nmr-processing 9.7.7 → 9.7.9-pre.1690349439

package/lib-esm/xyz/util/fft2d/zeroFilling.js

@@ -1,8 +1,6 @@
 export function zeroFilling(data, options) {
-    let { nbPoints, factor = 2, digitalFilterValue: grpdly = 0 } = options;
-    if (!nbPoints) {
-        nbPoints = 2 ** Math.round(Math.log2(data.re.length * factor));
-    }
+    const { factor = 2, digitalFilterValue: grpdly = 0 } = options;
+    const nbPoints = options.nbPoints || 2 ** Math.round(Math.log2(data.re.length * factor));
     let pointsToShift;
     if (grpdly > 0) {
         pointsToShift = Math.floor(grpdly);
@@ -11,8 +9,8 @@ export function zeroFilling(data, options) {
         pointsToShift = 0;
     }
     const { re, im } = data;
-    let newRE = new Float64Array(nbPoints);
-    let newIM = new Float64Array(nbPoints);
+    const newRE = new Float64Array(nbPoints);
+    const newIM = new Float64Array(nbPoints);
     const length = Math.min(nbPoints, re.length);
     newRE.set(re.slice(0, length - pointsToShift));
     newIM.set(im.slice(0, length - pointsToShift));

package/lib-esm/xyz/util/fft2d/zeroFilling.js.map

@@ -1 +1 @@
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+{"version":3,"file":"zeroFilling.js","sourceRoot":"","sources":["../../../../src/xyz/util/fft2d/zeroFilling.ts"],"names":[],"mappings":"AAQA,MAAM,UAAU,WAAW,CAAC,IAAc,EAAE,OAA2B;IACrE,MAAM,EAAE,MAAM,GAAG,CAAC,EAAE,kBAAkB,EAAE,MAAM,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IAE/D,MAAM,QAAQ,GACZ,OAAO,CAAC,QAAQ,IAAI,CAAC,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,MAAM,GAAG,MAAM,CAAC,CAAC,CAAC;IAE1E,IAAI,aAAa,CAAC;IAClB,IAAI,MAAM,GAAG,CAAC,EAAE;QACd,aAAa,GAAG,IAAI,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC;KACpC;SAAM;QACL,aAAa,GAAG,CAAC,CAAC;KACnB;IAED,MAAM,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,IAAI,CAAC;IAExB,MAAM,KAAK,GAAG,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IACzC,MAAM,KAAK,GAAG,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IAEzC,MAAM,MAAM,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,EAAE,EAAE,CAAC,MAAM,CAAC,CAAC;IAE7C,KAAK,CAAC,GAAG,CAAC,EAAE,CAAC,KAAK,CAAC,CAAC,EAAE,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC;IAC/C,KAAK,CAAC,GAAG,CAAC,EAAE,CAAC,KAAK,CAAC,CAAC,EAAE,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC;IAE/C,IAAI,aAAa,GAAG,CAAC,IAAI,aAAa,GAAG,QAAQ,EAAE;QACjD,KAAK,CAAC,GAAG,CAAC,EAAE,CAAC,KAAK,CAAC,EAAE,CAAC,MAAM,GAAG,aAAa,CAAC,EAAE,QAAQ,GAAG,aAAa,CAAC,CAAC;QACzE,KAAK,CAAC,GAAG,CAAC,EAAE,CAAC,KAAK,CAAC,EAAE,CAAC,MAAM,GAAG,aAAa,CAAC,EAAE,QAAQ,GAAG,aAAa,CAAC,CAAC;KAC1E;IAED,OAAO,EAAE,EAAE,EAAE,KAAK,EAAE,EAAE,EAAE,KAAK,EAAE,CAAC;AAClC,CAAC"}

package/lib-esm/xyz/util/formatZone.js

@@ -1,9 +1,9 @@
 import { v4 as generateID } from '@lukeed/uuid';
 export function formatZones(signals) {
-    let zones = [];
+    const zones = [];
     for (const signal of signals) {
-        let minMax1 = [Number.MAX_VALUE, 0];
-        let minMax2 = [Number.MAX_VALUE, 0];
+        const minMax1 = [Number.MAX_VALUE, 0];
+        const minMax2 = [Number.MAX_VALUE, 0];
         for (const peak of signal.peaks || []) {
             if (peak.minX < minMax1[0]) {
                 minMax1[0] = peak.minX;

