY } from 'cheminfo-types';
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import type { DigitalFilter2DOptions } from '@zakodium/nmr-types';
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import type { DigitalFilterOption } from '@zakodium/nmr-types';
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import type { DirectDimensionOptions } from '@zakodium/nmr-types';
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import type { DirectOptions } from 'ml-direct';
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import type { DoubleArray } from 'cheminfo-types';
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import type { EquallySpacedOptions } from '@zakodium/nmr-types';
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import type { ExclusionZonesOptions } from '@zakodium/nmr-types';
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import type { ExponentialOptions } from '@zakodium/nmr-types';
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import { ExponentialRegression } from 'ml-regression-exponential';
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import type {
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import type { FFT1DOptions } from '@zakodium/nmr-types';
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import type { FFTDimension1Options } from '@zakodium/nmr-types';
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import type { FFTDimension2Options } from '@zakodium/nmr-types';
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import type { Filter1DEntry } from '@zakodium/nmr-types';
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import type { Filter1DOptions } from '@zakodium/nmr-types';
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import type { Filter2DEntry } from '@zakodium/nmr-types';
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import type { Filter2DOptions } from '@zakodium/nmr-types';
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import * as Filters from 'ml-signal-processing';
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import type { FordwardLPDimension1Options } from '@zakodium/nmr-types';
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import type { FordwardLPDimension2Options } from '@zakodium/nmr-types';
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import type { ForwardLP1DOptions } from '@zakodium/nmr-types';
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import type { ForwardLPOptions } from '@zakodium/nmr-types';
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import { FromTo } from 'cheminfo-types';
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import type { GaussianOptions } from '@zakodium/nmr-types';
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import { GeneralAssignment as GeneralAssignment_2 } from './utils/generalAssignment/buildAssignments.js';
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import type { GenerateSpectrumOptions } from 'spectrum-generator';
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import type { GroupedDiaID } from 'openchemlib-utils';
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import type { GSDOptions } from 'ml-gsd';
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import { GSDPeakOptimized } from 'ml-gsd';
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import { GSDPeakOptimizedID } from 'ml-gsd';
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import {
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import type { IndirectDimensionOptions } from '@zakodium/nmr-types';
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import type { Info1D } from '@zakodium/nmr-types';
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import type { Info2D } from '@zakodium/nmr-types';
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import type { Integral } from '@zakodium/nmr-types';
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import type { Integrals } from '@zakodium/nmr-types';
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import { Jcoupling } from '@zakodium/nmr-types';
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import type { JoinBroadPeaksOptions } from 'ml-gsd';
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import type { LevenbergMarquardtOptions } from 'ml-levenberg-marquardt';
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import type { LightLogger } from 'cheminfo-types';
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import type { Logger } from 'cheminfo-types';
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import { MatchingMultiplicity as MatchingMultiplicity_2 } from '../index.js';
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import { Matrix } from 'ml-matrix';
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import type { MatrixOptions } from '@zakodium/nmr-types';
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import type { Molecule } from 'openchemlib';
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import type { NmrData1D } from 'cheminfo-types';
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import type { NmrData2D } from 'cheminfo-types';
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import type { NmrData2DContent } from 'cheminfo-types';
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import type { NmrData2DFt } from 'cheminfo-types';
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import {
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import type { NMRPeak1D } from '@zakodium/nmr-types';
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import { NMRRange } from '@zakodium/nmr-types';
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import type { NMRSignal1D } from '@zakodium/nmr-types';
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import { NMRZoneWithID as NMRZoneWithID_2 } from './xyzAutoZonesPicking.js';
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import type { NumberArray } from 'cheminfo-types';
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import type { NUSDimension2Options } from '@zakodium/nmr-types';
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import type { OCLMolecule } from 'cheminfo-types';
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import { OneDimensionalAssignment as OneDimensionalAssignment_2 } from './utils/oneDimensionalAssignment/buildAssignments.js';
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import { OneDimensionalAssignment as OneDimensionalAssignment_3 } from '../index.js';
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import { OneLetterMultiplet as OneLetterMultiplet_2 } from './MultiplicityPatterns.js';
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import type { OptimizePeaksOptions } from 'ml-gsd';
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import type { OptionsSG1D } from 'spectrum-generator';
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import type {
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import type { Peak1D } from '@zakodium/nmr-types';
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import { Peak2D } from 'ml-matrix-peaks-finder';
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import type { Peaks } from '@zakodium/nmr-types';
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import type { PeakXYWidth } from 'cheminfo-types';
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import type { PhaseCorrection1DFilterOptions } from '@zakodium/nmr-types';
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import type { PhaseCorrection1DOptions } from '@zakodium/nmr-types';
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import type { PhaseCorrection2DOptions } from '@zakodium/nmr-types';
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import type { PhaseCorrectionTwoDFilter } from '@zakodium/nmr-types';
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import type { PhaseCorrectionTwoDOptions } from '@zakodium/nmr-types';
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import { PointXY } from 'cheminfo-types';
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import type { Range as Range_2 } from '@zakodium/nmr-types';
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import type { Ranges } from '@zakodium/nmr-types';
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import type { Shape1D } from 'ml-peak-shape-generator';
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import {
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import type { Shapes } from '@zakodium/nmr-types';
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import type { Shift2DXFilterOptions } from '@zakodium/nmr-types';
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import type { Shift2DYFilterOptions } from '@zakodium/nmr-types';
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import type { ShiftXFilterOptions } from '@zakodium/nmr-types';
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import type { ShiftXOptions } from '@zakodium/nmr-types';
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import type { SignalProcessingFilter } from '@zakodium/nmr-types';
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import type { SineBellOptions } from '@zakodium/nmr-types';
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import type { SymmetrizeCosyLikeOptions } from '@zakodium/nmr-types';
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import type { TopicMolecule } from 'openchemlib-utils';
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import type { TrafOptions } from '@zakodium/nmr-types';
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import type { XDistributionStats } from 'ml-spectra-processing';
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import type { XRobustDistributionStats } from 'ml-spectra-processing';
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import type { XYEquallySpacedOptions } from 'ml-spectra-processing';
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import type { XYNumber } from 'spectrum-generator';
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import type { ZeroFillingDimension1Options } from '@zakodium/nmr-types';
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import type { ZeroFillingDimension2Options } from '@zakodium/nmr-types';
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import type { ZeroFillingFilterOptions } from '@zakodium/nmr-types';
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import type { ZeroFillingOptions } from '@zakodium/nmr-types';
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import type { Zone } from '@zakodium/nmr-types';
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import type { Zones } from '@zakodium/nmr-types';
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declare function addDefaultSignal(range: Range_2): void;
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zones: BaselineCorrectionZone[];
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algorithm: 'airpls';
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maxIterations: number;
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tolerance: number;
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}
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declare type Apodization1D = FilterFactory<Entry1D, Apodization2DOptions> & Pick<Apodization1DFilterOptions, 'name'>;
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declare interface Apodization1DFilterOptions extends BaseFilter {
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name: 'apodization';
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value: Apodization2DOptions;
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}
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declare type Apodization1D = FilterFactory<Entry1D, Apodization1DOptions> & Pick<Apodization1DFilterOptions, 'name'>;
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declare type
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export { Apodization2DOptions as Apodization1DOptions }
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export { Apodization2DOptions }
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declare type ApodizationDimension1 = FilterFactory<Entry2D, Apodization2D1Options> & Pick<ApodizationDimension1Options, 'name'>;
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declare type
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declare interface ApodizationDimension1Options extends BaseFilter {
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name: 'apodizationDimension1';
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value: Apodization2DOptions;
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}
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declare type ApodizationDimension2 = FilterFactory<Entry2D, Apodization2DOptions> & Pick<ApodizationDimension2Options, 'name'>;
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declare interface ApodizationDimension2Options extends BaseFilter {
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name: 'apodizationDimension2';
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value: Apodization2DOptions;
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}
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declare type ApodizationDimension2 = FilterFactory<Entry2D, Apodization2D2Options> & Pick<ApodizationDimension2Options, 'name'>;
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export declare function apodizationXReIm(data: Required<NmrData1D>, options:
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export declare function apodizationXReIm(data: Required<NmrData1D>, options: Apodization1DOptions): {
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x: Float64Array<ArrayBufferLike>;
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re: Float64Array<ArrayBufferLike>;
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im: Float64Array<ArrayBufferLike>;
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declare type AtomTypes = 'H' | 'C';
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export declare interface AutoPhaseCorrection2D {
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threshold?: number;
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}
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export declare interface AutoPhaseCorrectionOptions {
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minRegSize?: number;
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maxDistanceToJoin?: number;
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declare type BackwardLinearPrediction1D = FilterFactory<Entry1D, Partial<BackwardLPOptions>> & Pick<BackwardLinearPredictionFilterOptions, 'name'>;
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declare interface BackwardLinearPredictionFilterOptions extends BaseFilter {
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name: 'backwardLinearPrediction';
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value: Partial<BackwardLPOptions>;
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}
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declare type BackwardLPDimension1 = FilterFactory<Entry2D, Partial<BackwardLPOptions>> & Pick<BackwardLPDimension1Options, 'name'>;
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declare interface BackwardLPDimension1Options extends BaseFilter {
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name: 'blpDimension1';
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value: Partial<BackwardLPOptions>;
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}
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declare type BackwardLPDimension2 = FilterFactory<Entry2D, Partial<BackwardLPOptions>> & Pick<BackwardLPDimension2Options, 'name'>;
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declare interface BackwardLPDimension2Options extends BaseFilter {
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name: 'blpDimension2';
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value: Partial<BackwardLPOptions>;
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}
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export declare interface BackwardLPOptions {
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/**
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* Number of coefficients to be calculated in the SVD.
