npm - nmr-processing - Versions diffs - 6.0.1 → 6.0.5 - Mend

nmr-processing 6.0.1 → 6.0.5

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (38) hide show

package/lib/peaks/peaksToRanges.js +0 -1
package/lib/peaks/peaksToRanges.js.map +1 -1
package/lib/peaks/util/determineRealTop.js +2 -5
package/lib/peaks/util/determineRealTop.js.map +1 -1
package/lib/peaks/util/joinRanges.js +5 -5
package/lib/peaks/util/joinRanges.js.map +1 -1
package/lib/prediction/predictProton.js +1 -1
package/lib/prediction/predictProton.js.map +1 -1
package/lib/prediction/utils/getPredictions.js +1 -1
package/lib/prediction/utils/getPredictions.js.map +1 -1
package/lib/ranges/rangesToACS.js +8 -9
package/lib/ranges/rangesToACS.js.map +1 -1
package/lib/signals/simulation/simulate1D.js +2 -1
package/lib/signals/simulation/simulate1D.js.map +1 -1
package/lib-esm/peaks/peaksToRanges.js +0 -1
package/lib-esm/peaks/peaksToRanges.js.map +1 -1
package/lib-esm/peaks/util/determineRealTop.js +2 -2
package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
package/lib-esm/peaks/util/joinRanges.js +5 -5
package/lib-esm/peaks/util/joinRanges.js.map +1 -1
package/lib-esm/prediction/predictProton.js +1 -1
package/lib-esm/prediction/predictProton.js.map +1 -1
package/lib-esm/prediction/utils/getPredictions.js +1 -1
package/lib-esm/prediction/utils/getPredictions.js.map +1 -1
package/lib-esm/ranges/rangesToACS.js +8 -9
package/lib-esm/ranges/rangesToACS.js.map +1 -1
package/lib-esm/signals/simulation/simulate1D.js +2 -1
package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
package/package.json +17 -29
package/src/peaks/peaksToRanges.ts +0 -1
package/src/peaks/util/determineRealTop.ts +2 -2
package/src/peaks/util/joinRanges.ts +8 -5
package/src/prediction/predictProton.ts +1 -1
package/src/prediction/utils/getPredictions.ts +1 -1
package/src/ranges/rangesToACS.ts +18 -11
package/src/signals/simulation/simulate1D.ts +2 -1
package/src/ml-levenberg-marquardt.d.ts +0 -13
package/src/ml-spectra-processing.d.ts +0 -57

package/lib/peaks/peaksToRanges.js CHANGED Viewed

@@ -163,7 +163,6 @@ function peaksToRanges(data, peakList, options = {}) {
     }
     if (joinOverlapRanges)
         ranges = (0, joinRanges_1.joinRanges)(ranges);
-    // return new Ranges(ranges);
     return ranges;
 }
 exports.peaksToRanges = peaksToRanges;

package/lib/peaks/peaksToRanges.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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1	+ 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package/lib/peaks/util/determineRealTop.js CHANGED Viewed

@@ -1,10 +1,7 @@
 "use strict";
-var __importDefault = (this && this.__importDefault) || function (mod) {
-    return (mod && mod.__esModule) ? mod : { "default": mod };
-};
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.determineRealTop = void 0;
-const ml_levenberg_marquardt_1 = __importDefault(require("ml-levenberg-marquardt"));
+const ml_levenberg_marquardt_1 = require("ml-levenberg-marquardt");
 const ml_peak_shape_generator_1 = require("ml-peak-shape-generator");
 const direction8X = [-1, -1, -1, 0, 0, 1, 1, 1];
 const direction8Y = [-1, 0, 1, -1, 1, -1, 0, 1];
@@ -96,7 +93,7 @@ function fitGaussian(data, options) {
     let initialValues = [newCol, newRow, z[newCol + newRow * 3], 0.2, 0.2];
     let gradientDifference = [1e-4, 1e-4, 1e-3, 1e-3, 1e-3];
     let func = paramGaussian2D(intervalX, intervalY, 3);
-    let pFit = (0, ml_levenberg_marquardt_1.default)({ x: xAxis, y: z }, func, {
+    let pFit = (0, ml_levenberg_marquardt_1.levenbergMarquardt)({ x: xAxis, y: z }, func, {
         damping: 1.5,
         maxIterations: 100,
         errorTolerance: 1e-8,

package/lib/peaks/util/determineRealTop.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib/peaks/util/joinRanges.js CHANGED Viewed

@@ -4,14 +4,14 @@ exports.joinRanges = void 0;
 function joinRanges(ranges) {
     ranges.sort((a, b) => a.from - b.from);
     for (let i = 0; i < ranges.length - 1; i++) {
-        if (ranges[i].to > ranges[i + 1].from) {
-            const currentRange = ranges[i];
-            const nextRange = ranges[i + i];
-            ranges[i].to = Math.max(ranges[i + 1].to, ranges[i].to);
+        const currentRange = ranges[i];
+        const nextRange = ranges[i + 1];
+        if (currentRange.to > nextRange.from) {
+            currentRange.to = Math.max(nextRange.to, currentRange.to);
             if (currentRange.signals && nextRange.signals) {
                 currentRange.signals = currentRange.signals.concat(nextRange.signals);
             }
-            if (currentRange.integration) {
+            if (currentRange.integration !== undefined) {
                 currentRange.integration += nextRange.integration || 0;
             }
             ranges.splice(i + 1, 1);

