@zakodium/nmr-types 0.2.1 → 0.3.1

package/dist/nmr-types.d.ts

@@ -331,7 +331,7 @@ export declare interface Integral {
     to: number;
     absolute: number;
     integral: number;
-    kind: string;
+    kind: SignalKind;
 }
 
 export declare interface Integrals {
@@ -340,11 +340,33 @@ export declare interface Integrals {
 }
 
 export declare interface Jcoupling {
+    /**
+     * The value of the coupling in Hz
+     */
     coupling: number;
     atoms?: number[];
     assignment?: string | string[];
     diaIDs?: string[];
+    /**
+     * The spin of the nucleus involved in the coupling
+     * most of the time it is 1/2 (1H, 13C, 15N, etc.)
+     * but typically for [2H] it is 1
+     */
+    spin?: number;
+    /**
+     * With how many other nuclei this coupling is observed
+     */
+    nbCouplings?: number;
+    /**
+     * The multiplicity label associated with the coupling like "d", "t", "q", etc.
+     */
     multiplicity?: string;
+    /**
+     * The length of the coupling path (number of bonds)
+     * for example for a geminal coupling it is 2
+     * This is important when you have 2 couplings with the same diaIDs but different path lengths
+     * like in the case of 1,2-disubstituted benzene (same substitutant)
+     */
     pathLength?: number;
 }
 
@@ -391,7 +413,7 @@ export declare type MatrixProperties = Record<string, Properties>;
 
 export declare interface NMRPeak1D extends PeakXYWidth {
     id?: string;
-    kind?: string;
+    kind?: SignalKind;
     shape?: Shape1D;
     originalX?: number;
 }
@@ -402,7 +424,7 @@ export declare interface NMRRange {
     id?: string;
     assignment?: string;
     diaIDs?: string[];
-    kind?: string;
+    kind?: SignalKind;
     pubIntegral?: number;
     integration?: number;
     multiplicity?: string;
@@ -415,7 +437,7 @@ export declare interface NMRSignal1D {
     js?: Jcoupling[];
     atoms?: number[];
     assignment?: string;
-    kind?: string;
+    kind?: SignalKind;
     multiplicity?: string;
     diaIDs?: string[];
     nbAtoms?: number;
@@ -572,7 +594,7 @@ export declare interface ShiftXOptions {
 
 export declare interface Signal {
     id: string;
-    kind?: string;
+    kind?: SignalKind;
 }
 
 export declare interface Signal1D extends Required<Pick<NMRSignal1D, ObjectKeys>>, Omit<NMRSignal1D, ObjectKeys> {
@@ -596,6 +618,8 @@ declare interface SignalAxis {
     originalDelta: number;
 }
 
+export declare type SignalKind = 'unspecified' | 'unknown' | 'signal' | 'residualSolvent' | 'reference' | 'solvent' | 'impurity' | 'standard' | 'artifact' | 'p1' | 'p2' | 'p3';
+
 export declare interface SignalProcessingFilter extends BaseFilter {
     name: 'signalProcessing';
     value: MatrixOptions<FilterOptions>;
@@ -685,7 +709,7 @@ export declare interface Zone {
     x: ZoneAxis;
     y: ZoneAxis;
     signals: Signal2D[];
-    kind?: string;
+    kind?: SignalKind;
     assignment?: string;
 }
 

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "@zakodium/nmr-types",
-  "version": "0.2.1",
+  "version": "0.3.1",
   "description": "Types related to NMR data processing.",
   "author": "Zakodium Sàrl",
   "license": "CC-BY-NC-SA-4.0",
@@ -28,7 +28,7 @@
     "esbuild": "^0.25.10",
     "rimraf": "^6.0.1",
     "typescript": "~5.9.3",
-    "vitest": "^3.2.4"
+    "vitest": "^4.0.1"
   },
   "dependencies": {
     "ml-peak-shape-generator": "^4.2.0",
@@ -38,5 +38,5 @@
   "volta": {
     "extends": "../../../package.json"
   },
-  "gitHead": "590a8e4b1d464902733151fcefa7c9a739fddccf"
+  "gitHead": "b10db9c8821bb100501d3d2373ac16a4eac7b345"
 }