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*/
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nbCoefficients: number;
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/**
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* Number of points used in the prediction.
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*/
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nbInputs: number;
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/**
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* Number of points to predict
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*/
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nbPoints: number;
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/**
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* Output array that could be used for in-place modification.
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*/
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output?: Float64Array;
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}
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declare interface BaseField {
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key: string;
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level: number;
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name: string;
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description: string;
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}
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declare interface BaseFilter {
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enabled?: boolean;
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}
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declare interface BaseFilterEntry extends Required<BaseFilter> {
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id?: string;
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error?: string;
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}
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export declare type BaselineAlgorithms = 'airpls' | 'polynomial';
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declare type BaselineCorrection1D = FilterFactory<Entry1D, BaselineCorrectionOptions> & Pick<BaselineCorrectionFilterOptions, 'name'>;
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declare type BaselineCorrection2D = FilterFactory<Entry2D, Record<string, never>> & Pick<BaselineCorrection2DFilterOptions, 'name'>;
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declare interface BaselineCorrection2DFilterOptions extends BaseFilter {
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name: 'baselineCorrectionTwoDimensions';
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value: Record<string, never>;
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}
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declare interface BaselineCorrectionFilterOptions extends BaseFilter {
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name: 'baselineCorrection';
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value: BaselineCorrectionOptions;
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}
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export declare type BaselineCorrectionOptions = PolynomialOptions | AirplsOptions;
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export declare interface BaselineCorrectionZone {
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from: number;
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to: number;
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id: string;
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}
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export declare interface BaselineZoneOptions {
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/**
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* The width factor to use to enlarge the peaks width
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maxDistanceToJoin?: number;
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}
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declare interface BasePeak {
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id: string;
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}
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declare interface BondInput {
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id: ID;
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b: number;
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atoms: [ID, ID];
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}
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declare interface BooleanField extends Field<boolean> {
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type: 'boolean';
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}
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declare type CacheResult = EmptyValue | PredictionBase1D | Promise<EmptyValue | PredictionBase1D>;
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export declare interface CalculateDiffussionCoefficientOptions {
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}
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declare interface CalculateT1Options {
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optimization?:
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optimization?: CalculateT1OptionsOptimization;
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}
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declare interface CalculateT1OptionsOptimization {
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shapeFunc?: (parameters: number[]) => (x: number) => number;
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options?: Partial<LevenbergMarquardtOptionsDefault> & LevenbergMarquardtOptionsOverride;
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}
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export declare const carbonImpurities: DatabaseNMREntry[];
|
|
@@ -366,8 +333,6 @@ declare function checkRangeKind(range: Range_2): boolean;
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declare function checkSignalKinds(range: Range_2, kinds: string[]): boolean;
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declare type CommonField = SelectField | StringField | NumberField | BooleanField | LabelField;
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declare interface CompilePatternOptions {
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observedFrequencies?: number[] | Float64Array;
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tolerances?: number[] | Float64Array;
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|
@@ -528,6 +493,22 @@ export declare const DatumKind: {
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528
493
|
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529
494
|
export declare const default1DApodization: Shapes;
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530
495
|
|
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declare const defaultDirectOptimizationOptions: {
|
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|
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iterations: number;
|
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|
+
};
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|
+
|
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|
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declare const defaultLMOptimizationOptions: {
|
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damping: number;
|
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|
+
maxIterations: number;
|
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|
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errorTolerance: number;
|
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|
+
};
|
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|
+
|
|
506
|
+
declare const defaultLMOptimizationOptions_2: {
|
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+
damping: number;
|
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|
+
maxIterations: number;
|
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|
+
errorTolerance: number;
|
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|
+
};
|
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+
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|
declare function deleteFilter(datum: Entry1D, id?: string, logger?: Logger): void;
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513
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514
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declare function deleteFilter_2(datum: Entry2D, id?: string, logger?: Logger): void;
|
|
@@ -546,30 +527,17 @@ declare type DigitalFilter = FilterFactory<Entry1D, DigitalFilterOptions> & Pick
|
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546
527
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547
528
|
declare type DigitalFilter2D = FilterFactory<Entry2D, DigitalFilterOptions_2> & Pick<DigitalFilter2DOptions, 'name'>;
|
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529
|
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|
-
declare
|
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name: 'digitalFilter2D';
|
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|
-
value: DigitalFilterOptions_2;
|
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|
-
}
|
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530
|
+
declare type DigitalFilterOptions = DigitalFilterOption['value'];
|