package/lib/peaks/util/joinRanges.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- {"version":3,"file":"joinRanges.js","sourceRoot":"","sources":["../../../src/peaks/util/joinRanges.ts"],"names":[],"mappings":";;;AAEA,SAAgB,UAAU,CAAC,MAAkB;IAC3C,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC;~~IACvC~~,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,~~IAAI,~~MAAM,~~CAAC,CAAC,CAAC,CAAC,EAAE,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE;YACrC,MAAM,~~YAAY,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;~~YAC~~/B,MAAM,SAAS,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;~~YAChC~~,~~MAAM~~,~~CAAC~~,CAAC,~~CAAC,CAAC,~~EAAE,GAAG,~~IAAI~~,CAAC,~~GAAG~~,~~CAAC~~,~~MAAM~~,CAAC,~~CAAC~~,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,~~MAAM~~,CAAC,~~CAAC,CAAC,CAAC,~~EAAE,CAAC,CAAC;~~YACxD~~,IAAI,YAAY,CAAC,OAAO,IAAI,SAAS,CAAC,OAAO,EAAE;gBAC7C,YAAY,CAAC,OAAO,GAAG,YAAY,CAAC,OAAO,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;aACvE;YACD,IAAI,YAAY,CAAC,WAAW,EAAE;~~gBAC5B~~,YAAY,CAAC,WAAW,IAAI,SAAS,CAAC,WAAW,IAAI,CAAC,CAAC;aACxD;YACD,MAAM,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;YACxB,CAAC,EAAE,CAAC;SACL;KACF;~~IACD~~,OAAO,MAAM,CAAC;AAChB,CAAC;~~AAlBD~~,~~gCAkBC~~"}
1	+ {"version":3,"file":"joinRanges.js","sourceRoot":"","sources":["../../../src/peaks/util/joinRanges.ts"],"names":[],"mappings":";;;AAEA,SAAgB,UAAU,CAAC,MAAkB;IAC3C,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC;IAEvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,MAAM,YAAY,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QAC/B,MAAM,SAAS,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;QAEhC,IAAI,YAAY,CAAC,EAAE,GAAG,SAAS,CAAC,IAAI,EAAE;YACpC,YAAY,CAAC,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,SAAS,CAAC,EAAE,EAAE,YAAY,CAAC,EAAE,CAAC,CAAC;YAC1D,IAAI,YAAY,CAAC,OAAO,IAAI,SAAS,CAAC,OAAO,EAAE;gBAC7C,YAAY,CAAC,OAAO,GAAG,YAAY,CAAC,OAAO,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;aACvE;YACD,IAAI,YAAY,CAAC,WAAW,KAAK,SAAS,EAAE;gBAC1C,YAAY,CAAC,WAAW,IAAI,SAAS,CAAC,WAAW,IAAI,CAAC,CAAC;aACxD;YACD,MAAM,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;YACxB,CAAC,EAAE,CAAC;SACL;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AArBD,gCAqBC"}

package/lib/prediction/predictProton.js CHANGED Viewed

@@ -24,7 +24,7 @@ async function predictProton(molecule, options = {}) {
         formData.append('molfile', molfile);
         const response = await (0, cross_fetch_1.default)('https://www.nmrdb.org/service/predictor', {
             method: 'POST',
-            //@ts-expect-error
+            // @ts-expect-error RequestInit type does not include FormData.
             body: formData,
         });
         result = await response.text();

package/lib/prediction/predictProton.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib/prediction/utils/getPredictions.js CHANGED Viewed

@@ -3,7 +3,7 @@ Object.defineProperty(exports, "__esModule", { value: true });
 exports.getPredictions = void 0;
 async function getPredictions(key, molecule, predictOptions, predictor, predictions) {
     let prediction;
-    if (predictions && predictions[key]) {
+    if (predictions === null || predictions === void 0 ? void 0 : predictions[key]) {
         prediction = predictions[key];
     }
     else if (predictor) {

package/lib/prediction/utils/getPredictions.js.map CHANGED Viewed

	@@ -1 +1 @@
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1	+ {"version":3,"file":"getPredictions.js","sourceRoot":"","sources":["../../../src/prediction/utils/getPredictions.ts"],"names":[],"mappings":";;;AAMO,KAAK,UAAU,cAAc,CAClC,GAAW,EACX,QAAkB,EAClB,cAA8B,EAC9B,SAAsB,EACtB,WAAyB;IAEzB,IAAI,UAAoC,CAAC;IACzC,IAAI,WAAW,aAAX,WAAW,uBAAX,WAAW,CAAG,GAAG,CAAC,EAAE;QACtB,UAAU,GAAG,WAAW,CAAC,GAAG,CAAC,CAAC;KAC/B;SAAM,IAAI,SAAS,EAAE;QACpB,MAAM,aAAa,GAAG,SAAS,CAAC,GAAG,CAAC,CAAC;QACrC,UAAU,GAAG,aAAa;YACxB,CAAC,CAAC,MAAM,aAAa,CAAC,QAAQ,EAAE,cAAc,CAAC,GAAG,CAAC,CAAC;YACpD,CAAC,CAAC,SAAS,CAAC;KACf;IACD,OAAO,UAAU,CAAC;AACpB,CAAC;AAjBD,wCAiBC"}

package/lib/ranges/rangesToACS.js CHANGED Viewed

@@ -26,15 +26,14 @@ const globalOptions = {
 function rangesToACS(ranges, options = {}) {
     if (!options.nucleus)
         options.nucleus = '1H';
-    let nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
-    //@ts-expect-error
-    let defaultOptions = globalOptions[nucleus];
+    const nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
+    const defaultOptions = globalOptions[nucleus];
     options = Object.assign({}, defaultOptions, { ascending: false, format: 'IMJA' }, options);
     ranges = JSON.parse(JSON.stringify(ranges));
     if (options.ascending === true) {
         ranges.sort((a, b) => {
-            let fromA = Math.min(a.from, a.to);
-            let fromB = Math.min(b.from, b.to);
+            const fromA = Math.min(a.from, a.to);
+            const fromB = Math.min(b.from, b.to);
             return fromA - fromB;
         });
     }
@@ -48,8 +47,8 @@ function formatAcs(ranges, options) {
     let acs = spectroInformation(options);
     if (acs.length === 0)
         acs = 'δ ';
-    let acsRanges = [];
-    for (let range of ranges) {
+    const acsRanges = [];
+    for (const range of ranges) {
         if (uselessKind(range.kind, options.filter))
             continue;
         pushDelta(range, acsRanges, options);
@@ -62,7 +61,7 @@ function formatAcs(ranges, options) {
     }
 }
 function spectroInformation(options) {
-    let parenthesis = [];
+    const parenthesis = [];
     let strings = `${formatNucleus(options.nucleus)} NMR`;
     if (options.solvent) {
         parenthesis.push(formatMF(options.solvent));
@@ -81,7 +80,7 @@ function spectroInformation(options) {
 function pushDelta(range, acsRanges, options) {
     let strings = '';
     let parenthesis = [];
-    let fromTo = [range.from, range.to];
+    const fromTo = [range.from, range.to];
     if (range.signals) {
         range.signals = range.signals.filter((signal) => !uselessKind(signal.kind, options.filter));
     }

