@zakodium/nmr-types 0.5.26 → 0.5.28
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-types.d.ts +515 -457
- package/package.json +2 -2
package/dist/nmr-types.d.ts
CHANGED
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@@ -705,471 +705,529 @@ export declare interface PolynomialOptions {
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}
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/**
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*
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*
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* Information produced by processing operators.
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* Plugins are able to use declaration merging on this interface.
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* All properties in this interface must be optional so empty object is supported.
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*
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*
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declare type Properties = ListField | SelectField | StringField | NumberField | BooleanField | LabelField;
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export declare interface Range extends Omit<NMRRange, 'signals' | 'id'> {
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id: string;
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originalFrom?: number;
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originalTo?: number;
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absolute: number;
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signals: Signal1D[];
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integration: number;
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}
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export declare interface Ranges {
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values: Range[];
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options: SumOptions;
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}
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declare interface SelectField extends Field<any> {
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type: 'select';
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choices: any[];
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}
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export declare type Shape1DWithFWHM = Omit<NMRShape1D, 'fwhm'> & {
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fwhm: number;
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};
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export declare interface Shapes {
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exponential?: ShapesFactory<ExponentialOptions>;
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sineBell?: ShapesFactory<SineBellOptions>;
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sineSquare?: ShapesFactory<SineSquareOptions>;
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traf?: ShapesFactory<TrafOptions>;
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gaussian?: ShapesFactory<GaussianOptions>;
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}
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declare interface ShapesFactory<Options> {
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apply: boolean;
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options: Options;
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}
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export declare interface Shift2DXFilterOptions extends BaseFilter {
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name: 'shift2DX';
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value: Shift2DXOptions;
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}
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declare interface Shift2DXOptions {
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shift: number;
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}
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export declare interface Shift2DYFilterOptions extends BaseFilter {
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name: 'shift2DY';
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value: Shift2DYOptions;
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}
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declare interface Shift2DYOptions {
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shift: number;
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}
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export declare interface ShiftXFilterOptions extends BaseFilter {
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name: 'shiftX';
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value: ShiftXOptions;
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}
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export declare interface ShiftXOptions {
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shift: number;
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}
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export declare interface Signal {
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id: string;
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kind?: SignalKind;
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}
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export declare interface Signal1D extends Required<Pick<NMRSignal1D, ObjectKeys>>, Omit<NMRSignal1D, ObjectKeys> {
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originalDelta?: number;
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}
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export declare interface Signal2D extends Signal {
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sign?: number;
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x: SignalAxis;
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y: SignalAxis;
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peaks?: Peak2D[];
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j?: {
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pathLength?: number | FromTo;
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};
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}
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declare interface SignalAxis {
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delta: number;
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nbAtoms?: number;
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diaIDs?: string[];
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originalDelta: number;
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}
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export declare type SignalKind = 'unspecified' | 'unknown' | 'signal' | 'residualSolvent' | 'reference' | 'nmrSolvent' | 'impurity' | 'standard' | 'artifact' | 'p1' | 'p2' | 'p3';
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export declare interface SignalProcessingFilter extends BaseFilter {
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name: 'signalProcessing';
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value: MatrixOptions<FilterOptions>;
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}
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export declare interface SineBellOptions {
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/**
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* Specifies the starting point of the sine-bell in units of pi radians.
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* Common values are 0.0 (for a sine window which starts height at 0.0) and
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* 0.5 (for a cosine window, which starts at height 1.0).
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* @default 0
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*/
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offset: number;
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}
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export declare type SineSquareOptions = Omit<SineBellOptions, 'exponent'>;
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export declare type Spectra = Spectrum[];
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export declare type Spectrum = Spectrum1D | Spectrum2D;
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export declare interface Spectrum1D extends BaseSpectrum {
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/**
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* Contains processed data.
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*
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* originalData -> processing pipeline -> data
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*/
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data: NmrData1D;
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/**
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* Original data extracted from the use data files like jcamp / bruker and so-on.
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*/
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originalData: NmrData1D;
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peaks: Peaks;
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display: Display1D;
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integrals: Integrals;
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ranges: Ranges;
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info: Info1D;
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originalInfo: Info1D;
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filters: Filter1DEntry[];
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/**
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* EXPERIMENTAL type declaration.
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* Can change anytime without migration.
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*/
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processings?: Array<Spectrum1DProcessingTypeRegistry[keyof Spectrum1DProcessingTypeRegistry]>;
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}
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853
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/**
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* Registry of all the 1d spectrum processing operations.
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* Each plugin adding operator for 1d spectrum processing should register their types here with declaration merging.
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*
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* Use the operatorId as the key, and SpectrumProcessingOperation<Settings, Options> as value.
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* The purpose of this interface is to allow easier communication between processing operators,
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* because some operators depends on other operators (ex: fft behavior change if digitalFilter is applied or not).
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* Other spectrum features can depend on other operator results.
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* Like peak, range and integrals depends on shiftX.
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*
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*
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* Due to immer-js behavior, structuredClone is not usable on immer proxy (draft in reducer).
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* So, Filters1DManagers / Filters2DManagers uses `{ ...originalProcessingInfo }` to reset.
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* Try as much as possible to have only one level deep properties in this interface, or provide a way to deep slice this interface in filters managers.
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*
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*
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*
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* declare module '@zakodium/nmr-types' {
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* interface Spectrum1DProcessingTypeRegistry {
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* 'my-package#myOperator': SpectrumProcessingOperation<MyOperatorSettings, MyOperatorOptions>;
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* }
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* }
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* ```
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* nmrium-oss processings managements should not face this issue, because processing does not happen during a reducer action.
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* And spectrum are sliced before processing.