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531
|
|
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|
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declare
|
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|
-
name: 'digitalFilter';
|
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|
-
value: DigitalFilterOptions;
|
|
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|
-
}
|
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532
|
+
declare type DigitalFilterOptions_2 = DigitalFilter2DOptions['value'];
|
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533
|
|
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559
|
-
declare interface
|
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560
|
-
|
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|
+
declare interface DirectOptimizationOptions extends DirectOptions {
|
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|
+
directOptions?: DirectOptions;
|
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536
|
+
minValues: ArrayLike<number>;
|
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|
+
maxValues: ArrayLike<number>;
|
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538
|
}
|
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562
539
|
|
|
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|
-
declare
|
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|
-
digitalFilterValue?: number;
|
|
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|
-
}
|
|
566
|
-
|
|
567
|
-
export declare interface DirectDimensionOptions {
|
|
568
|
-
acquisitionScheme?: string;
|
|
569
|
-
reverse?: boolean;
|
|
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|
-
digitalFilterValue?: number;
|
|
571
|
-
phaseCorrection?: PhaseCorrection;
|
|
572
|
-
}
|
|
540
|
+
declare type DirectOptimizationOptionsDefaultsKeys = Extract<'minValues' | 'maxValues' | 'initialValues' | 'gradientDifference' | keyof typeof defaultDirectOptimizationOptions, keyof DirectOptimizationOptions>;
|
|
573
541
|
|
|
574
542
|
declare type EmptyValue = void | undefined | null;
|
|
575
543
|
|
|
@@ -612,63 +580,23 @@ declare interface Entry2D<T extends NmrData2D = NmrData2D> {
|
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612
580
|
|
|
613
581
|
declare type EquallySpaced = FilterFactory<Entry1D, EquallySpacedFilterOptions> & Pick<EquallySpacedOptions, 'name'>;
|
|
614
582
|
|
|
615
|
-
declare type EquallySpacedFilterOptions =
|
|
616
|
-
|
|
617
|
-
declare interface EquallySpacedOptions extends BaseFilter {
|
|
618
|
-
name: 'equallySpaced';
|
|
619
|
-
value: EquallySpacedFilterOptions;
|
|
620
|
-
}
|
|
621
|
-
|
|
622
|
-
declare interface ExclusionZone {
|
|
623
|
-
id: string;
|
|
624
|
-
from: number;
|
|
625
|
-
to: number;
|
|
626
|
-
}
|
|
583
|
+
declare type EquallySpacedFilterOptions = EquallySpacedOptions['value'];
|
|
627
584
|
|
|
628
585
|
declare type ExclusionZones = FilterFactory<Entry1D, ExclusionZonesFilterOptions[]> & Pick<ExclusionZonesOptions, 'name'>;
|
|
629
586
|
|
|
630
|
-
declare
|
|
631
|
-
id: string;
|
|
632
|
-
}
|
|
633
|
-
|
|
634
|
-
declare interface ExclusionZonesOptions extends BaseFilter {
|
|
635
|
-
name: 'exclusionZones';
|
|
636
|
-
value: ExclusionZonesFilterOptions[];
|
|
637
|
-
}
|
|
587
|
+
declare type ExclusionZonesFilterOptions = ExclusionZonesOptions['value'][number];
|
|
638
588
|
|
|
639
589
|
declare interface Exponential<ShapeOption = ExponentialOptions> {
|
|
640
590
|
kind: 'exponential';
|
|
641
591
|
options: ShapeOption;
|
|
642
592
|
}
|
|
643
593
|
|
|
644
|
-
declare interface ExponentialOptions {
|
|
645
|
-
/**
|
|
646
|
-
* line broadening value in Hz, a negative value will invert the shape
|
|
647
|
-
*/
|
|
648
|
-
lineBroadening: number;
|
|
649
|
-
}
|
|
650
|
-
|
|
651
594
|
declare type FFT1D = FilterFactory<Entry1D, Record<string, never>> & Pick<FFT1DOptions, 'name'>;
|
|
652
595
|
|
|
653
|
-
declare interface FFT1DOptions extends BaseFilter {
|
|
654
|
-
name: 'fft';
|
|
655
|
-
value: Record<string, never>;
|
|
656
|
-
}
|
|
657
|
-
|
|
658
596
|
declare type FFTDimension1 = FilterFactory<Entry2D, DirectDimensionOptions> & Pick<FFTDimension1Options, 'name'>;
|
|
659
597
|
|
|
660
|
-
declare interface FFTDimension1Options extends BaseFilter {
|
|
661
|
-
name: 'fftDimension1';
|
|
662
|
-
value: DirectDimensionOptions;
|
|
663
|
-
}
|
|
664
|
-
|
|
665
598
|
declare type FFTDimension2 = FilterFactory<Entry2D, IndirectDimensionOptions> & Pick<FFTDimension2Options, 'name'>;
|
|
666
599
|
|
|
667
|
-
declare interface FFTDimension2Options extends BaseFilter {
|
|
668
|
-
name: 'fftDimension2';
|
|
669
|
-
value: IndirectDimensionOptions;
|
|
670
|
-
}
|
|
671
|
-
|
|
672
600
|
export declare function fftDirectDimension(data: {
|
|
673
601
|
re: DoubleArray[];
|
|
674
602
|
im: DoubleArray[];
|
|
@@ -682,22 +610,10 @@ export declare function fftIndirectDimension(data: {
|
|
|
682
610
|
im: DoubleArray[] | Matrix;
|
|
683
611
|
}, options: IndirectDimensionOptions): Record<string, Matrix>;
|
|
684
612
|
|
|
685
|
-
declare interface Field<T> extends BaseField {
|
|
686
|
-
default: T;
|
|
687
|
-
}
|
|
688
|
-
|
|
689
613
|
export declare type Filter1D = FFT1D | BaselineCorrection1D | BackwardLinearPrediction1D | Apodization1D | DigitalFilter | EquallySpaced | ExclusionZones | ForwardLP1D | PhaseCorrection1D | ShiftX | SignalProcessing | ZeroFilling;
|
|
690
614
|
|
|
691
|
-
export declare type Filter1DEntry = Filter1DOptions & BaseFilterEntry;
|
|
692
|
-
|
|
693
|
-
export declare type Filter1DOptions = BaselineCorrectionFilterOptions | FFT1DOptions | ZeroFillingFilterOptions | SignalProcessingFilter | ShiftXFilterOptions | PhaseCorrection1DFilterOptions | ForwardLP1DOptions | ExclusionZonesOptions | EquallySpacedOptions | DigitalFilterOption | Apodization1DFilterOptions | BackwardLinearPredictionFilterOptions;
|
|
694
|
-
|
|
695
615
|
export declare type Filter2D = ApodizationDimension1 | ApodizationDimension2 | BaselineCorrection2D | BackwardLPDimension1 | BackwardLPDimension2 | NUSDimension2 | FFTDimension1 | FFTDimension2 | FordwardLPDimension1 | FordwardLPDimension2 | DigitalFilter2D | PhaseCorrection2D | ZeroFillingDimension1 | ZeroFillingDimension2 | SymmetrizeCosyLike | Shift2DX | Shift2DY;
|
|
696
616
|
|
|
697
|
-
export declare type Filter2DEntry = Filter2DOptions & BaseFilterEntry;
|
|
698
|
-
|
|
699
|
-
export declare type Filter2DOptions = ApodizationDimension1Options | ApodizationDimension2Options | BaselineCorrection2DFilterOptions | BackwardLPDimension1Options | BackwardLPDimension2Options | DigitalFilter2DOptions | FFTDimension1Options | NUSDimension2Options | FFTDimension2Options | FordwardLPDimension1Options | FordwardLPDimension2Options | PhaseCorrection2DOptions | Shift2DXFilterOptions | Shift2DYFilterOptions | SymmetrizeCosyLikeOptions | ZeroFillingDimension1Options | ZeroFillingDimension2Options;
|
|
700
|
-
|
|
701
617
|
export declare interface FilterDomainUpdateRules {
|
|
702
618
|
updateYDomain: boolean;
|
|
703
619
|
updateXDomain: boolean;
|
|
@@ -728,6 +644,10 @@ declare interface FilterFactory<EntryType, OptionsType> {
|
|
|
728
644
|
domainUpdateRules: Readonly<FilterDomainUpdateRules>;
|
|
729
645
|
}
|
|
730
646
|
|
|
647
|
+
declare type FilterFunction = Extract<FilterSymbols, Function>;
|
|
648
|
+
|
|
649
|
+
declare type FilterOptions = Extract<Parameters<FilterFunction>[1], object>;
|
|
650
|
+
|
|
731
651
|
export declare const Filters1D: {
|
|
732
652
|
[K in Filter1D['name']]: Extract<Filter1D, {
|
|
733
653
|
name: K;
|
|
@@ -760,6 +680,8 @@ export declare namespace Filters2DManager {
|
|
|
760
680
|
}
|
|
761
681
|
}
|
|
762
682
|
|
|
683
|
+
declare type FilterSymbols = (typeof Filters)[keyof typeof Filters];
|
|
684
|
+
|
|
763
685
|
/**
|
|
764
686
|
* Look for a multiplet based on the pattern name or abbreviation.
|
|
765
687
|
* @param name - pattern name or abbreviation.
|
|
@@ -779,64 +701,21 @@ export declare function findPivot(peaks: PointXY[], options: XYObjectSidePointOp
|
|
|
779
701
|
|
|
780
702
|
declare type FordwardLPDimension1 = FilterFactory<Entry2D, Partial<BackwardLPOptions>> & Pick<FordwardLPDimension1Options, 'name'>;
|
|
781
703
|
|
|
782
|
-
declare interface FordwardLPDimension1Options extends BaseFilter {
|
|
783
|
-
name: 'flpDimension1';
|
|
784
|
-
value: Partial<BackwardLPOptions>;
|
|
785
|
-
}
|
|
786
|
-
|
|
787
704
|
declare type FordwardLPDimension2 = FilterFactory<Entry2D, Partial<BackwardLPOptions>> & Pick<FordwardLPDimension2Options, 'name'>;
|
|
788
705
|
|
|
789
|
-
declare interface FordwardLPDimension2Options extends BaseFilter {
|
|
790
|
-
name: 'flpDimension2';
|
|
791
|
-
value: Partial<BackwardLPOptions>;
|
|
792
|
-
}
|
|
793
|
-
|
|
794
706
|
declare type ForwardLP1D = FilterFactory<Entry1D, Partial<ForwardLPOptions>> & Pick<ForwardLP1DOptions, 'name'>;
|
|
795
707
|
|
|
796
|
-
declare interface ForwardLP1DOptions extends BaseFilter {
|
|
797
|
-
name: 'forwardLinearPrediction';
|
|
798
|
-
value: Partial<ForwardLPOptions>;
|
|
799
|
-
}
|
|
800
|
-
|
|
801
|
-
export declare interface ForwardLPOptions {
|
|
802
|
-
/**
|
|
803
|
-
* Number of coefficients to be calculated in the SVD.
|
|
804
|
-
*/
|
|
805
|
-
nbCoefficients: number;
|
|
806
|
-
/**
|
|
807
|
-
* Number of points used in the prediction.
|
|
808
|
-
*/
|
|
809
|
-
nbInputs: number;
|
|
810
|
-
/**
|
|
811
|
-
* Number of points to predict
|
|
812
|
-
*/
|
|
813
|
-
nbPoints: number;
|
|
814
|
-
/**
|
|
815
|
-
* Output array that could be used for in-place modification.
