nmr-processing 8.6.1 → 8.7.0

package/lib/index.d.ts

@@ -2,6 +2,8 @@ export * from 'gyromagnetic-ratio';
 export * from './constants/impurities';
 export * from './constants/couplingPatterns';
 export * from './peaks/peaksFilterImpurities';
+export * from './peaks/peaksToXY';
+export * from './peaks/peakToXY';
 export * from './prediction/predictProton';
 export * from './prediction/predictCarbon';
 export * from './prediction/predictCOSY';

package/lib/index.js

@@ -18,6 +18,8 @@ __exportStar(require("gyromagnetic-ratio"), exports);
 __exportStar(require("./constants/impurities"), exports);
 __exportStar(require("./constants/couplingPatterns"), exports);
 __exportStar(require("./peaks/peaksFilterImpurities"), exports);
+__exportStar(require("./peaks/peaksToXY"), exports);
+__exportStar(require("./peaks/peakToXY"), exports);
 __exportStar(require("./prediction/predictProton"), exports);
 __exportStar(require("./prediction/predictCarbon"), exports);
 __exportStar(require("./prediction/predictCOSY"), exports);

package/lib/index.js.map

@@ -1 +1 @@
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+{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;AAAA,qDAAmC;AACnC,yDAAuC;AACvC,+DAA6C;AAE7C,gEAA8C;AAC9C,oDAAkC;AAClC,mDAAiC;AAEjC,6DAA2C;AAC3C,6DAA2C;AAC3C,2DAAyC;AACzC,2DAAyC;AACzC,2DAAyC;AACzC,0DAAwC;AACxC,iEAA+C;AAE/C,gEAA8C;AAC9C,iEAA+C;AAC/C,8DAA4C;AAE5C,uDAAqC;AACrC,sDAAoC;AAEpC,4DAA0C;AAC1C,wDAAsC;AACtC,yDAAuC;AAEvC,wDAAsC;AACtC,8DAA4C;AAC5C,2DAAyC;AAEzC,0DAAwC;AACxC,2DAAyC;AACzC,2DAAyC;AAEzC,4DAA0C;AAC1C,wDAAsC;AAEtC,0DAAwC;AACxC,+DAA6C;AAC7C,+DAA6C;AAE7C,6DAA2C;AAC3C,6DAA2C;AAE3C,4DAA0C"}

package/lib/peaks/peakToXY.d.ts

@@ -0,0 +1,3 @@
+import { PeakXYWidth } from 'cheminfo-types';
+import { OptionsSG1D } from 'spectrum-generator';
+export declare function peakToXY(peak: PeakXYWidth, options?: OptionsSG1D): import("cheminfo-types").DataXY<import("cheminfo-types").DoubleArray>;

package/lib/peaks/peakToXY.js

@@ -0,0 +1,9 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.peakToXY = void 0;
+const peaksToXY_1 = require("./peaksToXY");
+function peakToXY(peak, options = {}) {
+    return (0, peaksToXY_1.peaksToXY)([peak], options);
+}
+exports.peakToXY = peakToXY;
+//# sourceMappingURL=peakToXY.js.map

package/lib/peaks/peakToXY.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"peakToXY.js","sourceRoot":"","sources":["../../src/peaks/peakToXY.ts"],"names":[],"mappings":";;;AAGA,2CAAwC;AAExC,SAAgB,QAAQ,CAAC,IAAiB,EAAE,UAAuB,EAAE;IACnE,OAAO,IAAA,qBAAS,EAAC,CAAC,IAAI,CAAC,EAAE,OAAO,CAAC,CAAC;AACpC,CAAC;AAFD,4BAEC"}

package/lib/peaks/peaksToXY.d.ts

@@ -0,0 +1,3 @@
+import { PeakXYWidth } from 'cheminfo-types';
+import { OptionsSG1D } from 'spectrum-generator';
+export declare function peaksToXY(peaks: PeakXYWidth[], options?: OptionsSG1D): import("cheminfo-types").DataXY<import("cheminfo-types").DoubleArray>;

package/lib/peaks/peaksToXY.js

@@ -0,0 +1,17 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.peaksToXY = void 0;
+const spectrum_generator_1 = require("spectrum-generator");
+function peaksToXY(peaks, options = {}) {
+    const { from, to, nbPoints = 1024, shape } = options;
+    return (0, spectrum_generator_1.generateSpectrum)(peaks, {
+        generator: {
+            from,
+            to,
+            nbPoints,
+            shape,
+        },
+    });
+}
+exports.peaksToXY = peaksToXY;
+//# sourceMappingURL=peaksToXY.js.map

