nmr-processing 19.0.1 → 19.1.0

package/dist/nmr-processing.d.ts

@@ -120,8 +120,8 @@ declare type ApodizationDimension2 = FilterFactory<Entry2D, Apodization2D2Option
 
 export declare function apodizationXReIm(data: Required<NmrData1D>, options: Apodization1DOptions): {
     x: Float64Array<ArrayBufferLike>;
-    re: Float64Array<ArrayBufferLike>;
-    im: Float64Array<ArrayBufferLike>;
+    re: Float64Array<ArrayBuffer>;
+    im: Float64Array<ArrayBuffer>;
 };
 
 /**
@@ -129,7 +129,7 @@ export declare function apodizationXReIm(data: Required<NmrData1D>, options: Apo
  * @param data
  * @param options
  */
-export declare function apodize(data: DoubleArray, options: ApplyWindowOptions): Float64Array<ArrayBufferLike>;
+export declare function apodize(data: DoubleArray, options: ApplyWindowOptions): Float64Array<ArrayBuffer>;
 
 declare function applyFilter(datum: Entry1D, filter: Filter1DOptions, logger?: Logger): void;
 
@@ -309,6 +309,21 @@ export declare interface CalculateDiffussionCoefficientOptions {
     timeCorrection: number;
 }
 
+/**
+ * Calculates the frequencies (in MHz) for a pair of nuclei based on the observed spectrometer frequency.
+ *
+ * - The first element of the `nucleus` array is the observed nucleus.
+ * - The second element is the indirect nucleus.
+ * - Returns an array: [frequency of observed nucleus, frequency of indirect nucleus].
+ *
+ * @param nucleus - Array of two nuclei (e.g., ['1H', '13C']).
+ *   - The first element is the observed nucleus.
+ *   - The second element is the indirect nucleus.
+ * @param frequency - The spectrometer frequency (in MHz) of the observed nucleus (first element of the nucleus array).
+ * @returns Array of frequencies in MHz: [frequency of observed nucleus, frequency of indirect nucleus].
+ */
+export declare function calculateRelativeFrequency(nucleus: string[], frequency: number): number[];
+
 declare interface CalculateT1Options {
     optimization?: CalculateT1OptionsOptimization;
 }
@@ -891,15 +906,9 @@ export declare function getDatabase(url?: string, options?: {
 declare function getDiaIDs(range: Range): string[];
 
 /**
- * calculate the frequency of a nucleus with respect to a reference nucleus
- * @param nucleus
- * @param observedNucleusData
- */
-export declare function getFrequency(
-/**
- * nucleus to calculate the frequency
+ * @deprecated use getRelativeFrequency instead
  */
-nucleus: string, observedNucleusData: ObservedNucleusData): number;
+export declare const getFrequency: typeof getRelativeFrequency;
 
 declare interface GetKernelOptions {
     sigma?: number;
@@ -935,6 +944,17 @@ export declare interface GetPeakListOptions extends GSDOptions, OptimizePeaksOpt
 
 declare function getPopulations(p: PopulationInput[]): PopulationOutput[];
 
+/**
+ * calculate the frequency of a nucleus with respect to a reference nucleus
+ * @param nucleus
+ * @param observedNucleusData
+ */
+export declare function getRelativeFrequency(
+/**
+ * nucleus to calculate the frequency
+ */
+nucleus: string, observedNucleusData: ObservedNucleusData): number;
+
 declare function getShiftGroups(sg: ShiftGroupEntry[]): {
     id: string;
     parentID: string;
@@ -1148,9 +1168,9 @@ export declare function matrixToBoxPlot(input: NumberArray[], options?: {
     colors?: string[];
 }): {
     color: (string | undefined)[];
-    median: Float64Array<ArrayBufferLike>;
     max: Float64Array<ArrayBufferLike>;
     min: Float64Array<ArrayBufferLike>;
+    median: Float64Array<ArrayBufferLike>;
     q1: Float64Array<ArrayBufferLike>;
     q3: Float64Array<ArrayBufferLike>;
 };
@@ -1286,7 +1306,7 @@ export declare function optimizeSignals(data: DataXY, signals: Signal[], options
     delta: number;
     js: Jcoupling[];
     shape: {
-        kind: "gaussian" | "lorentzian" | "pseudoVoigt" | "generalizedLorentzian";
+        kind: "gaussian" | "lorentzian" | "pseudoVoigt" | "lorentzianDispersive" | "generalizedLorentzian";
         fwhm: number;
     };
     intensity: number;
@@ -1871,7 +1891,7 @@ export declare interface PredictProtonOptions {
 
 export declare function predictSpectra(molecule: Molecule, options?: PredictAllSpectraOptions): Promise<PredictSpectraResult>;
 
-declare interface PredictSpectraResult {
+export declare interface PredictSpectraResult {
     spectra: Array<PredictedSpectrum1D | PredictedSpectrum2D>;
     molecules: Array<{
         molfile: string;
@@ -1946,7 +1966,7 @@ export declare interface RangesToACSOptions {
 export declare function rangesToTSV(ranges: NMRRange[]): string;
 
 export declare function rangesToXY(ranges: NMRRange[], options?: RangesToXYOptions): {
-    x: Float64Array<ArrayBufferLike>;
+    x: Float64Array<ArrayBuffer>;
     y: Float64Array<ArrayBuffer>;
 };
 
@@ -2171,7 +2191,7 @@ export declare function signals2DToZ(signals: NMRSignal2D[], options?: Signals2D
     maxY: number;
     minZ: number;
     maxZ: number;
-    z: Float64Array<ArrayBufferLike>[];
+    z: Float64Array<ArrayBuffer>[];
 };
 
 declare interface Signals2DToZOptions {
@@ -2324,6 +2344,11 @@ export declare interface Simulate1DOptions extends SimulateXYPeaksOptions {
      * Options to add noise to the spectrum
      */
     noise?: Extract<GenerateSpectrumOptions, 'noise'>;
+    /**
+     * assume the spin system is a 1/2 (proton), if it's doesn't exists
+     * it is defined by checking if all the levels are 2.
+     */
+    isProton?: boolean;
 }
 
 declare interface SimulateXYPeaksOptions {
@@ -2483,10 +2508,28 @@ declare interface Traf<ShapeOption = TrafOptions> {
  */
 export declare function translateMultiplet(name: string): string;
 
+/**
+ * Options for specifying the region and resolution of the 2D spectrum
+ */
 declare interface TwoDOptions {
-    from: PointXY;
-    to: PointXY;
+    /**
+     * Defines the chemical shift range for proton and carbon axes
+     */
+    fromTo: {
+        proton: FromTo;
+        carbon: FromTo;
+    };
+    /**
+     * Number of points in each dimension (x and y)
+     */
     nbPoints: PointXY;
+    /**
+     * Optional peak width in each dimension (x and y), in Hz
+     */
+    width?: {
+        x: number;
+        y: number;
+    };
 }
 
 declare function unlink(range: Range, options?: UnlinkOptions): Range;