|
|
816
|
-
*/
|
|
817
|
-
output?: Float64Array;
|
|
818
|
-
}
|
|
819
|
-
|
|
820
708
|
declare interface Gaussian<ShapeOption = GaussianOptions> {
|
|
821
709
|
kind: 'gaussian';
|
|
822
710
|
options: ShapeOption;
|
|
823
711
|
}
|
|
824
712
|
|
|
825
|
-
declare interface
|
|
826
|
-
|
|
827
|
-
|
|
828
|
-
*/
|
|
829
|
-
lineBroadening: number;
|
|
830
|
-
/**
|
|
831
|
-
* Location of Gauss Maximum, this value should be between 0 to 1
|
|
832
|
-
*/
|
|
833
|
-
lineBroadeningCenter: number;
|
|
713
|
+
export declare interface GeneralAssignment {
|
|
714
|
+
score: number;
|
|
715
|
+
assignment: SpectraDataWithIds[];
|
|
834
716
|
}
|
|
835
717
|
|
|
836
|
-
export declare function get13CAssignments(ranges: NMRRange[], molecule: Molecule, options?: Get13CAssignmentsOptions): Promise<
|
|
837
|
-
score: any;
|
|
838
|
-
assignment: NMRRangeWithIntegration[];
|
|
839
|
-
}[]>;
|
|
718
|
+
export declare function get13CAssignments(ranges: NMRRange[], molecule: Molecule, options?: Get13CAssignmentsOptions): Promise<OneDimensionalAssignment_3[]>;
|
|
840
719
|
|
|
841
720
|
export declare interface Get13CAssignmentsOptions {
|
|
842
721
|
restrictionByCS?: Partial<RestrictionByCS1D>;
|
|
@@ -868,10 +747,7 @@ export declare interface Get13CAssignmentsOptions {
|
|
|
868
747
|
|
|
869
748
|
export declare function get1DErrorFactor(spectrum: Entry1D): number;
|
|
870
749
|
|
|
871
|
-
export declare function get1HAssignments(ranges: NMRRange[], molecule: Molecule, options?: Get1HAssignmentsOptions): Promise<
|
|
872
|
-
score: any;
|
|
873
|
-
assignment: NMRRangeWithIntegration[];
|
|
874
|
-
}[]>;
|
|
750
|
+
export declare function get1HAssignments(ranges: NMRRange[], molecule: Molecule, options?: Get1HAssignmentsOptions): Promise<OneDimensionalAssignment_2[]>;
|
|
875
751
|
|
|
876
752
|
export declare interface Get1HAssignmentsOptions {
|
|
877
753
|
restrictionByCS?: Partial<RestrictionByCS1D>;
|
|
@@ -903,10 +779,7 @@ export declare interface Get1HAssignmentsOptions {
|
|
|
903
779
|
|
|
904
780
|
export declare function get2DErrorFactor(spectrum: Entry2D): Zone2DError;
|
|
905
781
|
|
|
906
|
-
export declare function getAssignments(input: GetAutoAssignmentInput, options?: GetAssignmentsOptions): Promise<
|
|
907
|
-
score: any;
|
|
908
|
-
assignment: SpectraDataWithIds_2[];
|
|
909
|
-
}[]>;
|
|
782
|
+
export declare function getAssignments(input: GetAutoAssignmentInput, options?: GetAssignmentsOptions): Promise<GeneralAssignment_2[]>;
|
|
910
783
|
|
|
911
784
|
export declare interface GetAssignmentsOptions {
|
|
912
785
|
justAssign?: AtomTypes[][];
|
|
@@ -1117,82 +990,6 @@ export declare interface ImpuritySignal {
|
|
|
1117
990
|
shift: number;
|
|
1118
991
|
}
|
|
1119
992
|
|
|
1120
|
-
export declare interface IndirectDimensionOptions {
|
|
1121
|
-
acquisitionScheme?: string;
|
|
1122
|
-
reverse?: boolean;
|
|
1123
|
-
phaseCorrection?: PhaseCorrection_2;
|
|
1124
|
-
}
|
|
1125
|
-
|
|
1126
|
-
declare interface Info {
|
|
1127
|
-
owner?: string;
|
|
1128
|
-
isFid: boolean;
|
|
1129
|
-
date?: string;
|
|
1130
|
-
localeDate?: string;
|
|
1131
|
-
epoch?: number;
|
|
1132
|
-
phc1?: number;
|
|
1133
|
-
phc0?: number;
|
|
1134
|
-
aqMod?: number;
|
|
1135
|
-
isComplex: boolean;
|
|
1136
|
-
dimension: number;
|
|
1137
|
-
isFt: boolean;
|
|
1138
|
-
experiment?: any;
|
|
1139
|
-
digitalFilter?: number;
|
|
1140
|
-
experimentNumber?: number;
|
|
1141
|
-
solvent?: string;
|
|
1142
|
-
pulseSequence?: string;
|
|
1143
|
-
name: string;
|
|
1144
|
-
}
|
|
1145
|
-
|
|
1146
|
-
export declare interface Info1D extends Info {
|
|
1147
|
-
nucleus: string;
|
|
1148
|
-
spectralWidth: number;
|
|
1149
|
-
originFrequency: number;
|
|
1150
|
-
baseFrequency?: number;
|
|
1151
|
-
digitalFilter?: number;
|
|
1152
|
-
frequencyOffset?: number;
|
|
1153
|
-
owner?: string;
|
|
1154
|
-
reverse?: boolean;
|
|
1155
|
-
decim?: number;
|
|
1156
|
-
dspfvs?: number;
|
|
1157
|
-
lpNumberOfCoefficients?: number;
|
|
1158
|
-
tdOff?: number;
|
|
1159
|
-
spectrumSize?: number;
|
|
1160
|
-
numberOfPoints?: number;
|
|
1161
|
-
linearPredictionBin?: number;
|
|
1162
|
-
}
|
|
1163
|
-
|
|
1164
|
-
export declare interface Info2D extends Info {
|
|
1165
|
-
nucleus: string[];
|
|
1166
|
-
isFtDimensionOne: boolean;
|
|
1167
|
-
digitalFilter?: number;
|
|
1168
|
-
originFrequency: number[];
|
|
1169
|
-
baseFrequency: number[];
|
|
1170
|
-
frequencyOffset: number[];
|
|
1171
|
-
spectralWidth: number[];
|
|
1172
|
-
reverse?: boolean[];
|
|
1173
|
-
lpNumberOfCoefficients?: number[];
|
|
1174
|
-
tdOff?: number[];
|
|
1175
|
-
spectrumSize: number[];
|
|
1176
|
-
numberOfPoints: number[];
|
|
1177
|
-
linearPredictionBin?: number[];
|
|
1178
|
-
}
|
|
1179
|
-
|
|
1180
|
-
export declare interface Integral {
|
|
1181
|
-
id: string;
|
|
1182
|
-
originalFrom: number;
|
|
1183
|
-
originalTo: number;
|
|
1184
|
-
from: number;
|
|
1185
|
-
to: number;
|
|
1186
|
-
absolute: number;
|
|
1187
|
-
integral: number;
|
|
1188
|
-
kind: string;
|
|
1189
|
-
}
|
|
1190
|
-
|
|
1191
|
-
export declare interface Integrals {
|
|
1192
|
-
values: Integral[];
|
|
1193
|
-
options: SumOptions;
|
|
1194
|
-
}
|
|
1195
|
-
|
|
1196
993
|
export declare function isEmptyMolecule(molecule: Molecule): boolean;
|
|
1197
994
|
|
|
1198
995
|
export declare function isMolfileNotEmpty(molFile?: string): molFile is string;
|
|
@@ -1207,20 +1004,15 @@ declare interface JAxisKeys {
|
|
|
1207
1004
|
intensity: string;
|
|
1208
1005
|
}
|
|
1209
1006
|
|
|
1210
|
-
export declare interface Jcoupling {
|
|
1211
|
-
coupling: number;
|
|
1212
|
-
atoms?: number[];
|
|
1213
|
-
assignment?: string | string[];
|
|
1214
|
-
diaIDs?: string[];
|
|
1215
|
-
multiplicity?: string;
|
|
1216
|
-
pathLength?: number;
|
|
1217
|
-
}
|
|
1218
|
-
|
|
1219
1007
|
declare type JcouplingFromPrediction = MakeMandatory<Jcoupling, 'multiplicity' | 'diaIDs' | 'pathLength'>;
|
|
1220
1008
|
|
|
1221
|
-
declare
|
|
1222
|
-
|
|
1223
|
-
|
|
1009
|
+
declare type LevenbergMarquardtOptimizationOptionsDefaultsKeys = Extract<'minValues' | 'maxValues' | 'initialValues' | 'gradientDifference' | keyof typeof defaultLMOptimizationOptions, keyof LevenbergMarquardtOptions>;
|
|
1010
|
+
|
|
1011
|
+
declare type LevenbergMarquardtOptionsDefault = Pick<LevenbergMarquardtOptions, LevenbergMarquardtOptionsWithDefaultKeys>;
|
|
1012
|
+
|
|
1013
|
+
declare type LevenbergMarquardtOptionsOverride = Omit<LevenbergMarquardtOptions, LevenbergMarquardtOptionsWithDefaultKeys>;
|
|
1014
|
+
|
|
1015
|
+
declare type LevenbergMarquardtOptionsWithDefaultKeys = 'initialValues' | 'minValues' | 'maxValues' | keyof typeof defaultLMOptimizationOptions_2;
|
|
1224
1016
|
|
|
1225
1017
|
declare interface LineShapeData {
|
|
1226
1018
|
id: string;
|
|
@@ -1258,11 +1050,6 @@ declare interface LineShapeResult {
|
|
|
1258
1050
|
};
|
|
1259
1051
|
}
|
|
1260
1052
|
|
|
1261
|
-
declare interface ListField extends Field<string[]> {
|
|
1262
|
-
type: 'list';
|
|
1263
|
-
properties: Record<string, CommonField>;
|
|
1264
|
-
}
|
|
1265
|
-
|
|
1266
1053
|
declare type MakeMandatory<T, K extends keyof T> = T & {
|
|
1267
1054
|
[P in K]-?: T[P];
|
|
1268
1055
|
};
|
|
@@ -1357,40 +1144,6 @@ export declare type MatchingMultiplicity = MultipletDefinition & {
|
|
|
1357
1144
|
isBroad: boolean;
|
|
1358
1145
|
};
|
|
