nmr-processing 12.10.1 → 12.12.0

package/nmr-processing.d.ts

@@ -283,13 +283,9 @@ export declare function ctParser(sdf: string, csv: string, options: {
     groups: any[];
 };
 
-export declare type DataBaseLevelStructure = Record<string, [
-number,
-number,
-number,
-number | null,
-number
-] | undefined>;
+export declare type DataBaseLevelEntry = number | [number] | [number, number, number, number | null, number] | undefined | NMRSignalStatistics;
+
+export declare type DataBaseLevelStructure = Record<string, DataBaseLevelEntry>;
 
 export declare interface DatabaseNMREntry {
     id: string;
@@ -301,6 +297,7 @@ export declare interface DatabaseNMREntry {
     names?: string[];
     meta?: Record<string, string>;
     ranges: NMRRange[];
+    signals?: NMRSignal1D[];
 }
 
 export declare type DataBaseStructure = DataBaseLevelStructure[];
@@ -2366,13 +2363,7 @@ export declare function mapRanges(ranges: Range_2[] | NMRRange[], spectrum: Entr
         diaIDs?: string[] | undefined;
         nbAtoms?: number | undefined;
         integration?: number | undefined;
-        statistic?: {
-            mean: number;
-            sd: number;
-            min: number;
-            max: number;
-            nb: number;
-        } | undefined;
+        statistics?: NMRSignalStatistics | undefined;
         kind: string;
         id: string;
         peaks: {
@@ -2599,13 +2590,7 @@ export declare interface NMRSignal1D {
     nbAtoms?: number;
     integration?: number;
     peaks?: NMRPeak1D[];
-    statistic?: {
-        mean: number;
-        sd: number;
-        min: number;
-        max: number;
-        nb: number;
-    };
+    statistics?: NMRSignalStatistics;
 }
 
 export declare type NMRSignal1DWithAtomsAndDiaIDs = MakeMandatory<NMRSignal1D, 'atoms' | 'diaIDs' | 'nbAtoms'>;
@@ -2627,6 +2612,21 @@ export declare type NMRSignal2DWithID<T extends Peak2D_2 = Peak2D_2> = MakeManda
 
 export declare type NMRSignal2DWithId = MakeMandatory<NMRSignal2D, 'id'>;
 
+/**
+ * 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 NMRSignalStatistics {
+    mean: number;
+    min: number;
+    q1?: number;
+    median: number;
+    q3?: number;
+    max: number;
+    sd?: number;
+    nb: number;
+}
+
 export declare interface NMRZone {
     x: FromTo;
     y: FromTo;