package/lib/ranges/rangesToACS.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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1	+ {"version":3,"file":"rangesToACS.js","sourceRoot":"","sources":["../../src/ranges/rangesToACS.ts"],"names":[],"mappings":";;;AAAA,uEAAoE;AACpE,mFAAgF;AAIhF,MAAM,aAAa,GAQf;IACF,CAAC,EAAE;QACD,OAAO,EAAE,IAAI;QACb,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;IACD,CAAC,EAAE;QACD,OAAO,EAAE,KAAK;QACd,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;IACD,CAAC,EAAE;QACD,OAAO,EAAE,KAAK;QACd,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;CACF,CAAC;AAmCF,SAAgB,WAAW,CACzB,MAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,CAAC,OAAO,CAAC,OAAO;QAAE,OAAO,CAAC,OAAO,GAAG,IAAI,CAAC;IAC7C,MAAM,OAAO,GAAG,OAAO,CAAC,OAAO,CAAC,WAAW,EAAE,CAAC,OAAO,CAAC,QAAQ,EAAE,EAAE,CAAC,CAAC;IACpE,MAAM,cAAc,GAAG,aAAa,CAAC,OAAO,CAAC,CAAC;IAC9C,OAAO,GAAG,MAAM,CAAC,MAAM,CACrB,EAAE,EACF,cAAc,EACd,EAAE,SAAS,EAAE,KAAK,EAAE,MAAM,EAAE,MAAM,EAAE,EACpC,OAAO,CACR,CAAC;IAEF,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CAAC,CAAC;IAC5C,IAAI,OAAO,CAAC,SAAS,KAAK,IAAI,EAAE;QAC9B,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;YACnB,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;YACrC,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;YACrC,OAAO,KAAK,GAAG,KAAK,CAAC;QACvB,CAAC,CAAC,CAAC;KACJ;IAED,IAAI,SAAS,GAAG,SAAS,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC;IAC3C,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC;QAAE,SAAS,IAAI,GAAG,CAAC;IAE3C,OAAO,SAAS,CAAC;AACnB,CAAC;AA3BD,kCA2BC;AAED,SAAS,SAAS,CAAC,MAAkB,EAAE,OAAY;IACjD,IAAI,GAAG,GAAG,kBAAkB,CAAC,OAAO,CAAC,CAAC;IACtC,IAAI,GAAG,CAAC,MAAM,KAAK,CAAC;QAAE,GAAG,GAAG,IAAI,CAAC;IACjC,MAAM,SAAS,GAAa,EAAE,CAAC;IAC/B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,IAAI,WAAW,CAAC,KAAK,CAAC,IAAI,EAAE,OAAO,CAAC,MAAM,CAAC;YAAE,SAAS;QACtD,SAAS,CAAC,KAAK,EAAE,SAAS,EAAE,OAAO,CAAC,CAAC;KACtC;IACD,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC,EAAE;QACxB,OAAO,GAAG,GAAG,SAAS,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACnC;SAAM;QACL,OAAO,EAAE,CAAC;KACX;AACH,CAAC;AAED,SAAS,kBAAkB,CAAC,OAAY;IACtC,MAAM,WAAW,GAAG,EAAE,CAAC;IACvB,IAAI,OAAO,GAAG,GAAG,aAAa,CAAC,OAAO,CAAC,OAAO,CAAC,MAAM,CAAC;IACtD,IAAI,OAAO,CAAC,OAAO,EAAE;QACnB,WAAW,CAAC,IAAI,CAAC,QAAQ,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC;KAC7C;IACD,IAAI,OAAO,CAAC,iBAAiB,EAAE;QAC7B,WAAW,CAAC,IAAI,CAAC,GAAG,CAAC,OAAO,CAAC,iBAAiB,GAAG,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;KACvE;IACD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC,EAAE;QAC1B,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,OAAO,CAAC;KAC/C;SAAM;QACL,OAAO,IAAI,MAAM,CAAC;KACnB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,SAAS,CAAC,KAAe,EAAE,SAAmB,EAAE,OAAY;IACnE,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,IAAI,WAAW,GAAQ,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,CAAC,KAAK,CAAC,IAAI,EAAE,KAAK,CAAC,EAAE,CAAC,CAAC;IAEtC,IAAI,KAAK,CAAC,OAAO,EAAE;QACjB,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAClC,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE,OAAO,CAAC,MAAM,CAAC,CACtD,CAAC;KACH;IAED,IAAI,KAAK,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;QAC7C,IAAI,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC;QAC5B,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;YACtB,IAAI,OAAO,CAAC,SAAS,KAAK,IAAI,EAAE;gBAC9B,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;oBACpB,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;gBAC3B,CAAC,CAAC,CAAC;aACJ;YACD,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;YAC3D,OAAO,IAAI,KAAK,WAAW,CAAC,KAAK,EAAE,OAAO,CAAC,EAAE,CAAC;YAC9C,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;gBAC1B,WAAW,GAAG,EAAE,CAAC;gBACjB,IAAI,MAAM,CAAC,KAAK,KAAK,SAAS,EAAE;oBAC9B,OAAO,GAAG,eAAe,CAAC,OAAO,CAAC,CAAC;oBACnC,OAAO,IAAI,MAAM,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;iBACzD;gBACD,MAAM,KAAK,GAAa;oBACtB,IAAI,EAAE,MAAM,CAAC,gBAAgB;oBAC7B,EAAE,EAAE,MAAM,CAAC,gBAAgB;iBAC5B,CAAC;gBACF,YAAY,CAAC,KAAK,EAAE,MAAM,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBAClD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;aACvE;YACD,OAAO,IAAI,GAAG,CAAC;SAChB;aAAM;YACL,WAAW,GAAG,EAAE,CAAC;YACjB,IAAI,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,KAAK,SAAS,EAAE;gBAClC,OAAO,IAAI,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;gBAC5D,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBACtD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;aACvE;iBAAM;gBACL,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;gBAC3D,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBACtD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,GAAG,CAAC;aAC5D;SACF;KACF;SAAM;QACL,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;QAC3D,MAAM,MAAM,GAAQ,EAAE,CAAC;QACvB,YAAY,CAAC,KAAK,EAAE,MAAM,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;QAClD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;YAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;KACvE;IACD,SAAS,C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package/lib/signals/simulation/simulate1D.js CHANGED Viewed