1359
1146
|
|
|
1360
|
-
declare interface MatrixFilter {
|
|
1361
|
-
name: FilterXYType['name'];
|
|
1362
|
-
properties: MatrixProperties;
|
|
1363
|
-
options: any;
|
|
1364
|
-
}
|
|
1365
|
-
|
|
1366
|
-
export declare interface MatrixOptions {
|
|
1367
|
-
/**
|
|
1368
|
-
* Matrix generation filters
|
|
1369
|
-
* @default []
|
|
1370
|
-
*/
|
|
1371
|
-
filters: Array<MatrixFilter & {
|
|
1372
|
-
options: object;
|
|
1373
|
-
}>;
|
|
1374
|
-
/**
|
|
1375
|
-
* Exclusion zones
|
|
1376
|
-
* @default []
|
|
1377
|
-
*/
|
|
1378
|
-
exclusionsZones: ExclusionZone[];
|
|
1379
|
-
/**
|
|
1380
|
-
* range
|
|
1381
|
-
*/
|
|
1382
|
-
range: {
|
|
1383
|
-
from: number;
|
|
1384
|
-
to: number;
|
|
1385
|
-
};
|
|
1386
|
-
/**
|
|
1387
|
-
* number of points
|
|
1388
|
-
*/
|
|
1389
|
-
numberOfPoints: number;
|
|
1390
|
-
}
|
|
1391
|
-
|
|
1392
|
-
declare type MatrixProperties = Record<string, Properties>;
|
|
1393
|
-
|
|
1394
1147
|
export declare function matrixToBoxPlot(input: NumberArray[], options?: {
|
|
1395
1148
|
colors?: string[];
|
|
1396
1149
|
}): {
|
|
@@ -1436,13 +1189,6 @@ export declare interface MultipletDefinition {
|
|
|
1436
1189
|
|
|
1437
1190
|
export declare const MultiplicityPatterns: MultipletDefinition[];
|
|
1438
1191
|
|
|
1439
|
-
export declare interface NMRPeak1D extends PeakXYWidth {
|
|
1440
|
-
id?: string;
|
|
1441
|
-
kind?: string;
|
|
1442
|
-
shape?: Shape1D;
|
|
1443
|
-
originalX?: number;
|
|
1444
|
-
}
|
|
1445
|
-
|
|
1446
1192
|
export declare interface NMRPeak1DFull extends NMRPeak1D {
|
|
1447
1193
|
id: string;
|
|
1448
1194
|
shape: Shape1DWithFWHM;
|
|
@@ -1451,19 +1197,6 @@ export declare interface NMRPeak1DFull extends NMRPeak1D {
|
|
|
1451
1197
|
|
|
1452
1198
|
export declare type NMRPeak1DWithShapeID = MakeMandatory<NMRPeak1D, 'id' | 'shape'>;
|
|
1453
1199
|
|
|
1454
|
-
export declare interface NMRRange {
|
|
1455
|
-
from: number;
|
|
1456
|
-
to: number;
|
|
1457
|
-
id?: string;
|
|
1458
|
-
assignment?: string;
|
|
1459
|
-
diaIDs?: string[];
|
|
1460
|
-
kind?: string;
|
|
1461
|
-
pubIntegral?: number;
|
|
1462
|
-
integration?: number;
|
|
1463
|
-
multiplicity?: string;
|
|
1464
|
-
signals?: NMRSignal1D[];
|
|
1465
|
-
}
|
|
1466
|
-
|
|
1467
1200
|
declare interface NMRRangeWithIds extends Omit<NMRRange, 'id' | 'signals'> {
|
|
1468
1201
|
id: string;
|
|
1469
1202
|
signals: NMRSignal1DWithId[];
|
|
@@ -1471,20 +1204,6 @@ declare interface NMRRangeWithIds extends Omit<NMRRange, 'id' | 'signals'> {
|
|
|
1471
1204
|
|
|
1472
1205
|
export declare type NMRRangeWithIntegration = MakeMandatory<NMRRange, 'integration'>;
|
|
1473
1206
|
|
|
1474
|
-
export declare interface NMRSignal1D {
|
|
1475
|
-
delta: number;
|
|
1476
|
-
id?: string;
|
|
1477
|
-
js?: Jcoupling[];
|
|
1478
|
-
atoms?: number[];
|
|
1479
|
-
assignment?: string;
|
|
1480
|
-
kind?: string;
|
|
1481
|
-
multiplicity?: string;
|
|
1482
|
-
diaIDs?: string[];
|
|
1483
|
-
nbAtoms?: number;
|
|
1484
|
-
integration?: number;
|
|
1485
|
-
peaks?: NMRPeak1D[];
|
|
1486
|
-
}
|
|
1487
|
-
|
|
1488
1207
|
export declare type NMRSignal1DFromPrediction = MakeMandatory<NMRSignal1D, 'nbAtoms' | 'atoms' | 'diaIDs'> & {
|
|
1489
1208
|
statistics?: XRobustDistributionStats;
|
|
1490
1209
|
metadata?: HOSEPrediction;
|
|
@@ -1494,7 +1213,7 @@ export declare type NMRSignal1DWithAtomsAndDiaIDs = MakeMandatory<NMRSignal1D, '
|
|
|
1494
1213
|
|
|
1495
1214
|
export declare type NMRSignal1DWithId = MakeMandatory<NMRSignal1D, 'id'>;
|
|
1496
1215
|
|
|
1497
|
-
export declare interface NMRSignal2D<T extends
|
|
1216
|
+
export declare interface NMRSignal2D<T extends Peak2D = Peak2D> {
|
|
1498
1217
|
x: Signal2DProjection;
|
|
1499
1218
|
y: Signal2DProjection;
|
|
1500
1219
|
j?: {
|
|
@@ -1505,7 +1224,7 @@ export declare interface NMRSignal2D<T extends Peak2D_2 = Peak2D_2> {
|
|
|
1505
1224
|
kind?: string;
|
|
1506
1225
|
}
|
|
1507
1226
|
|
|
1508
|
-
export declare type NMRSignal2DWithID<T extends
|
|
1227
|
+
export declare type NMRSignal2DWithID<T extends Peak2D = Peak2D> = MakeMandatory<NMRSignal2D<T>, 'id'>;
|
|
1509
1228
|
|
|
1510
1229
|
export declare type NMRSignal2DWithId = MakeMandatory<NMRSignal2D, 'id'>;
|
|
1511
1230
|
|
|
@@ -1534,21 +1253,10 @@ declare interface NucleusType {
|
|
|
1534
1253
|
isotope: number;
|
|
1535
1254
|
}
|
|
1536
1255
|
|
|
1537
|
-
declare interface NumberField extends Field<number> {
|
|
1538
|
-
type: 'number';
|
|
1539
|
-
}
|
|
1540
|
-
|
|
1541
1256
|
declare type NumToNumFn = (x: number) => number;
|
|
1542
1257
|
|
|
1543
1258
|
declare type NUSDimension2 = FilterFactory<Entry2D, IndirectDimensionOptions> & Pick<NUSDimension2Options, 'name'>;
|
|
1544
1259
|
|
|
1545
|
-
declare interface NUSDimension2Options extends BaseFilter {
|
|
1546
|
-
name: 'nusDimension2';
|
|
1547
|
-
value: IndirectDimensionOptions;
|
|
1548
|
-
}
|
|
1549
|
-
|
|
1550
|
-
declare type ObjectKeys = 'id' | 'multiplicity' | 'js';
|
|
1551
|
-
|
|
1552
1260
|
export declare interface ObservedNucleusData {
|
|
1553
1261
|
/**
|
|
1554
1262
|
* nucleus to use as reference in the calculation of frequency
|
|
@@ -1560,6 +1268,11 @@ export declare interface ObservedNucleusData {
|
|
|
1560
1268
|
frequency: number;
|
|
1561
1269
|
}
|
|
1562
1270
|
|
|
1271
|
+
export declare interface OneDimensionalAssignment {
|
|
1272
|
+
score: number;
|
|
1273
|
+
assignment: NMRRangeWithIntegration[];
|
|
1274
|
+
}
|
|
1275
|
+
|
|
1563
1276
|
declare interface OneDOptions {
|
|
1564
1277
|
proton: FromTo;
|
|
1565
1278
|
carbon: FromTo;
|
|
@@ -1571,7 +1284,7 @@ export declare type OneLetterMultiplet = 's' | 'd' | 't' | 'q' | 'i' | 'h' | 'p'
|
|
|
1571
1284
|
|
|
1572
1285
|
export declare function optimizeSignals(data: DataXY, signals: Signal[], options: OptimizeSignalsOptions): {
|
|
1573
1286
|
delta: number;
|
|
1574
|
-
js:
|
|
1287
|
+
js: Jcoupling[];
|
|
1575
1288
|
shape: {
|
|
1576
1289
|
kind: "gaussian" | "lorentzian" | "pseudoVoigt" | "generalizedLorentzian";
|
|
1577
1290
|
fwhm: number;
|
|
@@ -1592,10 +1305,22 @@ export declare interface OptimizeSignalsOptions {
|
|
|
1592
1305
|
baseline?: number;
|
|
1593
1306
|
shape?: Shape1D;
|
|
1594
1307
|
parameters?: ParametersFromOptions;
|
|
1595
|
-
optimization?:
|
|
1308
|
+
optimization?: OptimizeSignalsOptionsOptimization;
|
|
1596
1309
|
simulation: SignalsToPointXYOptions;
|
|
1597
1310
|
}
|
|
1598
1311
|
|
|
1312
|
+
declare interface OptimizeSignalsOptionsDirectOptimization {
|
|
1313
|
+
kind: 'direct';
|
|
1314
|
+
options: Partial<Pick<DirectOptimizationOptions, DirectOptimizationOptionsDefaultsKeys>> & Omit<DirectOptimizationOptions, DirectOptimizationOptionsDefaultsKeys>;
|
|
1315
|
+
}
|
|
1316
|
+
|
|
1317
|
+
declare interface OptimizeSignalsOptionsLevenbergMarquardtOptimization {
|
|
1318
|
+
kind: 'lm';
|
|
1319
|
+
options: Partial<Pick<LevenbergMarquardtOptions, LevenbergMarquardtOptimizationOptionsDefaultsKeys>> & Omit<LevenbergMarquardtOptions, LevenbergMarquardtOptimizationOptionsDefaultsKeys>;
|
|
1320
|
+
}
|
|
1321
|
+
|
|
1322
|
+
export declare type OptimizeSignalsOptionsOptimization = OptimizeSignalsOptionsDirectOptimization | OptimizeSignalsOptionsLevenbergMarquardtOptimization;
|
|
1323
|
+
|
|
1599
1324
|
export declare interface OptionsPeaksFilterImpurities {
|
|
1600
1325
|
/**
|
|
1601
1326
|
* Solvent name.