package/lib-esm/xyz/util/formatZone.js.map

@@ -1 +1 @@
-{"version":3,"file":"formatZone.js","sourceRoot":"","sources":["../../../src/xyz/util/formatZone.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAKhD,MAAM,UAAU,WAAW,CAAC,OAA4B;IACtD,IAAI,KAAK,GAAoB,EAAE,CAAC;IAChC,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACpC,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACpC,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,KAAK,IAAI,EAAE,EAAE;YACrC,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;SACF;QACD,KAAK,CAAC,IAAI,CAAC;YACT,EAAE,EAAE,UAAU,EAAE;YAChB,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,OAAO,EAAE,CAAC,MAAM,CAAC;SAClB,CAAC,CAAC;KACJ;IACD,OAAO,KAAK,CAAC;AACf,CAAC"}
+{"version":3,"file":"formatZone.js","sourceRoot":"","sources":["../../../src/xyz/util/formatZone.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAKhD,MAAM,UAAU,WAAW,CAAC,OAA4B;IACtD,MAAM,KAAK,GAAoB,EAAE,CAAC;IAClC,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,MAAM,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACtC,MAAM,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACtC,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,KAAK,IAAI,EAAE,EAAE;YACrC,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;SACF;QACD,KAAK,CAAC,IAAI,CAAC;YACT,EAAE,EAAE,UAAU,EAAE;YAChB,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,OAAO,EAAE,CAAC,MAAM,CAAC;SAClB,CAAC,CAAC;KACJ;IACD,OAAO,KAAK,CAAC;AACf,CAAC"}

package/lib-esm/xyz/util/getMinMaxXY.js

@@ -0,0 +1,19 @@
+export function getMinMaxXY(info) {
+    const min = [];
+    const max = [];
+    for (let i = 0; i < info.baseFrequency.length; i++) {
+        const baseFrequency = Number.parseFloat(info.baseFrequency[i]);
+        const frequencyOffset = Number.parseFloat(info.frequencyOffset[i]);
+        const spectralWidth = Number.parseFloat(info.spectralWidth[i]);
+        const offset = frequencyOffset / baseFrequency;
+        min.push(offset - spectralWidth * 0.5);
+        max.push(offset + spectralWidth * 0.5);
+    }
+    return {
+        minX: min[0],
+        maxX: max[0],
+        minY: min[1],
+        maxY: max[1],
+    };
+}
+//# sourceMappingURL=getMinMaxXY.js.map

package/lib-esm/xyz/util/getMinMaxXY.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"getMinMaxXY.js","sourceRoot":"","sources":["../../../src/xyz/util/getMinMaxXY.ts"],"names":[],"mappings":"AAAA,MAAM,UAAU,WAAW,CAAC,IAAS;IACnC,MAAM,GAAG,GAAa,EAAE,CAAC;IACzB,MAAM,GAAG,GAAa,EAAE,CAAC;IACzB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,aAAa,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAClD,MAAM,aAAa,GAAG,MAAM,CAAC,UAAU,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC,CAAC;QAC/D,MAAM,eAAe,GAAG,MAAM,CAAC,UAAU,CAAC,IAAI,CAAC,eAAe,CAAC,CAAC,CAAC,CAAC,CAAC;QACnE,MAAM,aAAa,GAAG,MAAM,CAAC,UAAU,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC,CAAC;QAC/D,MAAM,MAAM,GAAG,eAAe,GAAG,aAAa,CAAC;QAC/C,GAAG,CAAC,IAAI,CAAC,MAAM,GAAG,aAAa,GAAG,GAAG,CAAC,CAAC;QACvC,GAAG,CAAC,IAAI,CAAC,MAAM,GAAG,aAAa,GAAG,GAAG,CAAC,CAAC;KACxC;IAED,OAAO;QACL,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;QACZ,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;QACZ,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;QACZ,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;KACb,CAAC;AACJ,CAAC"}