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*/
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export declare interface
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SpectrumProcessingOperation<unknown, unknown>> {
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}
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export declare type Spectrum1DSource = Partial<Spectrum1D>;
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export declare interface Spectrum2D extends BaseSpectrum {
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zones: Zones;
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export declare interface ProcessingInfo1D {
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/**
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*
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*
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* originalData -> processing pipeline -> data
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*/
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data: NmrData2D;
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info: Info2D;
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originalInfo: Info2D;
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display: Display2D;
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/**
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* Original data extracted from the use data files like jcamp / bruker and so-on.
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*/
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originalData: NmrData2D;
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filters: Filter2DEntry[];
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/**
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* EXPERIMENTAL type declaration.
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* Can change anytime without migration.
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*/
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processings?: Array<Spectrum2DProcessingTypeRegistry[keyof Spectrum2DProcessingTypeRegistry]>;
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}
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/**
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* Registry of all the 2d spectrum processing operations.
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* Each plugin adding operator for 2d spectrum processing should register their types here with declaration merging.
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*
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* Use the operatorId as the key, and SpectrumProcessingOperation<Settings, Options> as value.
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*
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* Spectrum2D type definition uses `processings?: Array<Spectrum2DProcessingTypeRegistry[keyof Spectrum2DProcessingTypeRegistry]>;`
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*
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* @example
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* ```ts
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* declare module '@zakodium/nmr-types' {
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* interface Spectrum2DProcessingTypeRegistry {
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* 'my-package#myOperator': SpectrumProcessingOperation<MyOperatorSettings, MyOperatorOptions>;
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* }
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* }
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* ```
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*/
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export declare interface Spectrum2DProcessingTypeRegistry extends Record<string & {}, // string only break auto complete
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SpectrumProcessingOperation<unknown, unknown>> {
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}
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export declare type Spectrum2DSource = Partial<Spectrum2D>;
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/**
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* A ProcessingOperation is a step in the processing pipeline.
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* A ProcessingOperation can have no options: `ProcessingOperation<undefined>`.
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* ProcessingOperation are stored in NMRiumState spectra in the processing field.
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*/
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export declare interface SpectrumProcessingOperation<Settings, Options> {
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/**
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* Unique identifier of the operation in the pipeline.
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* React frontend constraint.
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*/
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uid: string;
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/**
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* `id` of the operator registered in the core processing registry.
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*/
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operatorId: ProcessingOperatorId;
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/**
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939
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* User Parameters for the operation.
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*/
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settings: Settings;
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/**
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* Computed Parameters for the operation.
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* Computed from settings and the spectrum.
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*
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* If `undefined`, options should be computed.
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*/
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options: Options | undefined;
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/**
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* Whether the operation is enabled or not.
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*/
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enabled: boolean;
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/**
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* Error produced by the operation.
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*/
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error: undefined | string;
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}
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958
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959
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export declare interface SpectrumProcessingOperator<SchemaSettings extends ZodType | null, SchemaOptions extends ZodType | null> {
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/**
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* Unique identifier (across the core operators registry) for the operation.
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* Developer-readable, camelCase, package name as prefix.
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*
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* @example `@zakodium/nmrium-private-plugins#baselineCorrection`
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*/
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id: ProcessingOperatorId;
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967
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/**
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* Ensure the settings are valid for the operation.
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* `null` if the operation doesn't need settings.
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*/
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schemaSettings: SchemaSettings;
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/**
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* Ensure the options are valid for the operation.
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* `null` if the operation doesn't need options, it implies `apply` will always receive `null` as options.
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*/
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schemaOptions: SchemaOptions;
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/**
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* Each operator should define the default settings of operation.
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* It generally depends on spectrum.
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980
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*/
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getDefaultSettings: (spectrum: Spectrum) => SchemaSettings extends ZodType ? z.output<SchemaSettings> : null;
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/**
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983
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* Function that takes the spectrum in the state of the current pipeline step,
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* the operation’s settings, and returns options to apply the operation.
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*/
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computeOptions: (spectrum: Spectrum, settings: z.output<SchemaSettings>) => SchemaOptions extends ZodType ? z.output<SchemaOptions> : null;
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987
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/**
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* Returns whether the operation can be applied on given data.
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989
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*
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990
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* @param data
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*/
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isApplicable: (spectrum: Spectrum) => boolean;
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993
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/**
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994
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* Function that applies the operation to the spectrum given the options.
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*/
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apply: (spectrum: Spectrum, options: z.output<SchemaOptions>) => Spectrum;
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997
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/**
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998
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* Hints to the caller that the operation will modify the data domain (either x, y, or both),
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999
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* requiring to reset it in the UI.
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1000
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*/
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1001
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domainUpdateRules: DomainUpdateRules;
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1002
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}
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1003
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1004
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export declare interface SpectrumProcessingOperatorTypeRegistry extends Record<string & {}, SpectrumProcessingOperator<ZodType | null, ZodType | null>> {
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1005
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}
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1006
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-
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1007
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/**
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1008
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* Registry of all spectrum processing operations.
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1009
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* Use it as a getter from operator id.
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*
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1011
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* Dedicated Spectrum1DProcessingTypeRegistry and Spectrum2DProcessingTypeRegistry are needed to fulfill Spectrum1D and Spectrum2D type definition.
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1012
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*
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1013
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* Plugin developers should not use declaration merging on this interface.