|
|
@@ -1777,34 +1502,12 @@ declare interface ParsedShift {
|
|
|
1777
1502
|
value: number;
|
|
1778
1503
|
}
|
|
1779
1504
|
|
|
1780
|
-
export declare interface Peak1D extends Omit<NMRPeak1D, 'id'>, BasePeak {
|
|
1781
|
-
originalX?: number;
|
|
1782
|
-
}
|
|
1783
|
-
|
|
1784
|
-
export declare interface Peak2D extends BasePeak {
|
|
1785
|
-
x: number;
|
|
1786
|
-
y: number;
|
|
1787
|
-
z: number;
|
|
1788
|
-
originalX?: number;
|
|
1789
|
-
originalY?: number;
|
|
1790
|
-
originalZ?: number;
|
|
1791
|
-
width?: number | {
|
|
1792
|
-
x: number;
|
|
1793
|
-
y: number;
|
|
1794
|
-
};
|
|
1795
|
-
}
|
|
1796
|
-
|
|
1797
1505
|
export declare interface Peak2DSeries {
|
|
1798
1506
|
x: number[];
|
|
1799
1507
|
y: number[];
|
|
1800
1508
|
z: number[];
|
|
1801
1509
|
}
|
|
1802
1510
|
|
|
1803
|
-
export declare interface Peaks {
|
|
1804
|
-
values: Peak1D[];
|
|
1805
|
-
options: any;
|
|
1806
|
-
}
|
|
1807
|
-
|
|
1808
1511
|
/**
|
|
1809
1512
|
* Filters impurities from a list of NMR peaks based on the specified options.
|
|
1810
1513
|
* @template T - The type of NMR peaks.
|
|
@@ -1864,62 +1567,10 @@ export declare interface PeaksToXYOptions extends OptionsSG1D {
|
|
|
1864
1567
|
|
|
1865
1568
|
export declare function peakToXY(peak: NMRPeak1D, options: PeaksToXYOptions): DataXY<Float64Array<ArrayBufferLike>>;
|
|
1866
1569
|
|
|
1867
|
-
declare interface PhaseCorrection {
|
|
1868
|
-
mode?: string;
|
|
1869
|
-
ph0?: number;
|
|
1870
|
-
ph1?: number;
|
|
1871
|
-
}
|
|
1872
|
-
|
|
1873
1570
|
declare type PhaseCorrection1D = FilterFactory<Entry1D, PhaseCorrection1DOptions> & Pick<PhaseCorrection1DFilterOptions, 'name'>;
|
|
1874
1571
|
|
|
1875
|
-
declare interface PhaseCorrection1DFilterOptions extends BaseFilter {
|
|
1876
|
-
name: 'phaseCorrection';
|
|
1877
|
-
value: PhaseCorrection1DOptions;
|
|
1878
|
-
}
|
|
1879
|
-
|
|
1880
|
-
export declare interface PhaseCorrection1DOptions {
|
|
1881
|
-
absolute?: boolean;
|
|
1882
|
-
ph0?: number;
|
|
1883
|
-
ph1?: number;
|
|
1884
|
-
}
|
|
1885
|
-
|
|
1886
1572
|
declare type PhaseCorrection2D = FilterFactory<Entry2D, PhaseCorrectionTwoDFilter> & Pick<PhaseCorrection2DOptions, 'name'>;
|
|
1887
1573
|
|
|
1888
|
-
declare interface PhaseCorrection2DOptions extends BaseFilter {
|
|
1889
|
-
name: 'phaseCorrectionTwoDimensions';
|
|
1890
|
-
value: PhaseCorrectionTwoDFilter;
|
|
1891
|
-
}
|
|
1892
|
-
|
|
1893
|
-
declare interface PhaseCorrection_2 {
|
|
1894
|
-
mode?: string;
|
|
1895
|
-
ph0?: number;
|
|
1896
|
-
ph1?: number;
|
|
1897
|
-
}
|
|
1898
|
-
|
|
1899
|
-
declare interface PhaseCorrectionHorizontalOptions {
|
|
1900
|
-
ph0: number;
|
|
1901
|
-
ph1: number;
|
|
1902
|
-
}
|
|
1903
|
-
|
|
1904
|
-
declare interface PhaseCorrectionTwoDFilter extends PhaseCorrectionTwoDOptions {
|
|
1905
|
-
automatic?: AutoPhaseCorrection2D;
|
|
1906
|
-
}
|
|
1907
|
-
|
|
1908
|
-
export declare interface PhaseCorrectionTwoDOptions {
|
|
1909
|
-
horizontal?: PhaseCorrectionHorizontalOptions;
|
|
1910
|
-
vertical?: PhaseCorrectionVerticalOptions;
|
|
1911
|
-
}
|
|
1912
|
-
|
|
1913
|
-
declare type PhaseCorrectionVerticalOptions = PhaseCorrectionHorizontalOptions & {
|
|
1914
|
-
quad?: 'imag' | 'real';
|
|
1915
|
-
};
|
|
1916
|
-
|
|
1917
|
-
export declare interface PolynomialOptions {
|
|
1918
|
-
zones: BaselineCorrectionZone[];
|
|
1919
|
-
algorithm: 'polynomial';
|
|
1920
|
-
degree: number;
|
|
1921
|
-
}
|
|
1922
|
-
|
|
1923
1574
|
declare interface PopulationInput {
|
|
1924
1575
|
id: ID;
|
|
1925
1576
|
pid: ID;
|
|
@@ -2227,21 +1878,8 @@ declare interface PredictSpectraResult {
|
|
|
2227
1878
|
}>;
|
|
2228
1879
|
}
|
|
2229
1880
|
|
|
2230
|
-
declare type Properties = ListField | SelectField | StringField | NumberField | BooleanField | LabelField;
|
|
2231
|
-
|
|
2232
1881
|
export declare const protonImpurities: DatabaseNMREntry[];
|
|
2233
1882
|
|
|
2234
|
-
declare interface Range_2 extends Omit<NMRRange, 'signals' | 'id'> {
|
|
2235
|
-
id: string;
|
|
2236
|
-
originalFrom?: number;
|
|
2237
|
-
originalTo?: number;
|
|
2238
|
-
absolute: number;
|
|
2239
|
-
signals: Signal1D[];
|
|
2240
|
-
integration: number;
|
|
2241
|
-
nbAtoms?: number;
|
|
2242
|
-
}
|
|
2243
|
-
export { Range_2 as Range }
|
|
2244
|
-
|
|
2245
1883
|
export declare function rangeFromSignal(signal: NMRSignal1D, options?: RangeFromSignalOptions): {
|
|
2246
1884
|
from: number;
|
|
2247
1885
|
to: number;
|
|
@@ -2266,11 +1904,6 @@ export declare interface RangeFromSignalOptions {
|
|
|
2266
1904
|
|
|
2267
1905
|
declare type RangeFullfiled = MakeMandatory<NMRRange, 'integration' | 'signals' | 'id'>;
|
|
2268
1906
|
|
|
2269
|
-
export declare interface Ranges {
|
|
2270
|
-
values: Range_2[];
|
|
2271
|
-
options: SumOptions;
|
|
2272
|
-
}
|
|
2273
|
-
|
|
2274
1907
|
export declare function rangesToACS(ranges: NMRRange[], options?: RangesToACSOptions): string;
|
|
2275
1908
|
|
|
2276
1909
|
export declare interface RangesToACSOptions {
|
|
@@ -2407,51 +2040,19 @@ export declare interface ResurrectOptions {
|
|
|
2407
2040
|
logger?: Logger;
|
|
2408
2041
|
}
|
|
2409
2042
|
|
|
2410
|
-
declare interface SelectField extends Field<any> {
|
|
