nmr-processing 9.7.3 → 9.7.4

package/lib/xy/xyAutoPeaksPicking.d.ts

@@ -44,3 +44,11 @@ export interface OptionsXYAutoPeaksPicking extends Partial<GetPeakListOptions> {
 }
 export type NMRPeak1DWithShapeID = MakeMandatory<NMRPeak1D, 'id' | 'shape'>;
 export declare function xyAutoPeaksPicking(data: DataXY, options: OptionsXYAutoPeaksPicking): NMRPeak1DWithShapeID[];
+/**
+ * error for default windowSize computation
+ * out in data, all data relative to the computation
+ */
+export declare class XYAutoPeaksPickingWindowSizeError extends Error {
+    data: Record<string, unknown>;
+    constructor(data: Record<string, unknown>);
+}

package/lib/xy/xyAutoPeaksPicking.js

@@ -1,6 +1,6 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.xyAutoPeaksPicking = void 0;
+exports.XYAutoPeaksPickingWindowSizeError = exports.xyAutoPeaksPicking = void 0;
 const ml_gsd_1 = require("ml-gsd");
 const ml_spectra_processing_1 = require("ml-spectra-processing");
 const convertWidthToHz_1 = require("../peaks/util/convertWidthToHz");
@@ -10,6 +10,19 @@ function xyAutoPeaksPicking(data, options) {
     // we can consider a peak with of 0.5 Hz for the windowSize
     let ws = Math.max(Math.round(pointsPerHz / 2), 5);
     const { windowSize = ws - (ws % 2) + 1, polynomial = 3 } = sgOptions;
+    // check falsy values including NaN
+    if (!windowSize) {
+        throw new XYAutoPeaksPickingWindowSizeError({
+            windowSize,
+            ws,
+            pointsPerHz,
+            frequency,
+            x: data.x.slice(0, 2),
+            sgOptions,
+            autoWindowSizeFormula: 'ws - (ws % 2) + 1',
+            pointsPerHzFormula: '1 / frequency / (x[1] - x[0])',
+        });
+    }
     if (data.x.length < windowSize)
         return [];
     if (from !== undefined && to !== undefined) {
@@ -108,4 +121,15 @@ function toNMRPeak1DStructure(peak) {
         shape,
     };
 }
+/**
+ * error for default windowSize computation
+ * out in data, all data relative to the computation
+ */
+class XYAutoPeaksPickingWindowSizeError extends Error {
+    constructor(data) {
+        super('windowSize must be an odd integer >= 5, check data property of this error for contextual information');
+        this.data = data;
+    }
+}
+exports.XYAutoPeaksPickingWindowSizeError = XYAutoPeaksPickingWindowSizeError;
 //# sourceMappingURL=xyAutoPeaksPicking.js.map

package/lib/xy/xyAutoPeaksPicking.js.map

@@ -1 +1 @@
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+{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":";;;AACA,mCAUgB;AAEhB,iEAI+B;AAG/B,qEAAkE;AAgElE,SAAgB,kBAAkB,CAChC,IAAY,EACZ,OAAkC;IAElC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,SAAS,EACT,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,YAAY,GAAG,CAAC,EAChB,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,SAAS,GAAG,EAAE,EACd,SAAS,GAAG,UAAU,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,WAAW,GAAG,CAAC,GAAG,SAAS,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC1D,2DAA2D;IAC3D,IAAI,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;IAElD,MAAM,EAAE,UAAU,GAAG,EAAE,GAAG,CAAC,EAAE,GAAG,CAAC,CAAC,GAAG,CAAC,EAAE,UAAU,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC;IAErE,mCAAmC;IACnC,IAAI,CAAC,UAAU,EAAE;QACf,MAAM,IAAI,iCAAiC,CAAC;YAC1C,UAAU;YACV,EAAE;YACF,WAAW;YACX,SAAS;YACT,CAAC,EAAE,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC;YACrB,SAAS;YACT,qBAAqB,EAAE,mBAAmB;YAC1C,kBAAkB,EAAE,+BAA+B;SACpD,CAAC,CAAC;KACJ;IAED,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,UAAU;QAAE,OAAO,EAAE,CAAC;IAE1C,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,IAAA,iCAAS,EAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAuB;QACvC,KAAK;QACL,SAAS;QACT,UAAU;QACV,QAAQ;QACR,YAAY;QACZ,WAAW,EAAE,IAAI;QACjB,SAAS,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE;QACrC,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,QAAQ,SAAS,EAAE;QACjB,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;SAC1C;QACD,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC,CAAC;SACvD;QACD,KAAK,MAAM,CAAC,CAAC;YACX,OAAO;gBACL,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC;gBACpC,GAAG,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC;aAClD,CAAC;SACH;QACD,OAAO,CAAC,CAAC;YACP,MAAM,SAAS,GAAU,SAAS,CAAC;YACnC,4EAA4E;YAC5E,MAAM,KAAK,CAAC,wBAAwB,SAAS,EAAE,CAAC,CAAC;SAClD;KACF;AACH,CAAC;AAvFD,gDAuFC;AAED,SAAS,gBAAgB,CACvB,IAAY,EACZ,MAA4B,EAC5B,cAAkC;IAElC,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;IAC5C,cAAc,CAAC,WAAW,GAAG,KAAK,CAAC;IACnC,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;AAC3C,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA2B;IAC5D,MAAM,EACJ,KAAK,EACL,SAAS,EACT,UAAU,EACV,QAAQ,EACR,WAAW,EACX,YAAY,EACZ,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,MAAM,KAAK,GAAG,IAAA,YAAG,EAAC,IAAI,EAAE;QACtB,SAAS;QACT,WAAW;QACX,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,MAAM,QAAQ,GAAG,IAAA,iBAAQ,EAAC,KAAK,EAAE,EAAE,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,CAAC,CAAC;IAE3D,MAAM,QAAQ,GAAG,UAAU;QACzB,CAAC,CAAC,IAAA,uBAAc,EAAC,QAAQ,EAAE;YACvB,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC,GAAG,CAAC,oBAAoB,CAAC;QAC9B,CAAC,CAAC,QAAQ,CAAC,GAAG,CAAC,oBAAoB,CAAC,CAAC;IAEvC,OAAO,IAAA,mCAAgB,EACrB,QAAQ;QACN,CAAC,CAAC,IAAA,sBAAa,EAAC,IAAI,EAAE,QAAQ,EAAE;YAC5B,KAAK;YACL,YAAY;YACZ,YAAY;SACb,CAAC,CAAC,GAAG,CAAC,oBAAoB,CAAC;QAC9B,CAAC,CAAC,QAAQ,EACZ,EAAE,SAAS,EAAE,CACd,CAAC;AACJ,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,IAAA,qCAAa,EAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,IAAA,uCAAe,EAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC;AAED,SAAS,oBAAoB,CAC3B,IAAyC;IAEzC,MAAM,EAAE,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,GAAG,IAAI,CAAC;IACxC,OAAO;QACL,EAAE;QACF,CAAC;QACD,CAAC;QACD,KAAK;QACL,KAAK;KACN,CAAC;AACJ,CAAC;AAED;;;GAGG;AACH,MAAa,iCAAkC,SAAQ,KAAK;IAE1D,YAAY,IAA6B;QACvC,KAAK,CACH,sGAAsG,CACvG,CAAC;QACF,IAAI,CAAC,IAAI,GAAG,IAAI,CAAC;IACnB,CAAC;CACF;AARD,8EAQC"}