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1014
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*/
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1015
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export declare interface SpectrumProcessingTypeRegistry extends Spectrum1DProcessingTypeRegistry, Spectrum2DProcessingTypeRegistry {
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1016
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}
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1017
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1018
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export declare type SpectrumSource = 'prediction' | 'database' | 'unknown';
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1019
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declare interface StringField extends Field<string> {
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1021
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type: 'string';
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}
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1023
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-
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1024
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export declare interface SumOptions {
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/**
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1026
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* @default true
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1027
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*/
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|
-
isSumConstant: boolean;
|
|
1029
|
-
/**
|
|
1030
|
-
* 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
|
|
1031
|
-
* @default undefined
|
|
1032
|
-
*/
|
|
1033
|
-
sum: number | undefined;
|
|
1034
|
-
/**
|
|
1035
|
-
* @default true
|
|
1036
|
-
*/
|
|
1037
|
-
sumAuto: boolean;
|
|
1038
|
-
/**
|
|
1039
|
-
* mf will be set automatically for the first time based on the first molecules unless the user change it
|
|
1040
|
-
* example 'C10H20O3'
|
|
1041
|
-
*/
|
|
1042
|
-
mf?: string;
|
|
1043
|
-
/**
|
|
1044
|
-
* key of the selected molecule
|
|
1045
|
-
*/
|
|
1046
|
-
moleculeId?: string;
|
|
1047
|
-
}
|
|
1048
|
-
|
|
1049
|
-
export declare interface SymmetrizeCosyLikeOptions extends BaseFilter {
|
|
1050
|
-
name: 'symmetrizeCosyLike';
|
|
1051
|
-
value: Record<string, never>;
|
|
1052
|
-
}
|
|
1053
|
-
|
|
1054
|
-
export declare interface TrafOptions {
|
|
1055
|
-
/**
|
|
1056
|
-
* line broadening value in Hz, a negative value will invert the shape
|
|
1057
|
-
*/
|
|
1058
|
-
lineBroadening: number;
|
|
1059
|
-
}
|
|
1060
|
-
|
|
1061
|
-
export declare interface TrimFilterOptions extends BaseFilter {
|
|
1062
|
-
name: 'trim';
|
|
1063
|
-
value: TrimOptions;
|
|
1064
|
-
}
|
|
1065
|
-
|
|
1066
|
-
/**
|
|
1067
|
-
* Options for trimming a 1D spectrum. All properties are optional and mutually exclusive, the function keep the largest value.
|
|
1068
|
-
*/
|
|
1069
|
-
export declare interface TrimOptions {
|
|
1070
|
-
/**
|
|
1071
|
-
* Percentage (0-100) of points to trim from the left side. If undefined, no percentage-based trimming is applied to the left.
|
|
1072
|
-
* @default undefined
|
|
1073
|
-
*/
|
|
1074
|
-
leftPercentage?: number;
|
|
1075
|
-
/**
|
|
1076
|
-
* Percentage (0-100) of points to trim from the right side. If undefined, no percentage-based trimming is applied to the right.
|
|
1077
|
-
* @default undefined
|
|
1078
|
-
*/
|
|
1079
|
-
rightPercentage?: number;
|
|
1080
|
-
/**
|
|
1081
|
-
* Value of the leftmost point to keep. If set, all points to the left of this value are trimmed.
|
|
1082
|
-
* @default undefined
|
|
1083
|
-
*/
|
|
1084
|
-
leftValue?: number;
|
|
1085
|
-
/**
|
|
1086
|
-
* Value of the rightmost point to keep. If set, all points to the right of this value are trimmed.
|
|
1087
|
-
* @default undefined
|
|
1088
|
-
*/
|
|
1089
|
-
rightValue?: number;
|
|
1090
|
-
/**
|
|
1091
|
-
* Number of points to remove from the left side. If set, trims this many points from the left.
|
|
726
|
+
* If this property is missing, consider the value is 0 (no shifting).
|
|
1092
727
|
* @default 0
|
|
1093
728
|
*/
|
|
1094
|
-
|
|
729
|
+
shiftX?: number;
|
|
1095
730
|
/**
|
|
1096
|
-
*
|
|
1097
|
-
* @default 0
|
|
731
|
+
* digitalFilter value if applied.
|
|
1098
732
|
*/
|
|
1099
|
-
|
|
733
|
+
digitalFilterApplied?: number;
|
|
1100
734
|
}
|
|
1101
735
|
|
|
1102
|
-
|
|
1103
|
-
|
|
1104
|
-
|
|
1105
|
-
|
|
1106
|
-
|
|
1107
|
-
|
|
1108
|
-
|
|
1109
|
-
|
|
1110
|
-
|
|
1111
|
-
|
|
1112
|
-
|
|
1113
|
-
|
|
1114
|
-
|
|
1115
|
-
|
|
1116
|
-
|
|
1117
|
-
|
|
1118
|
-
|
|
1119
|
-
|
|
1120
|
-
|
|
1121
|
-
|
|
1122
|
-
|
|
1123
|
-
|
|
1124
|
-
|
|
1125
|
-
|
|
1126
|
-
|
|
1127
|
-
|
|
1128
|
-
|
|
1129
|
-
|
|
1130
|
-
|
|
1131
|
-
|
|
1132
|
-
|
|
1133
|
-
|
|
1134
|
-
|
|
1135
|
-
|
|
1136
|
-
|
|
1137
|
-
|
|
1138
|
-
|
|
1139
|
-
|
|
1140
|
-
|
|
1141
|
-
|
|
1142
|
-
|
|
1143
|
-
|
|
1144
|
-
|
|
1145
|
-
|
|
1146
|
-
|
|
1147
|
-
|
|
1148
|
-
|
|
1149
|
-
|
|
1150
|
-
|
|
1151
|
-
|
|
1152
|
-
|
|
1153
|
-
|
|
1154
|
-
|
|
1155
|
-
|
|
1156
|
-
|
|
1157
|
-
|
|
1158
|
-
|
|
1159
|
-
|
|
1160
|
-
|
|
1161
|
-
|
|
1162
|
-
|
|
1163
|
-
|
|
1164
|
-
|
|
1165
|
-
|
|
1166
|
-
|
|
1167
|
-
|
|
1168
|
-
}
|
|
1169
|
-
|
|
1170
|
-
|
|
1171
|
-
|
|
1172
|
-
|
|
1173
|
-
|
|
1174
|
-
|
|
1175
|
-
|
|
736
|
+
/**
|
|
737
|
+
* Same comment from ProcessingInfo1D apply.