@@ -68,7 +68,8 @@ spinSystem, options = {}) {
         else {
             const hamiltonian = getHamiltonian(chemicalShifts, spinSystem.couplingConstants, multiplicity, spinSystem.connectivity, clusterFake);
             const hamSize = hamiltonian.rows;
-            //@ts-expect-error
+            // TODO: add support for sparse matrix in matrix types.
+            // @ts-expect-error sparse matrix not supported
             const evd = new ml_matrix_1.EVD(hamiltonian);
             const V = evd.eigenvectorMatrix;
             const diagB = evd.realEigenvalues;

package/lib/signals/simulation/simulate1D.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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package/lib-esm/peaks/peaksToRanges.js CHANGED Viewed

@@ -157,7 +157,6 @@ export function peaksToRanges(data, peakList, options = {}) {
     }
     if (joinOverlapRanges)
         ranges = joinRanges(ranges);
-    // return new Ranges(ranges);
     return ranges;
 }
 /**

package/lib-esm/peaks/peaksToRanges.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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1	+ 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package/lib-esm/peaks/util/determineRealTop.js CHANGED Viewed

@@ -1,4 +1,4 @@
-import LM from 'ml-levenberg-marquardt';
+import { levenbergMarquardt } from 'ml-levenberg-marquardt';
 import { Gaussian2D } from 'ml-peak-shape-generator';
 const direction8X = [-1, -1, -1, 0, 0, 1, 1, 1];
 const direction8Y = [-1, 0, 1, -1, 1, -1, 0, 1];
@@ -89,7 +89,7 @@ function fitGaussian(data, options) {
     let initialValues = [newCol, newRow, z[newCol + newRow * 3], 0.2, 0.2];
     let gradientDifference = [1e-4, 1e-4, 1e-3, 1e-3, 1e-3];
     let func = paramGaussian2D(intervalX, intervalY, 3);
-    let pFit = LM({ x: xAxis, y: z }, func, {
+    let pFit = levenbergMarquardt({ x: xAxis, y: z }, func, {
         damping: 1.5,
         maxIterations: 100,
         errorTolerance: 1e-8,

package/lib-esm/peaks/util/determineRealTop.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/peaks/util/joinRanges.js CHANGED Viewed

@@ -1,14 +1,14 @@
 export function joinRanges(ranges) {
     ranges.sort((a, b) => a.from - b.from);
     for (let i = 0; i < ranges.length - 1; i++) {
-        if (ranges[i].to > ranges[i + 1].from) {
-            const currentRange = ranges[i];
-            const nextRange = ranges[i + i];
-            ranges[i].to = Math.max(ranges[i + 1].to, ranges[i].to);
+        const currentRange = ranges[i];
+        const nextRange = ranges[i + 1];
+        if (currentRange.to > nextRange.from) {
+            currentRange.to = Math.max(nextRange.to, currentRange.to);
             if (currentRange.signals && nextRange.signals) {
                 currentRange.signals = currentRange.signals.concat(nextRange.signals);
             }
-            if (currentRange.integration) {
+            if (currentRange.integration !== undefined) {
                 currentRange.integration += nextRange.integration || 0;
             }
             ranges.splice(i + 1, 1);