2411
|
-
type: 'select';
|
|
2412
|
-
choices: any[];
|
|
2413
|
-
}
|
|
2414
|
-
|
|
2415
2043
|
declare function setNbAtoms(range: Range_2, signalIndex?: number): void;
|
|
2416
2044
|
|
|
2417
2045
|
declare type Shape1DWithFWHM = Omit<Shape1D, 'fwhm'> & {
|
|
2418
2046
|
fwhm: number;
|
|
2419
2047
|
};
|
|
2420
2048
|
|
|
2421
|
-
export declare interface Shapes {
|
|
2422
|
-
exponential?: ShapesFactory<ExponentialOptions>;
|
|
2423
|
-
sineBell?: ShapesFactory<SineBellOptions>;
|
|
2424
|
-
sineSquare?: ShapesFactory<SineSquareOptions>;
|
|
2425
|
-
traf?: ShapesFactory<TrafOptions>;
|
|
2426
|
-
gaussian?: ShapesFactory<GaussianOptions>;
|
|
2427
|
-
}
|
|
2428
|
-
|
|
2429
|
-
declare interface ShapesFactory<Options> {
|
|
2430
|
-
apply: boolean;
|
|
2431
|
-
options: Options;
|
|
2432
|
-
}
|
|
2433
|
-
|
|
2434
2049
|
declare type Shift2DX = FilterFactory<Entry2D, Shift2DXOptions> & Pick<Shift2DXFilterOptions, 'name'>;
|
|
2435
2050
|
|
|
2436
|
-
declare
|
|
2437
|
-
name: 'shift2DX';
|
|
2438
|
-
value: Shift2DXOptions;
|
|
2439
|
-
}
|
|
2440
|
-
|
|
2441
|
-
declare interface Shift2DXOptions {
|
|
2442
|
-
shift: number;
|
|
2443
|
-
}
|
|
2051
|
+
declare type Shift2DXOptions = Shift2DXFilterOptions['value'];
|
|
2444
2052
|
|
|
2445
2053
|
declare type Shift2DY = FilterFactory<Entry2D, Shift2DYOptions> & Pick<Shift2DYFilterOptions, 'name'>;
|
|
2446
2054
|
|
|
2447
|
-
declare
|
|
2448
|
-
name: 'shift2DY';
|
|
2449
|
-
value: Shift2DYOptions;
|
|
2450
|
-
}
|
|
2451
|
-
|
|
2452
|
-
declare interface Shift2DYOptions {
|
|
2453
|
-
shift: number;
|
|
2454
|
-
}
|
|
2055
|
+
declare type Shift2DYOptions = Shift2DYFilterOptions['value'];
|
|
2455
2056
|
|
|
2456
2057
|
declare interface ShiftGroupEntry {
|
|
2457
2058
|
id: string;
|
|
@@ -2497,41 +2098,18 @@ declare type ShiftTarget = 'origin' | 'current';
|
|
|
2497
2098
|
|
|
2498
2099
|
declare type ShiftX = FilterFactory<Entry1D, ShiftXOptions> & Pick<ShiftXFilterOptions, 'name'>;
|
|
2499
2100
|
|
|
2500
|
-
declare interface ShiftXFilterOptions extends BaseFilter {
|
|
2501
|
-
name: 'shiftX';
|
|
2502
|
-
value: ShiftXOptions;
|
|
2503
|
-
}
|
|
2504
|
-
|
|
2505
|
-
declare interface ShiftXOptions {
|
|
2506
|
-
shift: number;
|
|
2507
|
-
}
|
|
2508
|
-
|
|
2509
2101
|
export declare interface Signal extends NMRSignal1D {
|
|
2510
2102
|
intensity?: number;
|
|
2511
2103
|
shape?: Shape1D;
|
|
2512
2104
|
parameters?: ParametersFromSignal;
|
|
2513
2105
|
}
|
|
2514
2106
|
|
|
2515
|
-
export declare interface Signal1D extends Required<Pick<NMRSignal1D, ObjectKeys>>, Omit<NMRSignal1D, ObjectKeys> {
|
|
2516
|
-
originalDelta?: number;
|
|
2517
|
-
}
|
|
2518
|
-
|
|
2519
2107
|
declare type Signal1DWidthDiaID = MakeMandatory<NMRSignal1D, 'diaIDs'>;
|
|
2520
2108
|
|
|
2521
2109
|
declare type Signal1DWidthJsAndDiaID = Omit<Signal1DWidthDiaID, 'js'> & {
|
|
2522
2110
|
js: JcouplingFromPrediction[];
|
|
2523
2111
|
};
|
|
2524
2112
|
|
|
2525
|
-
export declare interface Signal2D extends Signal_2 {
|
|
2526
|
-
sign?: number;
|
|
2527
|
-
x: SignalAxis;
|
|
2528
|
-
y: SignalAxis;
|
|
2529
|
-
peaks?: Peak2D[];
|
|
2530
|
-
j?: {
|
|
2531
|
-
pathLength?: number | FromTo;
|
|
2532
|
-
};
|
|
2533
|
-
}
|
|
2534
|
-
|
|
2535
2113
|
export declare interface Signal2DProjection {
|
|
2536
2114
|
nucleus?: string;
|
|
2537
2115
|
delta: number;
|
|
@@ -2540,18 +2118,6 @@ export declare interface Signal2DProjection {
|
|
|
2540
2118
|
diaIDs?: string[];
|
|
2541
2119
|
}
|
|
2542
2120
|
|
|
2543
|
-
declare interface Signal_2 {
|
|
2544
|
-
id: string;
|
|
2545
|
-
kind?: string;
|
|
2546
|
-
}
|
|
2547
|
-
|
|
2548
|
-
declare interface SignalAxis {
|
|
2549
|
-
delta: number;
|
|
2550
|
-
nbAtoms?: number;
|
|
2551
|
-
diaIDs?: string[];
|
|
2552
|
-
originalDelta: number;
|
|
2553
|
-
}
|
|
2554
|
-
|
|
2555
2121
|
/**
|
|
2556
2122
|
* Join couplings smaller than a defined tolerance.
|
|
2557
2123
|
* The resulting coupling should be an average of the existing one.
|
|
@@ -2596,12 +2162,7 @@ export declare function signalMultiplicityPattern(signal: NMRSignal1D, options?:
|
|
|
2596
2162
|
acsFormat?: boolean;
|
|
2597
2163
|
}): string;
|
|
2598
2164
|
|
|
2599
|
-
declare type SignalProcessing = FilterFactory<Entry1D, MatrixOptions
|
|
2600
|
-
|
|
2601
|
-
declare interface SignalProcessingFilter extends BaseFilter {
|
|
2602
|
-
name: 'signalProcessing';
|
|
2603
|
-
value: MatrixOptions;
|
|
2604
|
-
}
|
|
2165
|
+
declare type SignalProcessing = FilterFactory<Entry1D, MatrixOptions<FilterOptions>> & Pick<SignalProcessingFilter, 'name'>;
|
|
2605
2166
|
|
|
2606
2167
|
export declare function signals2DToZ(signals: NMRSignal2D[], options?: Signals2DToZOptions): {
|
|
2607
2168
|
minX: number;
|
|
@@ -2799,23 +2360,11 @@ declare interface SineBell<ShapeOption = SineBellOptions> {
|
|
|
2799
2360
|
options: ShapeOption;
|
|
2800
2361
|
}
|
|
2801
2362
|
|
|
2802
|
-
declare interface SineBellOptions {
|
|
2803
|
-
/**
|
|
2804
|
-
* Specifies the starting point of the sine-bell in units of pi radians.
|
|
2805
|
-
* Common values are 0.0 (for a sine window which starts height at 0.0) and
|
|
2806
|
-
* 0.5 (for a cosine window, which starts at height 1.0).