package/lib-esm/xyz/util/padData.js

@@ -1,18 +1,18 @@
 export function padData(spectraData, options) {
-    let { minX, maxX, minY, maxY } = spectraData;
+    const { minX, maxX, minY, maxY } = spectraData;
     const width = options.width;
-    let nbPoints = spectraData.z[0].length;
-    let nbSubSpectra = spectraData.z.length;
-    let yInterval = (maxY - minY) / (nbSubSpectra - 1);
-    let xInterval = (maxX - minX) / (nbPoints - 1);
+    const nbPoints = spectraData.z[0].length;
+    const nbSubSpectra = spectraData.z.length;
+    const yInterval = (maxY - minY) / (nbSubSpectra - 1);
+    const xInterval = (maxX - minX) / (nbPoints - 1);
     let yDiff = width - nbSubSpectra;
     let xDiff = Math.max(width - nbPoints, 0);
     if (xDiff % 2)
         xDiff++;
     if (yDiff % 2)
         yDiff++;
-    let xOffset = xDiff / 2;
-    let yOffset = yDiff / 2;
+    const xOffset = xDiff / 2;
+    const yOffset = yDiff / 2;
     const newMatrix = [];
     for (let i = 0; i < nbSubSpectra + yDiff; i++) {
         newMatrix.push(new Float64Array(nbPoints + xDiff));

package/lib-esm/xyz/util/padData.js.map

@@ -1 +1 @@
-{"version":3,"file":"padData.js","sourceRoot":"","sources":["../../../src/xyz/util/padData.ts"],"names":[],"mappings":"AAEA,MAAM,UAAU,OAAO,CACrB,WAA6B,EAC7B,OAA0B;IAE1B,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,WAAW,CAAC;IAE7C,MAAM,KAAK,GAAG,OAAO,CAAC,KAAK,CAAC;IAE5B,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACvC,IAAI,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;IAExC,IAAI,SAAS,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,YAAY,GAAG,CAAC,CAAC,CAAC;IACnD,IAAI,SAAS,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,GAAG,CAAC,CAAC,CAAC;IAE/C,IAAI,KAAK,GAAG,KAAK,GAAG,YAAY,CAAC;IACjC,IAAI,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,QAAQ,EAAE,CAAC,CAAC,CAAC;IAC1C,IAAI,KAAK,GAAG,CAAC;QAAE,KAAK,EAAE,CAAC;IACvB,IAAI,KAAK,GAAG,CAAC;QAAE,KAAK,EAAE,CAAC;IAEvB,IAAI,OAAO,GAAG,KAAK,GAAG,CAAC,CAAC;IACxB,IAAI,OAAO,GAAG,KAAK,GAAG,CAAC,CAAC;IAExB,MAAM,SAAS,GAAmB,EAAE,CAAC;IACrC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,YAAY,GAAG,KAAK,EAAE,CAAC,EAAE,EAAE;QAC7C,SAAS,CAAC,IAAI,CAAC,IAAI,YAAY,CAAC,QAAQ,GAAG,KAAK,CAAC,CAAC,CAAC;KACpD;IACD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,YAAY,EAAE,CAAC,EAAE,EAAE;QACrC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,SAAS,CAAC,CAAC,GAAG,OAAO,CAAC,CAAC,GAAG,CAAC,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC;SACvD;KACF;IAED,OAAO;QACL,GAAG,WAAW;QACd,CAAC,EAAE,SAAS;QACZ,IAAI,EAAE,IAAI,GAAG,OAAO,GAAG,SAAS;QAChC,IAAI,EAAE,IAAI,GAAG,OAAO,GAAG,SAAS;QAChC,IAAI,EAAE,IAAI,GAAG,OAAO,GAAG,SAAS;QAChC,IAAI,EAAE,IAAI,GAAG,OAAO,GAAG,SAAS;KACjC,CAAC;AACJ,CAAC"}
+{"version":3,"file":"padData.js","sourceRoot":"","sources":["../../../src/xyz/util/padData.ts"],"names":[],"mappings":"AAEA,MAAM,UAAU,OAAO,CACrB,WAA6B,EAC7B,OAA0B;IAE1B,MAAM,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,WAAW,CAAC;IAE/C,MAAM,KAAK,GAAG,OAAO,CAAC,KAAK,CAAC;IAE5B,MAAM,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACzC,MAAM,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;IAE1C,MAAM,SAAS,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,YAAY,GAAG,CAAC,CAAC,CAAC;IACrD,MAAM,SAAS,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,GAAG,CAAC,CAAC,CAAC;IAEjD,IAAI,KAAK,GAAG,KAAK,GAAG,YAAY,CAAC;IACjC,IAAI,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,QAAQ,EAAE,CAAC,CAAC,CAAC;IAC1C,IAAI,KAAK,GAAG,CAAC;QAAE,KAAK,EAAE,CAAC;IACvB,IAAI,KAAK,GAAG,CAAC;QAAE,KAAK,EAAE,CAAC;IAEvB,MAAM,OAAO,GAAG,KAAK,GAAG,CAAC,CAAC;IAC1B,MAAM,OAAO,GAAG,KAAK,GAAG,CAAC,CAAC;IAE1B,MAAM,SAAS,GAAmB,EAAE,CAAC;IACrC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,YAAY,GAAG,KAAK,EAAE,CAAC,EAAE,EAAE;QAC7C,SAAS,CAAC,IAAI,CAAC,IAAI,YAAY,CAAC,QAAQ,GAAG,KAAK,CAAC,CAAC,CAAC;KACpD;IACD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,YAAY,EAAE,CAAC,EAAE,EAAE;QACrC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,SAAS,CAAC,CAAC,GAAG,OAAO,CAAC,CAAC,GAAG,CAAC,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC;SACvD;KACF;IAED,OAAO;QACL,GAAG,WAAW;QACd,CAAC,EAAE,SAAS;QACZ,IAAI,EAAE,IAAI,GAAG,OAAO,GAAG,SAAS;QAChC,IAAI,EAAE,IAAI,GAAG,OAAO,GAAG,SAAS;QAChC,IAAI,EAAE,IAAI,GAAG,OAAO,GAAG,SAAS;QAChC,IAAI,EAAE,IAAI,GAAG,OAAO,GAAG,SAAS;KACjC,CAAC;AACJ,CAAC"}