package/lib-esm/peaks/util/joinRanges.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- {"version":3,"file":"joinRanges.js","sourceRoot":"","sources":["../../../src/peaks/util/joinRanges.ts"],"names":[],"mappings":"AAEA,MAAM,UAAU,UAAU,CAAC,MAAkB;IAC3C,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC;~~IACvC~~,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,~~IAAI,~~MAAM,~~CAAC,CAAC,CAAC,CAAC,EAAE,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE;YACrC,MAAM,~~YAAY,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;~~YAC~~/B,MAAM,SAAS,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;~~YAChC~~,~~MAAM~~,~~CAAC~~,CAAC,~~CAAC,CAAC,~~EAAE,GAAG,~~IAAI~~,CAAC,~~GAAG~~,~~CAAC~~,~~MAAM~~,CAAC,~~CAAC~~,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,~~MAAM~~,CAAC,~~CAAC,CAAC,CAAC,~~EAAE,CAAC,CAAC;~~YACxD~~,IAAI,YAAY,CAAC,OAAO,IAAI,SAAS,CAAC,OAAO,EAAE;gBAC7C,YAAY,CAAC,OAAO,GAAG,YAAY,CAAC,OAAO,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;aACvE;YACD,IAAI,YAAY,CAAC,WAAW,EAAE;~~gBAC5B~~,YAAY,CAAC,WAAW,IAAI,SAAS,CAAC,WAAW,IAAI,CAAC,CAAC;aACxD;YACD,MAAM,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;YACxB,CAAC,EAAE,CAAC;SACL;KACF;~~IACD~~,OAAO,MAAM,CAAC;AAChB,CAAC"}
1	+ {"version":3,"file":"joinRanges.js","sourceRoot":"","sources":["../../../src/peaks/util/joinRanges.ts"],"names":[],"mappings":"AAEA,MAAM,UAAU,UAAU,CAAC,MAAkB;IAC3C,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC;IAEvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,MAAM,YAAY,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QAC/B,MAAM,SAAS,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;QAEhC,IAAI,YAAY,CAAC,EAAE,GAAG,SAAS,CAAC,IAAI,EAAE;YACpC,YAAY,CAAC,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,SAAS,CAAC,EAAE,EAAE,YAAY,CAAC,EAAE,CAAC,CAAC;YAC1D,IAAI,YAAY,CAAC,OAAO,IAAI,SAAS,CAAC,OAAO,EAAE;gBAC7C,YAAY,CAAC,OAAO,GAAG,YAAY,CAAC,OAAO,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;aACvE;YACD,IAAI,YAAY,CAAC,WAAW,KAAK,SAAS,EAAE;gBAC1C,YAAY,CAAC,WAAW,IAAI,SAAS,CAAC,WAAW,IAAI,CAAC,CAAC;aACxD;YACD,MAAM,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;YACxB,CAAC,EAAE,CAAC;SACL;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC"}

package/lib-esm/prediction/predictProton.js CHANGED Viewed

@@ -18,7 +18,7 @@ export async function predictProton(molecule, options = {}) {
         formData.append('molfile', molfile);
         const response = await fetch('https://www.nmrdb.org/service/predictor', {
             method: 'POST',
-            //@ts-expect-error
+            // @ts-expect-error RequestInit type does not include FormData.
             body: formData,
         });
         result = await response.text();

package/lib-esm/prediction/predictProton.js.map CHANGED Viewed

	@@ -1 +1 @@
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1	+ {"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,MAAM,aAAa,CAAC;AAChC,OAAO,QAAQ,MAAM,WAAW,CAAC;AAEjC,OAAO,EACL,iCAAiC,EACjC,qBAAqB,EACrB,wBAAwB,GACzB,MAAM,mBAAmB,CAAC;AAG3B,OAAO,EAAE,WAAW,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAkB7D,MAAM,CAAC,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,QAAQ,GAAG,QAAQ,CAAC,cAAc,EAAE,CAAC;IACrC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,MAAM,CAAC;IACX,IAAI,KAAK,EAAE;QACT,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC;KACzB;IACD,IAAI,MAAM,KAAK,SAAS,EAAE;QACxB,MAAM,QAAQ,GAAG,IAAI,QAAQ,EAAE,CAAC;QAChC,QAAQ,CAAC,MAAM,CAAC,SAAS,EAAE,OAAO,CAAC,CAAC;QACpC,MAAM,QAAQ,GAAG,MAAM,KAAK,CAAC,yCAAyC,EAAE;YACtE,MAAM,EAAE,MAAM;YACd,+DAA+D;YAC/D,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;QACH,MAAM,GAAG,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;QAC/B,IAAI,KAAK,EAAE;YACT,KAAK,CAAC,OAAO,EAAE,MAAM,CAAC,CAAC;SACxB;KACF;IAED,MAAM,MAAM,GAAG,wBAAwB,CAAC,QAAQ,CAAC,CAAC;IAClD,MAAM,OAAO,GAAG,YAAY,CAAC,MAAM,EAAE,QAAQ,EAAE,MAAM,CAAC,CAAC;IACvD,MAAM,aAAa,GAAG,WAAW,CAAC,OAAO,CAAC,CAAC;IAC3C,OAAO;QACL,OAAO;QACP,MAAM;QACN,OAAO,EAAE,IAAI;QACb,aAAa;QACb,OAAO;QACP,MAAM,EAAE,eAAe,CAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAED,SAAS,YAAY,CACnB,MAAc,EACd,QAAkB,EAClB,MAAgB;IAEhB,IAAI,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC;QAAE,OAAO,EAAE,CAAC;IAC5C,IAAI,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;QAC1B,MAAM,KAAK,CAAC,wBAAwB,MAAM,EAAE,CAAC,CAAC;KAC/C;IACD,IAAI,cAAc,GAAG,qBAAqB,CAAC,QAAQ,EAAE,EAAE,UAAU,EAAE,IAAI,EAAE,CAAC,CAAC;IAC3E,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACtD,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;QACtB,IAAI,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QACxC,IAAI,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAChC,IAAI,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACjC,IAAI,MAAM,GAAgB;YACxB,KAAK,EAAE,CAAC,IAAI,CAAC;YACb,MAAM,EAAE,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;YACtB,OAAO,EAAE,CAAC;YACV,KAAK,EAAE,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;YACxB,EAAE,EAAE,EAAE;SACP,CAAC;QAEF,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;YACd,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;SACvD;QACD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,IAAI,CAAC,EAAE;YAC5C,IAAI,MAAM,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YACtC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,MAAM,CAAC,SAAS,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gBAClC,KAAK,EAAE,CAAC,MAAM,CAAC;gBACf,MAAM,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC;gBACxB,YAAY,EAAE,GAAG;gBACjB,UAAU,EAAE,cAAc,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC;aACzC,CAAC,CAAC;YACH,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;SACnD;QACD,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACtB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}

package/lib-esm/prediction/utils/getPredictions.js CHANGED Viewed

@@ -1,6 +1,6 @@
 export async function getPredictions(key, molecule, predictOptions, predictor, predictions) {
     let prediction;
-    if (predictions && predictions[key]) {
+    if (predictions === null || predictions === void 0 ? void 0 : predictions[key]) {
         prediction = predictions[key];
     }
     else if (predictor) {