|
|
738
|
+
* @see {import('./spectrum_1d.ts').ProcessingInfo1D}
|
|
739
|
+
*/
|
|
740
|
+
export declare interface ProcessingInfo2D {
|
|
741
|
+
/**
|
|
742
|
+
* Shift on horizontal axis.
|
|
743
|
+
* If missing, consider it is 0.
|
|
744
|
+
*/
|
|
745
|
+
shiftDirect?: number;
|
|
746
|
+
/**
|
|
747
|
+
* Shift on vertical axis.
|
|
748
|
+
* If missing, consider it is 0.
|
|
749
|
+
*/
|
|
750
|
+
shiftIndirect?: number;
|
|
751
|
+
}
|
|
752
|
+
|
|
753
|
+
/**
|
|
754
|
+
* Computed from Spectrum1DProcessingTypeRegistry and Spectrum2DProcessingTypeRegistry keys.
|
|
755
|
+
* Ensures type-safety on operator-registration.
|
|
756
|
+
*
|
|
757
|
+
* If the operator is not registered in the type registries. It should not be registerable in the operator registry.
|
|
758
|
+
*/
|
|
759
|
+
export declare type ProcessingOperatorId = Exclude<keyof SpectrumProcessingTypeRegistry, number>;
|
|
760
|
+
|
|
761
|
+
declare type Properties = ListField | SelectField | StringField | NumberField | BooleanField | LabelField;
|
|
762
|
+
|
|
763
|
+
export declare interface Range extends Omit<NMRRange, 'signals' | 'id'> {
|
|
764
|
+
id: string;
|
|
765
|
+
originalFrom?: number;
|
|
766
|
+
originalTo?: number;
|
|
767
|
+
absolute: number;
|
|
768
|
+
signals: Signal1D[];
|
|
769
|
+
integration: number;
|
|
770
|
+
}
|
|
771
|
+
|
|
772
|
+
export declare interface Ranges {
|
|
773
|
+
values: Range[];
|
|
774
|
+
options: SumOptions;
|
|
775
|
+
}
|
|
776
|
+
|
|
777
|
+
declare interface SelectField extends Field<any> {
|
|
778
|
+
type: 'select';
|
|
779
|
+
choices: any[];
|
|
780
|
+
}
|
|
781
|
+
|
|
782
|
+
export declare type Shape1DWithFWHM = Omit<NMRShape1D, 'fwhm'> & {
|
|
783
|
+
fwhm: number;
|
|
784
|
+
};
|
|
785
|
+
|
|
786
|
+
export declare interface Shapes {
|
|
787
|
+
exponential?: ShapesFactory<ExponentialOptions>;
|
|
788
|
+
sineBell?: ShapesFactory<SineBellOptions>;
|
|
789
|
+
sineSquare?: ShapesFactory<SineSquareOptions>;
|
|
790
|
+
traf?: ShapesFactory<TrafOptions>;
|
|
791
|
+
gaussian?: ShapesFactory<GaussianOptions>;
|
|
792
|
+
}
|
|
793
|
+
|
|
794
|
+
declare interface ShapesFactory<Options> {
|
|
795
|
+
apply: boolean;
|
|
796
|
+
options: Options;
|
|
797
|
+
}
|
|
798
|
+
|
|
799
|
+
export declare interface Shift2DXFilterOptions extends BaseFilter {
|
|
800
|
+
name: 'shift2DX';
|
|
801
|
+
value: Shift2DXOptions;
|
|
802
|
+
}
|
|
803
|
+
|
|
804
|
+
declare interface Shift2DXOptions {
|
|
805
|
+
shift: number;
|
|
806
|
+
}
|
|
807
|
+
|
|
808
|
+
export declare interface Shift2DYFilterOptions extends BaseFilter {
|
|
809
|
+
name: 'shift2DY';
|
|
810
|
+
value: Shift2DYOptions;
|
|
811
|
+
}
|
|
812
|
+
|
|
813
|
+
declare interface Shift2DYOptions {
|
|
814
|
+
shift: number;
|
|
815
|
+
}
|
|
816
|
+
|
|
817
|
+
export declare interface ShiftXFilterOptions extends BaseFilter {
|
|
818
|
+
name: 'shiftX';
|
|
819
|
+
value: ShiftXOptions;
|
|
820
|
+
}
|
|
821
|
+
|
|
822
|
+
export declare interface ShiftXOptions {
|
|
823
|
+
shift: number;
|
|
824
|
+
}
|
|
825
|
+
|
|
826
|
+
export declare interface Signal {
|
|
827
|
+
id: string;
|
|
828
|
+
kind?: SignalKind;
|
|
829
|
+
}
|
|
830
|
+
|
|
831
|
+
export declare interface Signal1D extends Required<Pick<NMRSignal1D, ObjectKeys>>, Omit<NMRSignal1D, ObjectKeys> {
|
|
832
|
+
originalDelta?: number;
|
|
833
|
+
}
|
|
834
|
+
|
|
835
|
+
export declare interface Signal2D extends Signal {
|
|
836
|
+
sign?: number;
|
|
837
|
+
x: SignalAxis;
|
|
838
|
+
y: SignalAxis;
|
|
839
|
+
peaks?: Peak2D[];
|
|
840
|
+
j?: {
|
|
841
|
+
pathLength?: number | FromTo;
|
|
842
|
+
};
|
|
843
|
+
}
|
|
844
|
+
|
|
845
|
+
declare interface SignalAxis {
|
|
846
|
+
delta: number;
|
|
847
|
+
nbAtoms?: number;
|
|
848
|
+
diaIDs?: string[];
|
|
849
|
+
originalDelta: number;
|
|
850
|
+
}
|
|
851
|
+
|
|
852
|
+
export declare type SignalKind = 'unspecified' | 'unknown' | 'signal' | 'residualSolvent' | 'reference' | 'nmrSolvent' | 'impurity' | 'standard' | 'artifact' | 'p1' | 'p2' | 'p3';
|
|
853
|
+
|
|
854
|
+
export declare interface SignalProcessingFilter extends BaseFilter {
|
|
855
|
+
name: 'signalProcessing';
|
|
856
|
+
value: MatrixOptions<FilterOptions>;
|
|
857
|
+
}
|
|
858
|
+
|
|
859
|
+
export declare interface SineBellOptions {
|
|
860
|
+
/**
|
|
861
|
+
* Specifies the starting point of the sine-bell in units of pi radians.