package/lib-esm/xyz/xyzAutoSignalsPicking.js

@@ -19,7 +19,8 @@ const smallFilter = [
     [0, 0, 1, 2, 2, 2, 1, 0, 0],
 ];
 export function xyzAutoSignalsPicking(spectraData, options) {
-    let { sizeToPad = 14, realTopDetection = true, thresholdFactor = 0.5, nuclei = ['1H', '1H'], observedFrequencies, enhanceSymmetry = false, clean = true, maxPercentCutOff = 0.03, tolerances = [24, 24], convolutionByFFT = true, kernel: kernelOptions, } = options;
+    const { sizeToPad = 14, realTopDetection = true, nuclei = ['1H', '1H'], observedFrequencies, enhanceSymmetry = false, clean = true, maxPercentCutOff = 0.03, tolerances = [24, 24], convolutionByFFT = true, kernel: kernelOptions, } = options;
+    let { thresholdFactor = 0.5 } = options;
     if (!Array.isArray(observedFrequencies) &&
         !ArrayBuffer.isView(observedFrequencies)) {
         throw new Error('observedFrequencies is mandatory');
@@ -32,18 +33,18 @@ export function xyzAutoSignalsPicking(spectraData, options) {
         nbPoints = spectraData.z[0].length;
         nbSubSpectra = spectraData.z.length;
     }
-    let absoluteData = new Float64Array(nbPoints * nbSubSpectra);
-    let originalData = new Float64Array(nbPoints * nbSubSpectra);
+    const absoluteData = new Float64Array(nbPoints * nbSubSpectra);
+    const originalData = new Float64Array(nbPoints * nbSubSpectra);
     for (let iSubSpectra = 0; iSubSpectra < nbSubSpectra; iSubSpectra++) {
-        let spectrum = spectraData.z[iSubSpectra];
+        const spectrum = spectraData.z[iSubSpectra];
         for (let iCol = 0; iCol < nbPoints; iCol++) {
-            let index = iSubSpectra * nbPoints + iCol;
+            const index = iSubSpectra * nbPoints + iCol;
             absoluteData[index] = Math.abs(spectrum[iCol]);
             originalData[index] = spectrum[iCol]; //@todo pensar si se puede evitar originalData
         }
     }
     const kernel = kernelOptions ? getKernel(kernelOptions) : smallFilter;
-    let convolutedSpectrum = convolutionByFFT
+    const convolutedSpectrum = convolutionByFFT
         ? convolution.fft(absoluteData, kernel, {
             rows: nbSubSpectra,
             cols: nbPoints,
@@ -83,12 +84,12 @@ export function xyzAutoSignalsPicking(spectraData, options) {
     return signals;
 }
 function createSignals2D(peaks, options) {
-    let { nCols, nRows, absoluteData, originalData, observedFrequencies, tolerances, nuclei, realTopDetection, minY, maxY, minX, maxX, } = options;
-    let [nucleusX, nucleusY] = nuclei;
-    let [toleranceX, toleranceY] = tolerances;
-    let [observeFrequencyX, observeFrequencyY] = observedFrequencies;
-    let dy = (maxY - minY) / (nRows - 1);
-    let dx = (maxX - minX) / (nCols - 1);
+    const { nCols, nRows, absoluteData, originalData, observedFrequencies, tolerances, nuclei, realTopDetection, minY, maxY, minX, maxX, } = options;
+    const [nucleusX, nucleusY] = nuclei;
+    const [toleranceX, toleranceY] = tolerances;
+    const [observeFrequencyX, observeFrequencyY] = observedFrequencies;
+    const dy = (maxY - minY) / (nRows - 1);
+    const dx = (maxX - minX) / (nCols - 1);
     if (realTopDetection) {
         peaks = determineRealTop(peaks, {
             nCols,
@@ -101,7 +102,7 @@ function createSignals2D(peaks, options) {
         });
     }
     for (let i = peaks.length - 1; i >= 0; i--) {
-        let { x, y } = peaks[i];
+        const { x, y } = peaks[i];
         peaks[i].x = minX + dx * x;
         peaks[i].y = minY + dy * y;
         peaks[i].minX = minX + dx * peaks[i].minX;
@@ -112,7 +113,7 @@ function createSignals2D(peaks, options) {
     }
     // The connectivity matrix is an square and symmetric matrix, so we'll only store the upper diagonal in an
     // array like form
-    let connectivity = [];
+    const connectivity = [];
     for (let i = 0; i < peaks.length; i++) {
         for (let j = i; j < peaks.length; j++) {
             if (Math.abs(peaks[i].x - peaks[j].x) * observeFrequencyX < toleranceX &&
@@ -125,11 +126,11 @@ function createSignals2D(peaks, options) {
             }
         }
     }
-    let clusters = simpleClustering(connectivity);
-    let signals = [];
+    const clusters = simpleClustering(connectivity);
+    const signals = [];
     if (clusters) {
         for (const cluster of clusters) {
-            let signal = {
+            const signal = {
                 id: generateID(),
                 x: {
                     delta: 0,
@@ -142,7 +143,7 @@ function createSignals2D(peaks, options) {
                     resolution: dy,
                 },
             };
-            let peaks2D = [];
+            const peaks2D = [];
             let sumZ = 0;
             for (let jPeak = 0; jPeak < cluster.length; jPeak++) {
                 if (cluster[jPeak] === 1) {