package/lib/peaks/peaksToXY.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"peaksToXY.js","sourceRoot":"","sources":["../../src/peaks/peaksToXY.ts"],"names":[],"mappings":";;;AACA,2DAAmE;AAEnE,SAAgB,SAAS,CAAC,KAAoB,EAAE,UAAuB,EAAE;IACvE,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,QAAQ,GAAG,IAAI,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IACrD,OAAO,IAAA,qCAAgB,EAAC,KAAK,EAAE;QAC7B,SAAS,EAAE;YACT,IAAI;YACJ,EAAE;YACF,QAAQ;YACR,KAAK;SACN;KACF,CAAC,CAAC;AACL,CAAC;AAVD,8BAUC"}

package/lib-esm/index.js

@@ -2,6 +2,8 @@ export * from 'gyromagnetic-ratio';
 export * from './constants/impurities';
 export * from './constants/couplingPatterns';
 export * from './peaks/peaksFilterImpurities';
+export * from './peaks/peaksToXY';
+export * from './peaks/peakToXY';
 export * from './prediction/predictProton';
 export * from './prediction/predictCarbon';
 export * from './prediction/predictCOSY';

package/lib-esm/index.js.map

@@ -1 +1 @@
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+{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AAEvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AAEzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AAEtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC"}

package/lib-esm/peaks/peakToXY.js

@@ -0,0 +1,5 @@
+import { peaksToXY } from './peaksToXY';
+export function peakToXY(peak, options = {}) {
+    return peaksToXY([peak], options);
+}
+//# sourceMappingURL=peakToXY.js.map

package/lib-esm/peaks/peakToXY.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"peakToXY.js","sourceRoot":"","sources":["../../src/peaks/peakToXY.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,SAAS,EAAE,MAAM,aAAa,CAAC;AAExC,MAAM,UAAU,QAAQ,CAAC,IAAiB,EAAE,UAAuB,EAAE;IACnE,OAAO,SAAS,CAAC,CAAC,IAAI,CAAC,EAAE,OAAO,CAAC,CAAC;AACpC,CAAC"}

package/lib-esm/peaks/peaksToXY.js

@@ -0,0 +1,13 @@
+import { generateSpectrum } from 'spectrum-generator';
+export function peaksToXY(peaks, options = {}) {
+    const { from, to, nbPoints = 1024, shape } = options;
+    return generateSpectrum(peaks, {
+        generator: {
+            from,
+            to,
+            nbPoints,
+            shape,
+        },
+    });
+}
+//# sourceMappingURL=peaksToXY.js.map

package/lib-esm/peaks/peaksToXY.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"peaksToXY.js","sourceRoot":"","sources":["../../src/peaks/peaksToXY.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,gBAAgB,EAAe,MAAM,oBAAoB,CAAC;AAEnE,MAAM,UAAU,SAAS,CAAC,KAAoB,EAAE,UAAuB,EAAE;IACvE,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,QAAQ,GAAG,IAAI,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IACrD,OAAO,gBAAgB,CAAC,KAAK,EAAE;QAC7B,SAAS,EAAE;YACT,IAAI;YACJ,EAAE;YACF,QAAQ;YACR,KAAK;SACN;KACF,CAAC,CAAC;AACL,CAAC"}

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "nmr-processing",
-  "version": "8.6.1",
+  "version": "8.7.0",
   "description": "Pure functions allowing to process NMR spectra.",
   "main": "./lib/index.js",
   "module": "./lib-esm/index.js",
@@ -76,6 +76,6 @@
     "ml-tree-set": "^0.1.1",
     "nmr-correlation": "^2.3.3",
     "openchemlib-utils": "^1.11.0",
-    "spectrum-generator": "8.0.3"
+    "spectrum-generator": "^8.0.4"
   }
 }

package/src/index.ts

@@ -3,6 +3,8 @@ export * from './constants/impurities';
 export * from './constants/couplingPatterns';
 
 export * from './peaks/peaksFilterImpurities';
+export * from './peaks/peaksToXY';
+export * from './peaks/peakToXY';
 
 export * from './prediction/predictProton';
 export * from './prediction/predictCarbon';

package/src/peaks/peakToXY.ts

@@ -0,0 +1,8 @@
+import { PeakXYWidth } from 'cheminfo-types';
+import { OptionsSG1D } from 'spectrum-generator';
+
+import { peaksToXY } from './peaksToXY';
+
+export function peakToXY(peak: PeakXYWidth, options: OptionsSG1D = {}) {
+  return peaksToXY([peak], options);
+}

package/src/peaks/peaksToXY.ts

@@ -0,0 +1,14 @@
+import { PeakXYWidth } from 'cheminfo-types';
+import { generateSpectrum, OptionsSG1D } from 'spectrum-generator';
+
+export function peaksToXY(peaks: PeakXYWidth[], options: OptionsSG1D = {}) {
+  const { from, to, nbPoints = 1024, shape } = options;
+  return generateSpectrum(peaks, {
+    generator: {
+      from,
+      to,
+      nbPoints,
+      shape,
+    },
+  });
+}