|
|
862
|
+
* Common values are 0.0 (for a sine window which starts height at 0.0) and
|
|
863
|
+
* 0.5 (for a cosine window, which starts at height 1.0).
|
|
864
|
+
* @default 0
|
|
865
|
+
*/
|
|
866
|
+
offset: number;
|
|
867
|
+
}
|
|
868
|
+
|
|
869
|
+
export declare type SineSquareOptions = Omit<SineBellOptions, 'exponent'>;
|
|
870
|
+
|
|
871
|
+
export declare type Spectra = Spectrum[];
|
|
872
|
+
|
|
873
|
+
export declare type Spectrum = Spectrum1D | Spectrum2D;
|
|
874
|
+
|
|
875
|
+
export declare interface Spectrum1D extends BaseSpectrum {
|
|
876
|
+
/**
|
|
877
|
+
* Contains processed data.
|
|
878
|
+
*
|
|
879
|
+
* originalData -> processing pipeline -> data
|
|
880
|
+
*/
|
|
881
|
+
data: NmrData1D;
|
|
882
|
+
/**
|
|
883
|
+
* Original data extracted from the use data files like jcamp / bruker and so-on.
|
|
884
|
+
*/
|
|
885
|
+
originalData: NmrData1D;
|
|
886
|
+
peaks: Peaks;
|
|
887
|
+
display: Display1D;
|
|
888
|
+
integrals: Integrals;
|
|
889
|
+
ranges: Ranges;
|
|
890
|
+
info: Info1D;
|
|
891
|
+
originalInfo: Info1D;
|
|
892
|
+
filters: Filter1DEntry[];
|
|
893
|
+
/**
|
|
894
|
+
* EXPERIMENTAL type declaration.
|
|
895
|
+
* Can change anytime without migration.
|
|
896
|
+
*/
|
|
897
|
+
processings?: Array<Spectrum1DProcessingTypeRegistry[keyof Spectrum1DProcessingTypeRegistry]>;
|
|
898
|
+
/**
|
|
899
|
+
* State serialization should exclude this property.
|
|
900
|
+
* Before processing, it should be reset to `originalProcessingInfo`.
|
|
901
|
+
*/
|
|
902
|
+
processingInfo: ProcessingInfo1D;
|
|
903
|
+
/**
|
|
904
|
+
* State serialization should exclude this property.
|
|
905
|
+
* Before processing, it should be init to empty object.
|
|
906
|
+
*/
|
|
907
|
+
originalProcessingInfo: ProcessingInfo1D;
|
|
908
|
+
}
|
|
909
|
+
|
|
910
|
+
/**
|
|
911
|
+
* Registry of all the 1d spectrum processing operations.
|
|
912
|
+
* Each plugin adding operator for 1d spectrum processing should register their types here with declaration merging.
|
|
913
|
+
*
|
|
914
|
+
* Use the operatorId as the key, and SpectrumProcessingOperation<Settings, Options> as value.
|
|
915
|
+
*
|
|
916
|
+
* Spectrum1D type definition uses `processings?: Array<Spectrum1DProcessingTypeRegistry[keyof Spectrum1DProcessingTypeRegistry]>;`
|
|
917
|
+
*
|
|
918
|
+
* @example
|
|
919
|
+
* ```ts
|
|
920
|
+
* declare module '@zakodium/nmr-types' {
|
|
921
|
+
* interface Spectrum1DProcessingTypeRegistry {
|
|
922
|
+
* 'my-package#myOperator': SpectrumProcessingOperation<MyOperatorSettings, MyOperatorOptions>;
|
|
923
|
+
* }
|
|
924
|
+
* }
|
|
925
|
+
* ```
|
|
926
|
+
*/
|
|
927
|
+
export declare interface Spectrum1DProcessingTypeRegistry extends Record<string & {}, // string only break auto complete
|
|
928
|
+
SpectrumProcessingOperation<unknown, unknown>> {
|
|
929
|
+
}
|
|
930
|
+
|
|
931
|
+
export declare type Spectrum1DSource = Partial<Spectrum1D>;
|
|
932
|
+
|
|
933
|
+
export declare interface Spectrum2D extends BaseSpectrum {
|
|
934
|
+
zones: Zones;
|
|
935
|
+
/**
|
|
936
|
+
* Contains processed data.