package/lib-esm/xyz/xyzAutoSignalsPicking.js.map

@@ -1 +1 @@
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+{"version":3,"file":"xyzAutoSignalsPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoSignalsPicking.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,KAAK,WAAW,MAAM,uBAAuB,CAAC;AACrD,OAAO,KAAK,iBAAiB,MAAM,wBAAwB,CAAC;AAE5D,OAAO,gBAAgB,MAAM,sBAAsB,CAAC;AAEpD,OAAO,EAAE,aAAa,EAAE,MAAM,6BAA6B,CAAC;AAC5D,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AAClE,OAAO,EAAE,SAAS,EAAE,MAAM,yBAAyB,CAAC;AAEpD,OAAO,KAAK,aAAa,MAAM,6BAA6B,CAAC;AAI7D,OAAO,EAAE,OAAO,EAAE,MAAM,gBAAgB,CAAC;AAEzC,MAAM,WAAW,GAAG;IAClB,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;CAC5B,CAAC;AA+DF,MAAM,UAAU,qBAAqB,CACnC,WAA6B,EAC7B,OAAqC;IAErC,MAAM,EACJ,SAAS,GAAG,EAAE,EACd,gBAAgB,GAAG,IAAI,EACvB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,EACnB,eAAe,GAAG,KAAK,EACvB,KAAK,GAAG,IAAI,EACZ,gBAAgB,GAAG,IAAI,EACvB,UAAU,GAAG,CAAC,EAAE,EAAE,EAAE,CAAC,EACrB,gBAAgB,GAAG,IAAI,EACvB,MAAM,EAAE,aAAa,GACtB,GAAG,OAAO,CAAC;IAEZ,IAAI,EAAE,eAAe,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IAExC,IACE,CAAC,KAAK,CAAC,OAAO,CAAC,mBAAmB,CAAC;QACnC,CAAC,WAAW,CAAC,MAAM,CAAC,mBAAmB,CAAC,EACxC;QACA,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,eAAe,GAAG,eAAe,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,eAAe,CAAC,CAAC;IAExE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACvC,IAAI,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;IAExC,IAAI,YAAY,GAAG,SAAS,EAAE;QAC5B,WAAW,GAAG,OAAO,CAAC,WAAW,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,CAAC,CAAC;QACzD,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;QACnC,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;KACrC;IAED,MAAM,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAC/D,MAAM,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAE/D,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,YAAY,EAAE,WAAW,EAAE,EAAE;QACnE,MAAM,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,WAAW,CAAC,CAAC;QAC5C,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,QAAQ,EAAE,IAAI,EAAE,EAAE;YAC1C,MAAM,KAAK,GAAG,WAAW,GAAG,QAAQ,GAAG,IAAI,CAAC;YAC5C,YAAY,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;YAC/C,YAAY,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,8CAA8C;SACrF;KACF;IAED,MAAM,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC,SAAS,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC,WAAW,CAAC;IAEtE,MAAM,kBAAkB,GAAG,gBAAgB;QACzC,CAAC,CAAC,WAAW,CAAC,GAAG,CAAC,YAAY,EAAE,MAAM,EAAE;YACpC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC;QACJ,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,YAAY,EAAE,MAAM,EAAE;YACvC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;IAEP,IAAI,QAAQ,GAAG,iBAAiB,CAAC,iBAAiB,CAAC,YAAY,EAAE;QAC/D,YAAY;QACZ,YAAY,EAAE,kBAAkB;QAChC,IAAI,EAAE,YAAY;QAClB,IAAI,EAAE,QAAQ;QACd,OAAO,EAAE,eAAe;KACzB,CAAC,CAAC;IAEH,IAAI,KAAK,EAAE;QACT,sEAAsE;QACtE,QAAQ,GAAG,aAAa,CAAC,KAAK,CAAC,QAAQ,EAAE,gBAAgB,CAAC,CAAC;KAC5D;IAED,IAAI,OAAO,GAAG,eAAe,CAAC,aAAa,CAAC,QAAQ,CAAC,EAAE;QACrD,KAAK,EAAE,YAAY;QACnB,KAAK,EAAE,QAAQ;QACf,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,YAAY;QACZ,YAAY;QACZ,UAAU;QACV,MAAM;QACN,mBAAmB;QACnB,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,eAAe,EAAE;QACnB,OAAO,GAAG,aAAa,CAAC,eAAe,CAAC,OAAO,CAAC,CAAC;KAClD;IAED,OAAO,OAAO,CAAC;AACjB,CAAC;AAuBD,SAAS,eAAe,CACtB,KAAU,EACV,OAA+B;IAE/B,MAAM,EACJ,KAAK,EACL,KAAK,EACL,YAAY,EACZ,YAAY,EACZ,mBAAmB,EACnB,UAAU,EACV,MAAM,EACN,gBAAgB,EAChB,IAAI,EACJ,IAAI,EACJ,IAAI,EACJ,IAAI,GACL,GAAG,OAAO,CAAC;IAEZ,MAAM,CAAC,QAAQ,EAAE,QAAQ,CAAC,GAAG,MAAM,CAAC;IACpC,MAAM,CAAC,UAAU,EAAE,UAAU,CAAC,GAAG,UAAU,CAAC;IAC5C,MAAM,CAAC,iBAAiB,EAAE,iBAAiB,CAAC,GAAG,mBAAmB,CAAC;IAEnE,MAAM,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IACvC,MAAM,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAEvC,IAAI,gBAAgB,EAAE;QACpB,KAAK,GAAG,gBAAgB,CAAC,KAAK,EAAE;YAC9B,KAAK;YACL,YAAY;YACZ,YAAY;YACZ,IAAI;YACJ,IAAI;YACJ,IAAI;YACJ,IAAI;SACL,CAAC,CAAC;KACJ;IAED,KAAK,IAAI,CAAC,GAAG,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;QAC1B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,I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package/lib-esm/xyz/xyzBidimensionalFFT.js