package/lib-esm/xy/xyAutoPeaksPicking.js

@@ -7,6 +7,19 @@ export function xyAutoPeaksPicking(data, options) {
     // we can consider a peak with of 0.5 Hz for the windowSize
     let ws = Math.max(Math.round(pointsPerHz / 2), 5);
     const { windowSize = ws - (ws % 2) + 1, polynomial = 3 } = sgOptions;
+    // check falsy values including NaN
+    if (!windowSize) {
+        throw new XYAutoPeaksPickingWindowSizeError({
+            windowSize,
+            ws,
+            pointsPerHz,
+            frequency,
+            x: data.x.slice(0, 2),
+            sgOptions,
+            autoWindowSizeFormula: 'ws - (ws % 2) + 1',
+            pointsPerHzFormula: '1 / frequency / (x[1] - x[0])',
+        });
+    }
     if (data.x.length < windowSize)
         return [];
     if (from !== undefined && to !== undefined) {
@@ -104,4 +117,14 @@ function toNMRPeak1DStructure(peak) {
         shape,
     };
 }
+/**
+ * error for default windowSize computation
+ * out in data, all data relative to the computation
+ */
+export class XYAutoPeaksPickingWindowSizeError extends Error {
+    constructor(data) {
+        super('windowSize must be an odd integer >= 5, check data property of this error for contextual information');
+        this.data = data;
+    }
+}
 //# sourceMappingURL=xyAutoPeaksPicking.js.map

package/lib-esm/xy/xyAutoPeaksPicking.js.map

@@ -1 +1 @@
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package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "nmr-processing",
-  "version": "9.7.3",
+  "version": "9.7.4",
   "description": "Pure functions allowing to process NMR spectra.",
   "main": "./lib/index.js",
   "module": "./lib-esm/index.js",

package/src/xy/xyAutoPeaksPicking.ts

@@ -112,6 +112,20 @@ export function xyAutoPeaksPicking(
 
   const { windowSize = ws - (ws % 2) + 1, polynomial = 3 } = sgOptions;
 
+  // check falsy values including NaN
+  if (!windowSize) {
+    throw new XYAutoPeaksPickingWindowSizeError({
+      windowSize,
+      ws,
+      pointsPerHz,
+      frequency,
+      x: data.x.slice(0, 2),
+      sgOptions,
+      autoWindowSizeFormula: 'ws - (ws % 2) + 1',
+      pointsPerHzFormula: '1 / frequency / (x[1] - x[0])',
+    });
+  }
+
   if (data.x.length < windowSize) return [];
 
   if (from !== undefined && to !== undefined) {
@@ -245,3 +259,17 @@ function toNMRPeak1DStructure(
     shape,
   };
 }
+
+/**
+ * error for default windowSize computation
+ * out in data, all data relative to the computation
+ */
+export class XYAutoPeaksPickingWindowSizeError extends Error {
+  data: Record<string, unknown>;
+  constructor(data: Record<string, unknown>) {
+    super(
+      'windowSize must be an odd integer >= 5, check data property of this error for contextual information',
+    );
+    this.data = data;
+  }
+}