|
|
937
|
+
*
|
|
938
|
+
* originalData -> processing pipeline -> data
|
|
939
|
+
*/
|
|
940
|
+
data: NmrData2D;
|
|
941
|
+
info: Info2D;
|
|
942
|
+
originalInfo: Info2D;
|
|
943
|
+
display: Display2D;
|
|
944
|
+
/**
|
|
945
|
+
* Original data extracted from the use data files like jcamp / bruker and so-on.
|
|
946
|
+
*/
|
|
947
|
+
originalData: NmrData2D;
|
|
948
|
+
filters: Filter2DEntry[];
|
|
949
|
+
/**
|
|
950
|
+
* EXPERIMENTAL type declaration.
|
|
951
|
+
* Can change anytime without migration.
|
|
952
|
+
*/
|
|
953
|
+
processings?: Array<Spectrum2DProcessingTypeRegistry[keyof Spectrum2DProcessingTypeRegistry]>;
|
|
954
|
+
processingInfo: ProcessingInfo2D;
|
|
955
|
+
originalProcessingInfo: ProcessingInfo2D;
|
|
956
|
+
}
|
|
957
|
+
|
|
958
|
+
/**
|
|
959
|
+
* Registry of all the 2d spectrum processing operations.
|
|
960
|
+
* Each plugin adding operator for 2d spectrum processing should register their types here with declaration merging.
|
|
961
|
+
*
|
|
962
|
+
* Use the operatorId as the key, and SpectrumProcessingOperation<Settings, Options> as value.
|
|
963
|
+
*
|
|
964
|
+
* Spectrum2D type definition uses `processings?: Array<Spectrum2DProcessingTypeRegistry[keyof Spectrum2DProcessingTypeRegistry]>;`
|
|
965
|
+
*
|
|
966
|
+
* @example
|
|
967
|
+
* ```ts
|
|
968
|
+
* declare module '@zakodium/nmr-types' {
|
|
969
|
+
* interface Spectrum2DProcessingTypeRegistry {
|
|
970
|
+
* 'my-package#myOperator': SpectrumProcessingOperation<MyOperatorSettings, MyOperatorOptions>;
|
|
971
|
+
* }
|
|
972
|
+
* }
|
|
973
|
+
* ```
|
|
974
|
+
*/
|
|
975
|
+
export declare interface Spectrum2DProcessingTypeRegistry extends Record<string & {}, // string only break auto complete
|
|
976
|
+
SpectrumProcessingOperation<unknown, unknown>> {
|
|
977
|
+
}
|
|
978
|
+
|
|
979
|
+
export declare type Spectrum2DSource = Partial<Spectrum2D>;
|
|
980
|
+
|
|
981
|
+
/**
|
|
982
|
+
* A ProcessingOperation is a step in the processing pipeline.
|
|
983
|
+
* A ProcessingOperation can have no options: `ProcessingOperation<undefined>`.
|
|
984
|
+
* ProcessingOperation are stored in NMRiumState spectra in the processing field.
|
|
985
|
+
*/
|
|
986
|
+
export declare interface SpectrumProcessingOperation<Settings, Options> {
|
|
987
|
+
/**
|
|
988
|
+
* Unique identifier of the operation in the pipeline.
|
|
989
|
+
* React frontend constraint.
|
|
990
|
+
*/
|
|
991
|
+
uid: string;
|
|
992
|
+
/**
|
|
993
|
+
* `id` of the operator registered in the core processing registry.
|
|
994
|
+
*/
|
|
995
|
+
operatorId: ProcessingOperatorId;
|
|
996
|
+
/**
|
|
997
|
+
* User Parameters for the operation.
|
|
998
|
+
*/
|
|
999
|
+
settings: Settings;
|
|
1000
|
+
/**
|
|
1001
|
+
* Computed Parameters for the operation.
|
|
1002
|
+
* Computed from settings and the spectrum.
|
|
1003
|
+
*
|
|
1004
|
+
* If `undefined`, options should be computed.
|
|
1005
|
+
*/
|
|
1006
|
+
options: Options | undefined;
|
|
1007
|
+
/**
|
|
1008
|
+
* Whether the operation is enabled or not.
|
|
1009
|
+
*/
|
|
1010
|
+
enabled: boolean;
|
|
1011
|
+
/**
|
|
1012
|
+
* Error produced by the operation.
|
|
1013
|
+
*/
|
|
1014
|
+
error: undefined | string;
|
|
1015
|
+
}
|
|
1016
|
+
|
|
1017
|
+
export declare interface SpectrumProcessingOperator<SchemaSettings extends ZodType | null, SchemaOptions extends ZodType | null> {
|
|
1018
|
+
/**
|
|
1019
|
+
* Unique identifier (across the core operators registry) for the operation.
|
|
1020
|
+
* Developer-readable, camelCase, package name as prefix.
|
|
1021
|
+
*
|
|
1022
|
+
* @example `@zakodium/nmrium-private-plugins#baselineCorrection`
|
|
1023
|
+
*/
|
|
1024
|
+
id: ProcessingOperatorId;
|
|
1025
|
+
/**
|
|
1026
|
+
* Ensure the settings are valid for the operation.
|
|
1027
|
+
* `null` if the operation doesn't need settings.
|
|
1028
|
+
*/
|
|
1029
|
+
schemaSettings: SchemaSettings;
|
|
1030
|
+
/**
|
|
1031
|
+
* Ensure the options are valid for the operation.
|
|
1032
|
+
* `null` if the operation doesn't need options, it implies `apply` will always receive `null` as options.
|
|
1033
|
+
*/
|
|
1034
|
+
schemaOptions: SchemaOptions;
|
|
1035
|
+
/**
|
|
1036
|
+
* Each operator should define the default settings of operation.
|
|
1037
|
+
* It generally depends on spectrum.