@@ -1,6 +1,7 @@
 import { quadrature } from './quadrature';
 import { fftDirectDimension, } from './util/fft2d/fftDirectDimension';
 import { fftIndirectDimension, } from './util/fft2d/fftIndirectDimension';
+import { getMinMaxXY } from './util/getMinMaxXY';
 export function xyzBidimensionalFFT(data, options) {
     ensureData2DFid(data);
     const { info, fnMode, digitalFilterValue = 0, zeroFilling: zeroFillingGeneral, } = options;
@@ -54,22 +55,4 @@ function convertToDoubleArray(data) {
     }
     return result;
 }
-function getMinMaxXY(info) {
-    const min = [];
-    const max = [];
-    for (let i = 0; i < info.baseFrequency.length; i++) {
-        const baseFrequency = Number.parseFloat(info.baseFrequency[i]);
-        const frequencyOffset = Number.parseFloat(info.frequencyOffset[i]);
-        const spectralWidth = Number.parseFloat(info.spectralWidth[i]);
-        const offset = frequencyOffset / baseFrequency;
-        min.push(offset - spectralWidth * 0.5);
-        max.push(offset + spectralWidth * 0.5);
-    }
-    return {
-        minX: min[0],
-        maxX: max[0],
-        minY: min[1],
-        maxY: max[1],
-    };
-}
 //# sourceMappingURL=xyzBidimensionalFFT.js.map

package/lib-esm/xyz/xyzBidimensionalFFT.js.map

@@ -1 +1 @@
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package/lib-esm/xyz/xyzJResAnalyzer.js

