nmr-processing 12.1.1 → 12.3.0

package/nmr-processing.d.ts

@@ -1,6 +1,8 @@
+import BaseRegression from 'ml-regression-base';
 import { DataXReIm } from 'ml-spectra-processing';
 import { DataXY } from 'cheminfo-types';
 import { DoubleArray } from 'cheminfo-types';
+import ExponentialRegression from 'ml-regression-exponential';
 import type { FilterXYType } from 'ml-signal-processing';
 import { FromTo } from 'cheminfo-types';
 import { GSDOptions } from 'ml-gsd';
@@ -16,6 +18,7 @@ import { NmrData2D } from 'cheminfo-types';
 import { NmrData2DContent } from 'cheminfo-types';
 import { NmrData2DFt } from 'cheminfo-types';
 import { Nuclei } from 'gyromagnetic-ratio';
+import { NumberArray } from 'cheminfo-types';
 import { OCLMolecule } from 'cheminfo-types';
 import { OptimizePeaksOptions } from 'ml-gsd';
 import { OptionsSG1D } from 'spectrum-generator';
@@ -100,6 +103,10 @@ declare interface ApplyFilterOptions {
 
 declare type AtomTypes = 'H' | 'C';
 
+export declare interface AutoPhaseCorrection2D {
+    threshold?: number;
+}
+
 export declare interface AutoPhaseCorrectionOptions {
     minRegSize?: number;
     maxDistanceToJoin?: number;
@@ -2449,6 +2456,26 @@ export declare interface MatrixOptions {
 
 declare type MatrixProperties = Record<string, Properties>;
 
+export declare function matrixToBoxPlot(input: NumberArray[], options?: {
+    colors?: string[];
+}): {
+    color: any[];
+    max: NumberArray;
+    min: NumberArray;
+    median: NumberArray;
+    q1: NumberArray;
+    q3: NumberArray;
+};
+
+export declare function matrixToStocsy(matrix: NumberArray[], index: number, options?: MatrixToStocsyOptions): {
+    y: Float64Array;
+    color: any[];
+};
+
+declare interface MatrixToStocsyOptions {
+    colors?: string[];
+}
+
 declare interface ModifiedGaussian<ShapeOption = ModifiedGaussianOptions> {
     kind: 'modifiedGaussian';
     options: ShapeOption;
@@ -3701,6 +3728,13 @@ export declare interface SumOptions {
     moleculeId?: string;
 }
 
+declare class T1Regression extends BaseRegression {
+    fullMagnetization: number;
+    relaxationT1: number;
+    constructor(fullMagnetization: number, relaxationT1: number);
+    _predict(x: number): number;
+}
+
 export declare type Targets = Record<string, NMRRangeWithIntegration>;
 
 declare interface Traf<ShapeOption = TrafOptions> {
@@ -3797,6 +3831,13 @@ declare function unlink(range: Range_2, options?: UnlinkOptions): Range_2;
  export declare function xyCalculateT1(data: DataXY, options?: CalculateT1Options): {
      relaxationT1: number;
      fullMagnetization: number;
+     regression: T1Regression;
+ };
+
+ export declare function xyKineticFirstOrder(data: DataXY): {
+     regression: ExponentialRegression;
+     rateConstant: number;
+     initialConcentration: number;
  };
 
  export declare function xyPeaksOptimization<T extends PeakXYWidth>(data: DataXY, peaks: T[], options: XYPeaksOptimizationOptions): (T extends {
@@ -3810,6 +3851,13 @@ declare function unlink(range: Range_2, options?: UnlinkOptions): Range_2;
      frequency: number;
  }
 
+ /**
+  * Bidimensional automatic phase correction, based in the idea to see the spectrum as a bitmap,
+  * where the number of white pixels will be bigger in a phased spectrum (whitening concept). Further information can be found in the
+  * publication of Balacco and Cobas (DOI: {@link https://doi.org/10.1002/mrc.2394}). This method use a incremental search instead of simplex algorithm.
+  */
+ export declare function xyzAutoPhaseCorrection(data: NmrData2DFt, options?: AutoPhaseCorrection2D): Required<PhaseCorrectionTwoDOptions>;
+
  export declare function xyzAutoSignalsPicking(spectraData: NmrData2DContent, options: XYZAutoSignalsPickingOptions): NMRSignal2DWithID<matrixPeakFinders.Peak2D & {
      id: string;
  }>[];