package/lib-esm/prediction/utils/getPredictions.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- {"version":3,"file":"getPredictions.js","sourceRoot":"","sources":["../../../src/prediction/utils/getPredictions.ts"],"names":[],"mappings":"AAMA,MAAM,CAAC,KAAK,UAAU,cAAc,CAClC,GAAW,EACX,QAAkB,EAClB,cAA8B,EAC9B,SAAsB,EACtB,WAAyB;IAEzB,IAAI,UAAoC,CAAC;IACzC,IAAI,WAAW,~~IAAI~~,WAAW,~~CAAC~~,GAAG,CAAC,EAAE;~~QACnC~~,UAAU,GAAG,WAAW,CAAC,GAAG,CAAC,CAAC;KAC/B;SAAM,IAAI,SAAS,EAAE;QACpB,MAAM,aAAa,GAAG,SAAS,CAAC,GAAG,CAAC,CAAC;QACrC,UAAU,GAAG,aAAa;YACxB,CAAC,CAAC,MAAM,aAAa,CAAC,QAAQ,EAAE,cAAc,CAAC,GAAG,CAAC,CAAC;YACpD,CAAC,CAAC,SAAS,CAAC;KACf;IACD,OAAO,UAAU,CAAC;AACpB,CAAC"}
1	+ {"version":3,"file":"getPredictions.js","sourceRoot":"","sources":["../../../src/prediction/utils/getPredictions.ts"],"names":[],"mappings":"AAMA,MAAM,CAAC,KAAK,UAAU,cAAc,CAClC,GAAW,EACX,QAAkB,EAClB,cAA8B,EAC9B,SAAsB,EACtB,WAAyB;IAEzB,IAAI,UAAoC,CAAC;IACzC,IAAI,WAAW,aAAX,WAAW,uBAAX,WAAW,CAAG,GAAG,CAAC,EAAE;QACtB,UAAU,GAAG,WAAW,CAAC,GAAG,CAAC,CAAC;KAC/B;SAAM,IAAI,SAAS,EAAE;QACpB,MAAM,aAAa,GAAG,SAAS,CAAC,GAAG,CAAC,CAAC;QACrC,UAAU,GAAG,aAAa;YACxB,CAAC,CAAC,MAAM,aAAa,CAAC,QAAQ,EAAE,cAAc,CAAC,GAAG,CAAC,CAAC;YACpD,CAAC,CAAC,SAAS,CAAC;KACf;IACD,OAAO,UAAU,CAAC;AACpB,CAAC"}

package/lib-esm/ranges/rangesToACS.js CHANGED Viewed

@@ -23,15 +23,14 @@ const globalOptions = {
 export function rangesToACS(ranges, options = {}) {
     if (!options.nucleus)
         options.nucleus = '1H';
-    let nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
-    //@ts-expect-error
-    let defaultOptions = globalOptions[nucleus];
+    const nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
+    const defaultOptions = globalOptions[nucleus];
     options = Object.assign({}, defaultOptions, { ascending: false, format: 'IMJA' }, options);
     ranges = JSON.parse(JSON.stringify(ranges));
     if (options.ascending === true) {
         ranges.sort((a, b) => {
-            let fromA = Math.min(a.from, a.to);
-            let fromB = Math.min(b.from, b.to);
+            const fromA = Math.min(a.from, a.to);
+            const fromB = Math.min(b.from, b.to);
             return fromA - fromB;
         });
     }
@@ -44,8 +43,8 @@ function formatAcs(ranges, options) {
     let acs = spectroInformation(options);
     if (acs.length === 0)
         acs = 'δ ';
-    let acsRanges = [];
-    for (let range of ranges) {
+    const acsRanges = [];
+    for (const range of ranges) {
         if (uselessKind(range.kind, options.filter))
             continue;
         pushDelta(range, acsRanges, options);
@@ -58,7 +57,7 @@ function formatAcs(ranges, options) {
     }
 }
 function spectroInformation(options) {
-    let parenthesis = [];
+    const parenthesis = [];
     let strings = `${formatNucleus(options.nucleus)} NMR`;
     if (options.solvent) {
         parenthesis.push(formatMF(options.solvent));
@@ -77,7 +76,7 @@ function spectroInformation(options) {
 function pushDelta(range, acsRanges, options) {
     let strings = '';
     let parenthesis = [];
-    let fromTo = [range.from, range.to];
+    const fromTo = [range.from, range.to];
     if (range.signals) {
         range.signals = range.signals.filter((signal) => !uselessKind(signal.kind, options.filter));
     }

package/lib-esm/ranges/rangesToACS.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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1	+ 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package/lib-esm/signals/simulation/simulate1D.js CHANGED Viewed

@@ -63,7 +63,8 @@ spinSystem, options = {}) {
         else {
             const hamiltonian = getHamiltonian(chemicalShifts, spinSystem.couplingConstants, multiplicity, spinSystem.connectivity, clusterFake);
             const hamSize = hamiltonian.rows;
-            //@ts-expect-error
+            // TODO: add support for sparse matrix in matrix types.
+            // @ts-expect-error sparse matrix not supported
             const evd = new EVD(hamiltonian);
             const V = evd.eigenvectorMatrix;
             const diagB = evd.realEigenvalues;