|
|
1038
|
+
*/
|
|
1039
|
+
getDefaultSettings: (spectrum: Spectrum) => SchemaSettings extends ZodType ? z.output<SchemaSettings> : null;
|
|
1040
|
+
/**
|
|
1041
|
+
* Function that takes the spectrum in the state of the current pipeline step,
|
|
1042
|
+
* the operation’s settings, and returns options to apply the operation.
|
|
1043
|
+
*/
|
|
1044
|
+
computeOptions: (spectrum: Spectrum, settings: z.output<SchemaSettings>) => SchemaOptions extends ZodType ? z.output<SchemaOptions> : null;
|
|
1045
|
+
/**
|
|
1046
|
+
* Returns whether the operation can be applied on given data.
|
|
1047
|
+
*
|
|
1048
|
+
* @param data
|
|
1049
|
+
*/
|
|
1050
|
+
isApplicable: (spectrum: Spectrum) => boolean;
|
|
1051
|
+
/**
|
|
1052
|
+
* Function that applies the operation to the spectrum given the options.
|
|
1053
|
+
*/
|
|
1054
|
+
apply: (spectrum: Spectrum, options: z.output<SchemaOptions>) => Spectrum;
|
|
1055
|
+
/**
|
|
1056
|
+
* Hints to the caller that the operation will modify the data domain (either x, y, or both),
|
|
1057
|
+
* requiring to reset it in the UI.
|
|
1058
|
+
*/
|
|
1059
|
+
domainUpdateRules: DomainUpdateRules;
|
|
1060
|
+
}
|
|
1061
|
+
|
|
1062
|
+
export declare interface SpectrumProcessingOperatorTypeRegistry extends Record<string & {}, SpectrumProcessingOperator<ZodType | null, ZodType | null>> {
|
|
1063
|
+
}
|
|
1064
|
+
|
|
1065
|
+
/**
|
|
1066
|
+
* Registry of all spectrum processing operations.
|
|
1067
|
+
* Use it as a getter from operator id.
|
|
1068
|
+
*
|
|
1069
|
+
* Dedicated Spectrum1DProcessingTypeRegistry and Spectrum2DProcessingTypeRegistry are needed to fulfill Spectrum1D and Spectrum2D type definition.
|
|
1070
|
+
*
|
|
1071
|
+
* Plugin developers should not use declaration merging on this interface.
|
|
1072
|
+
*/
|
|
1073
|
+
export declare interface SpectrumProcessingTypeRegistry extends Spectrum1DProcessingTypeRegistry, Spectrum2DProcessingTypeRegistry {
|
|
1074
|
+
}
|
|
1075
|
+
|
|
1076
|
+
export declare type SpectrumSource = 'prediction' | 'database' | 'unknown';
|
|
1077
|
+
|
|
1078
|
+
declare interface StringField extends Field<string> {
|
|
1079
|
+
type: 'string';
|
|
1080
|
+
}
|
|
1081
|
+
|
|
1082
|
+
export declare interface SumOptions {
|
|
1083
|
+
/**
|
|
1084
|
+
* @default true
|
|
1085
|
+
*/
|
|
1086
|
+
isSumConstant: boolean;
|
|
1087
|
+
/**
|
|
1088
|
+
* 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
|
|
1089
|
+
* @default undefined
|
|
1090
|
+
*/
|
|
1091
|
+
sum: number | undefined;
|
|
1092
|
+
/**
|
|
1093
|
+
* @default true
|
|
1094
|
+
*/
|
|
1095
|
+
sumAuto: boolean;
|
|
1096
|
+
/**
|
|
1097
|
+
* mf will be set automatically for the first time based on the first molecules unless the user change it
|
|
1098
|
+
* example 'C10H20O3'
|
|
1099
|
+
*/
|
|
1100
|
+
mf?: string;
|
|
1101
|
+
/**
|
|
1102
|
+
* key of the selected molecule
|
|
1103
|
+
*/
|
|
1104
|
+
moleculeId?: string;
|
|
1105
|
+
}
|
|
1106
|
+
|
|
1107
|
+
export declare interface SymmetrizeCosyLikeOptions extends BaseFilter {
|
|
1108
|
+
name: 'symmetrizeCosyLike';
|
|
1109
|
+
value: Record<string, never>;
|
|
1110
|
+
}
|
|
1111
|
+
|
|
1112
|
+
export declare interface TrafOptions {
|
|
1113
|
+
/**
|
|
1114
|
+
* line broadening value in Hz, a negative value will invert the shape
|
|
1115
|
+
*/
|
|
1116
|
+
lineBroadening: number;
|
|
1117
|
+
}
|
|
1118
|
+
|
|
1119
|
+
export declare interface TrimFilterOptions extends BaseFilter {
|
|
1120
|
+
name: 'trim';
|
|
1121
|
+
value: TrimOptions;
|
|
1122
|
+
}
|
|
1123
|
+
|
|
1124
|
+
/**
|
|
1125
|
+
* Options for trimming a 1D spectrum. All properties are optional and mutually exclusive, the function keep the largest value.
|
|
1126
|
+
*/
|
|
1127
|
+
export declare interface TrimOptions {
|
|
1128
|
+
/**
|
|
1129
|
+
* Percentage (0-100) of points to trim from the left side. If undefined, no percentage-based trimming is applied to the left.
|
|
1130
|
+
* @default undefined
|
|
1131
|
+
*/
|
|
1132
|
+
leftPercentage?: number;
|
|
1133
|
+
/**
|
|
1134
|
+
* Percentage (0-100) of points to trim from the right side. If undefined, no percentage-based trimming is applied to the right.
|
|
1135
|
+
* @default undefined
|
|
1136
|
+
*/
|
|
1137
|
+
rightPercentage?: number;
|
|
1138
|
+
/**
|
|
1139
|
+
* Value of the leftmost point to keep. If set, all points to the left of this value are trimmed.
