nmr-processing 17.2.0 → 17.3.0

package/nmr-processing.d.ts

@@ -30,6 +30,7 @@ import type { PeakXYWidth } from 'cheminfo-types';
 import { PointXY } from 'cheminfo-types';
 import type { Shape1D } from 'ml-peak-shape-generator';
 import type { TopicMolecule } from 'openchemlib-utils';
+import type { XDistributionStats } from 'ml-spectra-processing';
 import type { XYEquallySpacedOptions } from 'ml-spectra-processing';
 import type { XYNumber } from 'spectrum-generator';
 
@@ -452,7 +453,7 @@ declare interface CTSignal {
     atoms: number[];
 }
 
-export declare type DataBaseLevelEntry = number | [number] | [number, number, number, number | null, number] | undefined | HOSEPredictionStatistics;
+export declare type DataBaseLevelEntry = number | [number] | [number, number, number, number | null, number] | undefined | XDistributionStats;
 
 export declare type DataBaseLevelStructure = Record<string, DataBaseLevelEntry>;
 
@@ -1004,25 +1005,9 @@ declare interface HOSEPrediction {
      */
     sphere: number;
     /**
-     * If the prediction is based on a database of HOSE codes, those
-     * are the statistics for this specific HOSE code used for the prediction.
+     * The HOSE code used to make the prediction.
      */
-    statistics: HOSEPredictionStatistics;
-}
-
-/**
- * When predicted signals we obtain in some case statistics about the signals.
- * This allows to determine what are the expected range of chemical shifts to expect.
- */
-export declare interface HOSEPredictionStatistics {
-    mean: number;
-    min: number;
-    q1?: number;
-    median: number;
-    q3?: number;
-    max: number;
-    sd?: number;
-    nb: number;
+    idCode: string;
 }
 
 declare type ID = string;
@@ -1386,9 +1371,13 @@ export declare interface NMRSignal1D {
     nbAtoms?: number;
     integration?: number;
     peaks?: NMRPeak1D[];
-    prediction?: Prediction;
 }
 
+export declare type NMRSignal1DFromPrediction = MakeMandatory<NMRSignal1D, 'nbAtoms' | 'atoms' | 'diaIDs'> & {
+    statistics?: XDistributionStats;
+    metadata?: HOSEPrediction;
+};
+
 export declare type NMRSignal1DWithAtomsAndDiaIDs = MakeMandatory<NMRSignal1D, 'atoms' | 'diaIDs' | 'nbAtoms'>;
 
 export declare type NMRSignal1DWithId = MakeMandatory<NMRSignal1D, 'id'>;
@@ -2048,10 +2037,6 @@ declare interface PredictHSQCOptions {
     };
 }
 
-declare interface Prediction {
-    hose?: HOSEPrediction;
-}
-
 export declare interface Prediction1D extends PredictionBase1D {
     molfile: string;
     diaIDs: string[];
@@ -2066,8 +2051,8 @@ export declare interface Prediction2D extends PredictionBase2D {
 
 export declare interface PredictionBase1D {
     nucleus: string;
-    joinedSignals: NMRSignal1D[];
-    signals: NMRSignal1D[];
+    joinedSignals: NMRSignal1DFromPrediction[];
+    signals: NMRSignal1DFromPrediction[];
     ranges: NMRRange[];
 }