package/lib-esm/signals/simulation/simulate1D.js.map CHANGED Viewed

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

@@ -1,6 +1,6 @@
 {
   "name": "nmr-processing",
-  "version": "6.0.1",
+  "version": "6.0.5",
   "description": "Pure functions allowing to process NMR spectra.",
   "main": "./lib/index.js",
   "module": "./lib-esm/index.js",
@@ -22,7 +22,7 @@
     "prepack": "npm run tsc",
     "prettier": "prettier --check src",
     "prettier-write": "prettier --write src",
-    "test": "npm run test-coverage && npm run eslint",
+    "test": "npm run test-coverage && npm run check-types && npm run eslint && npm run prettier",
     "test-coverage": "npm run test-only -- --coverage",
     "test-only": "jest",
     "tsc": "npm run clean && npm run tsc-cjs && npm run tsc-esm",
@@ -37,55 +37,43 @@
     "url": "https://github.com/cheminfo/nmr-processing/issues"
   },
   "homepage": "https://github.com/cheminfo/nmr-processing#readme",
-  "jest": {
-    "preset": "ts-jest",
-    "testEnvironment": "node"
-  },
-  "prettier": {
-    "arrowParens": "always",
-    "semi": true,
-    "singleQuote": true,
-    "tabWidth": 2,
-    "trailingComma": "all"
-  },
   "devDependencies": {
-    "@types/jest": "^27.0.3",
+    "@types/jest": "^27.4.0",
     "cheminfo-build": "^1.1.11",
     "cheminfo-types": "^0.9.1",
-    "eslint": "^8.4.1",
-    "eslint-config-cheminfo-typescript": "^10.2.4",
-    "esm": "^3.2.25",
-    "jest": "^27.4.5",
+    "eslint": "^8.7.0",
+    "eslint-config-cheminfo-typescript": "^10.3.0",
+    "jest": "^27.4.7",
     "jest-matcher-deep-close-to": "^3.0.2",
     "md5": "^2.3.0",
-    "ml-array-median": "^1.1.5",
+    "ml-array-median": "^1.1.6",
     "nmr-xy-testdata": "^0.2.1",
     "openchemlib": "^7.4.3",
     "prettier": "^2.5.1",
     "rimraf": "^3.0.2",
-    "ts-jest": "^27.1.1",
-    "typescript": "^4.5.4"
+    "ts-jest": "^27.1.3",
+    "typescript": "^4.5.5"
   },
   "dependencies": {
     "assign-deep": "^1.0.1",
     "binary-search": "^1.3.6",
-    "cross-fetch": "^3.1.4",
+    "cross-fetch": "^3.1.5",
     "form-data": "^4.0.0",
     "is-any-array": "^2.0.0",
-    "ml-array-mean": "^1.1.5",
-    "ml-array-rescale": "^1.3.6",
-    "ml-array-sequential-fill": "^1.1.7",
-    "ml-array-sum": "^1.1.5",
-    "ml-gsd": "^9.0.4",
+    "ml-array-mean": "^1.1.6",
+    "ml-array-rescale": "^1.3.7",
+    "ml-array-sequential-fill": "^1.1.8",
+    "ml-array-sum": "^1.1.6",
+    "ml-gsd": "^9.1.0",
     "ml-hclust": "^3.1.0",
-    "ml-levenberg-marquardt": "^3.1.1",
+    "ml-levenberg-marquardt": "^4.0.0",
     "ml-matrix": "^6.8.2",
     "ml-matrix-convolution": "^1.0.0",
     "ml-matrix-peaks-finder": "^1.0.0",
     "ml-peak-shape-generator": "^4.0.1",
     "ml-simple-clustering": "^0.1.0",
     "ml-sparse-matrix": "^2.1.0",
-    "ml-spectra-processing": "^7.0.0",
+    "ml-spectra-processing": "^8.1.0",
     "ml-tree-set": "^0.1.1",
     "openchemlib-utils": "^1.8.0",
     "spectrum-generator": "^6.0.2"

package/src/peaks/peaksToRanges.ts CHANGED Viewed

@@ -258,7 +258,6 @@ export function peaksToRanges(
   }
   if (joinOverlapRanges) ranges = joinRanges(ranges);
-  // return new Ranges(ranges);
   return ranges;
 }

package/src/peaks/util/determineRealTop.ts CHANGED Viewed

@@ -1,4 +1,4 @@
-import LM from 'ml-levenberg-marquardt';
+import { levenbergMarquardt } from 'ml-levenberg-marquardt';
 import type { Peak2D } from 'ml-matrix-peaks-finder';
 import { Gaussian2D } from 'ml-peak-shape-generator';
@@ -121,7 +121,7 @@ function fitGaussian(
   let gradientDifference = [1e-4, 1e-4, 1e-3, 1e-3, 1e-3];
   let func = paramGaussian2D(intervalX, intervalY, 3);
-  let pFit = LM({ x: xAxis, y: z }, func, {
+  let pFit = levenbergMarquardt({ x: xAxis, y: z }, func, {
     damping: 1.5,
     maxIterations: 100,
     errorTolerance: 1e-8,

package/src/peaks/util/joinRanges.ts CHANGED Viewed

@@ -2,20 +2,23 @@ import type { NMRRange } from '../../xy/NMRRange';
 export function joinRanges(ranges: NMRRange[]) {
   ranges.sort((a, b) => a.from - b.from);
   for (let i = 0; i < ranges.length - 1; i++) {
-    if (ranges[i].to > ranges[i + 1].from) {
-      const currentRange = ranges[i];
-      const nextRange = ranges[i + i];
-      ranges[i].to = Math.max(ranges[i + 1].to, ranges[i].to);
+    const currentRange = ranges[i];
+    const nextRange = ranges[i + 1];
+    if (currentRange.to > nextRange.from) {
+      currentRange.to = Math.max(nextRange.to, currentRange.to);
       if (currentRange.signals && nextRange.signals) {
         currentRange.signals = currentRange.signals.concat(nextRange.signals);
       }
-      if (currentRange.integration) {
+      if (currentRange.integration !== undefined) {
         currentRange.integration += nextRange.integration || 0;
       }
       ranges.splice(i + 1, 1);
       i--;
     }
   }
   return ranges;
 }

package/src/prediction/predictProton.ts CHANGED Viewed

@@ -46,7 +46,7 @@ export async function predictProton(
     formData.append('molfile', molfile);
     const response = await fetch('https://www.nmrdb.org/service/predictor', {
       method: 'POST',
-      //@ts-expect-error
+      // @ts-expect-error RequestInit type does not include FormData.
       body: formData,
     });
     result = await response.text();