|
|
1140
|
+
* @default undefined
|
|
1141
|
+
*/
|
|
1142
|
+
leftValue?: number;
|
|
1143
|
+
/**
|
|
1144
|
+
* Value of the rightmost point to keep. If set, all points to the right of this value are trimmed.
|
|
1145
|
+
* @default undefined
|
|
1146
|
+
*/
|
|
1147
|
+
rightValue?: number;
|
|
1148
|
+
/**
|
|
1149
|
+
* Number of points to remove from the left side. If set, trims this many points from the left.
|
|
1150
|
+
* @default 0
|
|
1151
|
+
*/
|
|
1152
|
+
leftNbPoints?: number;
|
|
1153
|
+
/**
|
|
1154
|
+
* Number of points to remove from the right side. If set, trims this many points from the right.
|
|
1155
|
+
* @default 0
|
|
1156
|
+
*/
|
|
1157
|
+
rightNbPoints?: number;
|
|
1158
|
+
}
|
|
1159
|
+
|
|
1160
|
+
export declare interface WhittakerOptions {
|
|
1161
|
+
algorithm: 'whittaker';
|
|
1162
|
+
/**
|
|
1163
|
+
* Value between [0-1] that indicates how much the initial weight will be updated relative to the absolute
|
|
1164
|
+
* value of an approximation of the standard deviation of the difference between
|
|
1165
|
+
* the baseline and the original signal.
|
|
1166
|
+
* @default 0.2
|
|
1167
|
+
*/
|
|
1168
|
+
learningRate?: number;
|
|
1169
|
+
/**
|
|
1170
|
+
* Smoothing parameter. Factor of weights matrix in -> [I + lambda D'D]z = x.
|
|
1171
|
+
* @default 2000
|
|
1172
|
+
*/
|
|
1173
|
+
lambda?: number;
|
|
1174
|
+
/**
|
|
1175
|
+
* Maximal number of iterations if the method does not reach the stop criterion.
|
|
1176
|
+
* @default 100
|
|
1177
|
+
*/
|
|
1178
|
+
maxIterations?: number;
|
|
1179
|
+
/**
|
|
1180
|
+
* Tolerance for convergence. The process stops if the change in baseline is less than this value.
|
|
1181
|
+
* @default 1e-3
|
|
1182
|
+
*/
|
|
1183
|
+
tolerance?: number;
|
|
1184
|
+
/**
|
|
1185
|
+
* Array of x positions (anchors) where the baseline will be estimated.
|
|
1186
|
+
* When provided only the x positions are needed; the corresponding y
|
|
1187
|
+
* values are computed internally using a median window around each x.
|
|
1188
|
+
* @default undefined
|
|
1189
|
+
*/
|
|
1190
|
+
anchors?: NumberArray;
|
|
1191
|
+
}
|
|
1192
|
+
|
|
1193
|
+
export declare interface ZeroFillingDimension1Options extends BaseFilter {
|
|
1194
|
+
name: 'zeroFillingDimension1';
|
|
1195
|
+
value: ZeroFillingOptions;
|
|
1196
|
+
}
|
|
1197
|
+
|
|
1198
|
+
export declare interface ZeroFillingDimension2Options extends BaseFilter {
|
|
1199
|
+
name: 'zeroFillingDimension2';
|
|
1200
|
+
value: ZeroFillingOptions;
|
|
1201
|
+
}
|
|
1202
|
+
|
|
1203
|
+
export declare interface ZeroFillingFilterOptions extends BaseFilter {
|
|
1204
|
+
name: 'zeroFilling';
|
|
1205
|
+
value: ZeroFillingOptions;
|
|
1206
|
+
}
|
|
1207
|
+
|
|
1208
|
+
export declare interface ZeroFillingOptions {
|
|
1209
|
+
nbPoints: number;
|
|
1210
|
+
}
|
|
1211
|
+
|
|
1212
|
+
export declare interface Zone {
|
|
1213
|
+
id: string;
|
|
1214
|
+
x: ZoneAxis;
|
|
1215
|
+
y: ZoneAxis;
|
|
1216
|
+
signals: Signal2D[];
|
|
1217
|
+
kind?: SignalKind;
|
|
1218
|
+
assignment?: string;
|
|
1219
|
+
}
|
|
1220
|
+
|
|
1221
|
+
declare interface ZoneAxis extends FromTo {
|
|
1222
|
+
nbAtoms?: number;
|
|
1223
|
+
diaIDs?: string[];
|
|
1224
|
+
originalFrom?: number;
|
|
1225
|
+
originalTo?: number;
|
|
1226
|
+
}
|
|
1227
|
+
|
|
1228
|
+
export declare interface Zones {
|
|
1229
|
+
values: Zone[];
|
|
1230
|
+
options?: any;
|
|
1231
|
+
}
|
|
1232
|
+
|
|
1233
|
+
export { }
|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "@zakodium/nmr-types",
|
|
3
|
-
"version": "0.5.
|
|
3
|
+
"version": "0.5.28",
|
|
4
4
|
"description": "Types related to NMR data processing.",
|
|
5
5
|
"author": "Zakodium Sàrl",
|
|
6
6
|
"license": "CC-BY-NC-SA-4.0",
|
|
@@ -39,5 +39,5 @@
|
|
|
39
39
|
"volta": {
|
|
40
40
|
"extends": "../../../package.json"
|
|
41
41
|
},
|
|
42
|
-
"gitHead": "
|
|
42
|
+
"gitHead": "fbf616b9df635e33373aaeb344c86f630fffad69"
|
|
43
43
|
}
|