nmr-processing 12.5.0 → 12.7.0

package/nmr-processing.d.ts

@@ -601,6 +601,12 @@ export declare interface GetAutoAssignmentInput {
  */
 export declare function getBaselineZones(data: NmrData1D, options?: BaselineZoneOptions): BaselineCorrectionZone[];
 
+/**
+ * Generate baseline zones by Dietrich method, it uses an iterative thresholding to discard signals zones over a power spectrum.
+ * the implementation is based on the publication of Cobas et al (DOI: {@link https://doi.org/10.1016/j.jmr.2006.07.013})
+ */
+export declare function getBaselineZonesByDietrich(data: NmrData1D): BaselineCorrectionZone[];
+
 export declare function getDatabase(url?: string, options?: {
     /**
      * @default 'tsv'
@@ -649,6 +655,17 @@ export declare interface GetPeakListOptions extends GSDOptions, OptimizePeaksOpt
     maxAbsDdY?: number;
 }
 
+/**
+ * Prediction cache function that saves and loads predictions from the file system.
+ * @param cacheFolder
+ * @returns
+ */
+export declare function getPredictionFSCache(cacheFolder: string, options?: GetPredictionFSCacheOptions): PredictionCacheFn;
+
+declare interface GetPredictionFSCacheOptions {
+    throwIfNotInCache?: boolean;
+}
+
 export declare function getShiftX(spectrum: Entry1D): number;
 
 export declare const impurities: SolventImpurities;
@@ -2262,6 +2279,8 @@ export declare interface Jcoupling {
     pathLength?: number;
 }
 
+declare type JcouplingFromPrediction = MakeMandatory<Jcoupling, 'multiplicity' | 'diaIDs' | 'pathLength'>;
+
 declare interface LabelField extends BaseField {
     type: 'label';
 }
@@ -2929,7 +2948,7 @@ export declare interface PolynomialOptions {
 }
 
 /**
- * Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
+ * Generate the 2D correlation nmr peaks based on the number of bonds between a pair of atoms
  * @returns {Promise<object>} - object with molfile, diaIDs, 1D and 2D signals, joined signals, ranges and zones.
  */
 export declare function predict(molecule: Molecule, options?: PredictAllOptions): Promise<Predicted>;
@@ -2971,7 +2990,8 @@ export declare interface PredictCarbonOptions {
      */
     maxSphereSize?: number;
     /**
-     * Predictor function.
+     * Predictor function that will use by default: 'https://nmr-prediction.service.zakodium.com/v1/predict/carbon'
+     * @default defaultCarbonPredictor
      */
     predictor?: PredictorFn;
     /**
@@ -3153,7 +3173,8 @@ declare type PredictorFn = (topicMolecule: TopicMolecule) => Promise<PredictionB
 
 export declare interface PredictProtonOptions {
     /**
-     * Predictor function.
+     * Predictor function. Will use by default webservice: https://nmr-prediction.service.zakodium.com/v1/predict/proton
+     * @default defaultProtonPredictor
      */
     predictor?: PredictorFn;
     /**
@@ -3380,6 +3401,12 @@ export declare interface Signal1D extends Required<Pick<NMRSignal1D, ObjectKeys>
     originalDelta?: number;
 }
 
+declare type Signal1DWidthDiaID = MakeMandatory<NMRSignal1D, 'diaIDs'>;
+
+declare type Signal1DWidthJsAndDiaID = Omit<Signal1DWidthDiaID, 'js'> & {
+    js: JcouplingFromPrediction[];
+};
+
 export declare interface Signal2D extends Signal_2 {
     sign?: number;
     x: SignalAxis;
@@ -3478,6 +3505,19 @@ declare interface Signals2DToZOptions {
     factor?: number | XYNumber;
 }
 
+/**
+ * Join signals if all the same diaID
+ */
+export declare function signalsJoin(signals: NMRSignal1D[], options?: SignalsJoinOptions): Signal1DWidthJsAndDiaID[];
+
+export declare interface SignalsJoinOptions {
+    /**
+     * options for signalJoinCouplings
+     * @default {}
+     */
+    joinCouplings?: SignalJoinCouplingsOptions;
+}
+
 /**
  * it use the chemical shifts and the coupling between them in order to generate a FID.
  * It does not propagate the hamiltonian of the spin system, instead it simulate all the