@@ -5,10 +5,10 @@ import jAnalyzer from '../signals/utils/jAnalyzer';
 import { formatZones } from './util/formatZone';
 const { parse, stringify } = JSON;
 export function xyzJResAnalyzer(signals, options = {}) {
-    let { reference = 0, getZones = false, referenceMaxShiftError = 0.08, tolerances = [10, 100], nuclei = ['1H', '1H'], observedFrequencies = [400, 400], jAnalyzer = {
+    const { reference = 0, getZones = false, referenceMaxShiftError = 0.08, tolerances = [10, 100], nuclei = ['1H', '1H'], observedFrequencies = [400, 400], jAnalyzer = {
         jAxisKey: { jAxis: 'y', intensity: 'z' },
     }, } = options;
-    let temporalSignals = compilePattern(signals, {
+    const temporalSignals = compilePattern(signals, {
         observedFrequencies,
         tolerances,
         nuclei,
@@ -17,7 +17,7 @@ export function xyzJResAnalyzer(signals, options = {}) {
     //check if the signal are symmetric around the reference
     let signals2D = [];
     for (const tempSignal of temporalSignals) {
-        let delta = tempSignal.y.delta;
+        const delta = tempSignal.y.delta;
         if (Math.abs(delta - reference) > referenceMaxShiftError)
             continue;
         signals2D.push(tempSignal);
@@ -26,8 +26,8 @@ export function xyzJResAnalyzer(signals, options = {}) {
     return getZones ? formatZones(signals2D) : signals2D;
 }
 function compilePattern(signals, options) {
-    let { observedFrequencies, tolerances, nuclei, jAnalyzer: jAnalyzerOptions, } = options;
-    let signalOptions = {
+    const { observedFrequencies, tolerances, nuclei, jAnalyzer: jAnalyzerOptions, } = options;
+    const signalOptions = {
         observedFrequencies,
         tolerances,
         nuclei,
@@ -38,7 +38,7 @@ function compilePattern(signals, options) {
     const newSignals = [];
     //adapt to 1D jAnalyzer
     for (const signal of signals) {
-        let peaks = [];
+        const peaks = [];
         for (const peak of signal.peaks || []) {
             peaks.push({
                 ...peak,
@@ -68,10 +68,10 @@ function compilePattern(signals, options) {
             signal.multiplicity !== 'm' &&
             signal.multiplicity !== '') {
             // Create a new signal with the removed peaks
-            let peaksO = [];
+            const peaksO = [];
             for (let j = signal.maskPattern.length - 1; j >= 0; j--) {
                 if (!signal.maskPattern[j]) {
-                    let peakR = signal.peaks.splice(j, 1)[0];
+                    const peakR = signal.peaks.splice(j, 1)[0];
                     peaksO.push(peakR);
                     signal.mask.splice(j, 1);
                     signal.mask2?.splice(j, 1);
@@ -81,7 +81,7 @@ function compilePattern(signals, options) {
             }
             if (peaksO.length > 0) {
                 peaksO.reverse();
-                let signals2D = createSignals2D(peaksO, signalOptions);
+                const signals2D = createSignals2D(peaksO, signalOptions);
                 for (const signal of signals2D) {