|
|
2807
|
-
* @default 0
|
|
2808
|
-
*/
|
|
2809
|
-
offset: number;
|
|
2810
|
-
}
|
|
2811
|
-
|
|
2812
2363
|
declare interface SineSquare<ShapeOption = SineBellOptions> {
|
|
2813
2364
|
kind: 'sineSquare';
|
|
2814
2365
|
options: ShapeOption;
|
|
2815
2366
|
}
|
|
2816
2367
|
|
|
2817
|
-
declare type SineSquareOptions = Omit<SineBellOptions, 'exponent'>;
|
|
2818
|
-
|
|
2819
2368
|
export declare type SolventImpurities = Record<string, Impurity>;
|
|
2820
2369
|
|
|
2821
2370
|
export declare function solventSuppression<T extends NMRPeak1D>(peakList: T[], solvent: NMRSignal1D[], options?: {
|
|
@@ -2911,42 +2460,8 @@ export declare interface SplitSpinSystemOptions {
|
|
|
2911
2460
|
maxClusterSize?: number;
|
|
2912
2461
|
}
|
|
2913
2462
|
|
|
2914
|
-
declare interface StringField extends Field<string> {
|
|
2915
|
-
type: 'string';
|
|
2916
|
-
}
|
|
2917
|
-
|
|
2918
|
-
export declare interface SumOptions {
|
|
2919
|
-
/**
|
|
2920
|
-
* @default true
|
|
2921
|
-
*/
|
|
2922
|
-
isSumConstant: boolean;
|
|
2923
|
-
/**
|
|
2924
|
-
* If you force the "sum" the mf should not be exists any more otherwise if mf is exists the "sum" must be null or undefined
|
|
2925
|
-
* @default undefined
|
|
2926
|
-
*/
|
|
2927
|
-
sum: number | undefined;
|
|
2928
|
-
/**
|
|
2929
|
-
* @default true
|
|
2930
|
-
*/
|
|
2931
|
-
sumAuto: boolean;
|
|
2932
|
-
/**
|
|
2933
|
-
* mf will be set automatically for the first time based on the first molecules unless the user change it
|
|
2934
|
-
* example 'C10H20O3'
|
|
2935
|
-
*/
|
|
2936
|
-
mf?: string;
|
|
2937
|
-
/**
|
|
2938
|
-
* key of the selected molecule
|
|
2939
|
-
*/
|
|
2940
|
-
moleculeId?: string;
|
|
2941
|
-
}
|
|
2942
|
-
|
|
2943
2463
|
declare type SymmetrizeCosyLike = FilterFactory<Entry2D, Record<string, never>> & Pick<SymmetrizeCosyLikeOptions, 'name'>;
|
|
2944
2464
|
|
|
2945
|
-
declare interface SymmetrizeCosyLikeOptions extends BaseFilter {
|
|
2946
|
-
name: 'symmetrizeCosyLike';
|
|
2947
|
-
value: Record<string, never>;
|
|
2948
|
-
}
|
|
2949
|
-
|
|
2950
2465
|
declare class T1Regression extends BaseRegression {
|
|
2951
2466
|
fullMagnetization: number;
|
|
2952
2467
|
relaxationT1: number;
|
|
@@ -2961,13 +2476,6 @@ declare interface Traf<ShapeOption = TrafOptions> {
|
|
|
2961
2476
|
options: ShapeOption;
|
|
2962
2477
|
}
|
|
2963
2478
|
|
|
2964
|
-
declare interface TrafOptions {
|
|
2965
|
-
/**
|
|
2966
|
-
* line broadening value in Hz, a negative value will invert the shape
|
|
2967
|
-
*/
|
|
2968
|
-
lineBroadening: number;
|
|
2969
|
-
}
|
|
2970
|
-
|
|
2971
2479
|
/**
|
|
2972
2480
|
* convert from pattern name to only one letter abbreviation or any supported abbreviation to pattern name.
|
|
2973
2481
|
* @param name - pattern name or abbreviation.
|
|
@@ -3059,7 +2567,7 @@ declare function unlink(range: Range_2, options?: UnlinkOptions): Range_2;
|
|
|
3059
2567
|
* @param data
|
|
3060
2568
|
* @param options
|
|
3061
2569
|
*/
|
|
3062
|
-
export declare function xyAutoRangesPicking(data: DataXY<Float64Array>, options: OptionsXYAutoRangesPicking):
|
|
2570
|
+
export declare function xyAutoRangesPicking(data: DataXY<Float64Array>, options: OptionsXYAutoRangesPicking): NMRRange[];
|
|
3063
2571
|
|
|
3064
2572
|
/**
|
|
3065
2573
|
* Estimate the diffusion coefficient of an independent component by fitting of imput data with the Stejskal–Tanner equation.
|
|
@@ -3077,11 +2585,13 @@ declare function unlink(range: Range_2, options?: UnlinkOptions): Range_2;
|
|
|
3077
2585
|
signalAbsenseDiffussion: number;
|
|
3078
2586
|
};
|
|
3079
2587
|
|
|
3080
|
-
export declare function xyCalculateT1(data: DataXY, options?: CalculateT1Options):
|
|
2588
|
+
export declare function xyCalculateT1(data: DataXY, options?: CalculateT1Options): XYCalculateT1Return;
|
|
2589
|
+
|
|
2590
|
+
declare interface XYCalculateT1Return {
|
|
3081
2591
|
relaxationT1: number;
|
|
3082
2592
|
fullMagnetization: number;
|
|
3083
2593
|
regression: T1Regression;
|
|
3084
|
-
}
|
|
2594
|
+
}
|
|
3085
2595
|
|
|
3086
2596
|
export declare function xyGetPivot(data: DataXY<Float64Array>, options?: {
|
|
3087
2597
|
thresholdFactor?: number;
|
|
@@ -3120,7 +2630,7 @@ declare function unlink(range: Range_2, options?: UnlinkOptions): Range_2;
|
|
|
3120
2630
|
*/
|
|
3121
2631
|
export declare function xyzAutoPhaseCorrection(data: NmrData2DFt, options?: AutoPhaseCorrection2D): Required<PhaseCorrectionTwoDOptions>;
|
|
3122
2632
|
|
|
3123
|
-
export declare function xyzAutoSignalsPicking(spectraData: NmrData2DContent, options: XYZAutoSignalsPickingOptions): NMRSignal2DWithID<
|
|
2633
|
+
export declare function xyzAutoSignalsPicking(spectraData: NmrData2DContent, options: XYZAutoSignalsPickingOptions): NMRSignal2DWithID<Peak2D & {
|
|
3124
2634
|
id: string;
|
|
3125
2635
|
}>[];
|
|
3126
2636
|
|
|
@@ -3238,7 +2748,9 @@ declare function unlink(range: Range_2, options?: UnlinkOptions): Range_2;
|
|
|
3238
2748
|
kernel?: GetKernelOptions;
|
|
3239
2749
|
}
|
|
3240
2750
|
|
|
3241
|
-
export declare function xyzJResAnalyzer(signals: NMRSignal2D[], options?: XYZJResAnalyzerOptions):
|
|
2751
|
+
export declare function xyzJResAnalyzer(signals: NMRSignal2D[], options?: XYZJResAnalyzerOptions): NMRZoneWithID_2[] | (NMRSignal2D<Peak2D> & {
|
|
2752
|
+
id: string;
|
|
2753
|
+
})[];
|
|
3242
2754
|
|
|
3243
2755
|
declare interface XYZJResAnalyzerOptions extends CompilePatternOptions {
|
|
3244
2756
|
/**
|
|
@@ -3264,53 +2776,13 @@ declare function unlink(range: Range_2, options?: UnlinkOptions): Range_2;
|
|
|
3264
2776
|
|
|
3265
2777
|
declare type ZeroFillingDimension1 = FilterFactory<Entry2D, ZeroFillingOptions> & Pick<ZeroFillingDimension1Options, 'name'>;
|
|
3266
2778
|
|
|
3267
|
-
declare interface ZeroFillingDimension1Options extends BaseFilter {
|
|
3268
|
-
name: 'zeroFillingDimension1';
|
|
3269
|
-
value: ZeroFillingOptions;
|
|
3270
|
-
}
|
|
3271
|
-
|
|
3272
2779
|
declare type ZeroFillingDimension2 = FilterFactory<Entry2D, ZeroFillingOptions> & Pick<ZeroFillingDimension2Options, 'name'>;
|
|
3273
2780
|
|
|
3274
|
-
declare interface ZeroFillingDimension2Options extends BaseFilter {
|
|
3275
|
-
name: 'zeroFillingDimension2';
|
|
3276
|
-
value: ZeroFillingOptions;
|
|
3277
|
-
}
|
|
3278
|
-
|
|
3279
|
-
declare interface ZeroFillingFilterOptions extends BaseFilter {
|
|
3280
|
-
name: 'zeroFilling';
|
|
3281
|
-
value: ZeroFillingOptions;
|
|
3282
|
-
}
|
|
3283
|
-
|
|
3284
|
-
export declare interface ZeroFillingOptions {
|
|
3285
|
-
nbPoints: number;
|
|
3286
|
-
}
|
|
3287
|
-
|
|
3288
|
-
export declare interface Zone {
|
|
3289
|
-
id: string;
|
|
3290
|
-
x: ZoneAxis;
|
|
3291
|
-
y: ZoneAxis;
|
|
3292
|
-
signals: Signal2D[];
|
|
3293
|
-
kind?: string;
|
|
3294
|
-
assignment?: string;
|
|
3295
|
-
}
|
|
3296
|
-
|
|
3297
2781
|
export declare interface Zone2DError {
|
|
3298
2782
|
x: number;
|
|
3299
2783
|
y: number;
|
|
3300
2784
|
}
|
|
3301
2785
|
|
|
3302
|
-
declare interface ZoneAxis extends FromTo {
|
|
3303
|
-
nbAtoms?: number;
|
|
3304
|
-
diaIDs?: string[];
|
|
3305
|
-
originalFrom?: number;
|
|
3306
|
-
originalTo?: number;
|
|
3307
|
-
}
|
|
3308
|
-
|
|
3309
|
-
export declare interface Zones {
|
|
3310
|
-
values: Zone[];
|
|
3311
|
-
options?: any;
|
|
3312
|
-
}
|
|
3313
|
-
|
|
3314
2786
|
|
|
3315
2787
|
export * from "gyromagnetic-ratio";
|
|
3316
2788
|
|