package/src/prediction/utils/getPredictions.ts CHANGED Viewed

@@ -12,7 +12,7 @@ export async function getPredictions(
   predictions?: Predictions,
 ) {
   let prediction: Prediction1D | undefined;
-  if (predictions && predictions[key]) {
+  if (predictions?.[key]) {
     prediction = predictions[key];
   } else if (predictor) {
     const fromPredictor = predictor[key];

package/src/ranges/rangesToACS.ts CHANGED Viewed

@@ -3,7 +3,15 @@ import { signalMultiplicityPattern } from '../signal/signalMultiplicityPattern';
 import type { NMRSignal1D } from '../signals/NMRSignal1D';
 import type { NMRRange } from '../xy/NMRRange';
-const globalOptions = {
+const globalOptions: Record<
+  string,
+  {
+    nucleus: string;
+    nbDecimalDelta: number;
+    nbDecimalJ: number;
+    observedFrequency: number;
+  }
+> = {
   h: {
     nucleus: '1H',
     nbDecimalDelta: 2,
@@ -62,9 +70,8 @@ export function rangesToACS(
   options: RangesToACSOptions = {},
 ) {
   if (!options.nucleus) options.nucleus = '1H';
-  let nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
-  //@ts-expect-error
-  let defaultOptions = globalOptions[nucleus];
+  const nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
+  const defaultOptions = globalOptions[nucleus];
   options = Object.assign(
     {},
     defaultOptions,
@@ -75,13 +82,13 @@ export function rangesToACS(
   ranges = JSON.parse(JSON.stringify(ranges));
   if (options.ascending === true) {
     ranges.sort((a, b) => {
-      let fromA = Math.min(a.from, a.to);
-      let fromB = Math.min(b.from, b.to);
+      const fromA = Math.min(a.from, a.to);
+      const fromB = Math.min(b.from, b.to);
       return fromA - fromB;
     });
   }
-  let acsString = formatAcs(ranges, options);
+  let acsString = formatAcs(ranges, options);
   if (acsString.length > 0) acsString += '.';
   return acsString;
@@ -90,8 +97,8 @@ export function rangesToACS(
 function formatAcs(ranges: NMRRange[], options: any) {
   let acs = spectroInformation(options);
   if (acs.length === 0) acs = 'δ ';
-  let acsRanges: string[] = [];
-  for (let range of ranges) {
+  const acsRanges: string[] = [];
+  for (const range of ranges) {
     if (uselessKind(range.kind, options.filter)) continue;
     pushDelta(range, acsRanges, options);
   }
@@ -103,7 +110,7 @@ function formatAcs(ranges: NMRRange[], options: any) {
 }
 function spectroInformation(options: any) {
-  let parenthesis = [];
+  const parenthesis = [];
   let strings = `${formatNucleus(options.nucleus)} NMR`;
   if (options.solvent) {
     parenthesis.push(formatMF(options.solvent));
@@ -122,7 +129,7 @@ function spectroInformation(options: any) {
 function pushDelta(range: NMRRange, acsRanges: string[], options: any) {
   let strings = '';
   let parenthesis: any = [];
-  let fromTo = [range.from, range.to];
+  const fromTo = [range.from, range.to];
   if (range.signals) {
     range.signals = range.signals.filter(

package/src/signals/simulation/simulate1D.ts CHANGED Viewed

@@ -133,7 +133,8 @@ export default function simulate1D(
         clusterFake,
       );
       const hamSize = hamiltonian.rows;
-      //@ts-expect-error
+      // TODO: add support for sparse matrix in matrix types.
+      // @ts-expect-error sparse matrix not supported
       const evd = new EVD(hamiltonian);
       const V = evd.eigenvectorMatrix;
       const diagB = evd.realEigenvalues;

package/src/ml-levenberg-marquardt.d.ts DELETED Viewed

@@ -1,13 +0,0 @@
-declare module 'ml-levenberg-marquardt' {
-  import type { DataXY } from 'cheminfo-types';
-  export default function levenbergMarquardt(
-    data: DataXY,
-    parametrizedFunction: (p: number[]) => (t: number) => number,
-    options?: any,
-  ): {
-    parameterValues: Array<number>;
-    parameterError: number;
-    iterations: number;
-  };
-}

package/src/ml-spectra-processing.d.ts DELETED Viewed

@@ -1,57 +0,0 @@
-declare module 'ml-spectra-processing' {
-  interface XYNumberArray {
-    x: Array<number> | Float64Array;
-    y: Array<number> | Float64Array;
-  }
-  function xyExtract(
-    data: XYNumberArray,
-    options?: { zones: { from: number; to: number }[] },
-  ): XYNumberArray;
-  interface XNoiseSanPlotOptions {
-    mask?: boolean[];
-    cutOff?: number;
-    logBaseY?: number;
-    refine?: boolean;
-    magnitudeMode?: boolean;
-    scaleFactor?: number;
-    factorStd?: number;
-    fixOffset?: boolean;
-  }
-  interface XNoiseSanPlotResult {
-    positive: number;
-    negative: number;
-    snr: number;
-    sanplot: {
-      positive: XYNumberArray;
-      negative: XYNumberArray;
-    };
-  }
-  function xNoiseSanPlot(
-    data: number[] | Float64Array,
-    options?: XNoiseSanPlotOptions,
-  ): XNoiseSanPlotResult;
-  function xAbsoluteMedian(data: number[] | Float64Array): number;
-  interface XGetFromToIndexOptions {
-    fromIndex?: number;
-    toIndex?: number;
-    from?: number;
-    to?: number;
-  }
-  interface XYIntegrationOptions extends XGetFromToIndexOptions {}
-  function xyIntegration(
-    data: XYNumberArray,
-    options?: XYIntegrationOptions,
-  ): number;
-  function xGetFromToIndex(
-    x: number[] | Float64Array,
-    options?: XGetFromToIndexOptions,
-  ): number;
-}