                     newSignals.push(signal);
                 }
@@ -94,14 +94,14 @@ function compilePattern(signals, options) {
     return signals;
 }
 function createSignals2D(peaksInput, options) {
-    let { observedFrequencies, tolerances, nuclei, dx, dy } = options;
+    const { observedFrequencies, tolerances, nuclei, dx, dy } = options;
     const peaks = parse(stringify(peaksInput));
-    let [nucleusX, nucleusY] = nuclei;
-    let [toleranceX, toleranceY] = tolerances;
-    let [observeFrequencyX, observeFrequencyY] = observedFrequencies;
+    const [nucleusX, nucleusY] = nuclei;
+    const [toleranceX, toleranceY] = tolerances;
+    const [observeFrequencyX, observeFrequencyY] = observedFrequencies;
     // The connectivity matrix is an square and symmetric matrix, so we'll only store the upper diagonal in an
     // array like form
-    let connectivity = [];
+    const connectivity = [];
     for (let i = 0; i < peaks.length; i++) {
         for (let j = i; j < peaks.length; j++) {
             if (Math.abs(peaks[i].x - peaks[j].x) * observeFrequencyX < toleranceX &&
@@ -114,11 +114,11 @@ function createSignals2D(peaksInput, options) {
             }
         }
     }
-    let clusters = simpleClustering(connectivity);
-    let signals = [];
+    const clusters = simpleClustering(connectivity);
+    const signals = [];
     if (clusters) {
-        for (let cluster of clusters) {
-            let signal = {
+        for (const cluster of clusters) {
+            const signal = {
                 id: generateID(),
                 nucleusX,
                 nucleusY,
@@ -135,9 +135,9 @@ function createSignals2D(peaksInput, options) {
                 shiftX: 0,
                 shiftY: 0,
             };
-            let peaks2D = [];
-            let minMax1 = [Number.MAX_VALUE, 0];
-            let minMax2 = [Number.MAX_VALUE, 0];
+            const peaks2D = [];
+            const minMax1 = [Number.MAX_VALUE, 0];
+            const minMax2 = [Number.MAX_VALUE, 0];
             let sumZ = 0;
             for (let jPeak = cluster.length - 1; jPeak >= 0; jPeak--) {
                 if (cluster[jPeak] === 1) {

package/lib-esm/xyz/xyzJResAnalyzer.js.map

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

@@ -1,6 +1,6 @@
 {
   "name": "nmr-processing",
-  "version": "9.7.7",
+  "version": "9.7.9-pre.1690349439",
   "description": "Pure functions allowing to process NMR spectra.",
   "main": "./lib/index.js",
   "module": "./lib-esm/index.js",
@@ -41,8 +41,8 @@
     "@types/jest": "^29.5.0",
     "cheminfo-build": "^1.2.0",
     "cheminfo-types": "^1.7.2",
-    "eslint": "^8.36.0",
-    "eslint-config-cheminfo-typescript": "^11.3.1",
+    "eslint": "^8.45.0",
+    "eslint-config-cheminfo-typescript": "^12.0.3",
     "fifo-logger": "^0.6.1",
     "jest": "^29.5.0",
     "jest-matcher-deep-close-to": "^3.0.2",
@@ -82,7 +82,7 @@
     "ml-tree-set": "^0.1.1",
     "nmr-correlation": "^2.3.3",
     "nmredata": "^0.9.2",
-    "openchemlib-utils": "^2.4.0",
-    "spectrum-generator": "^8.0.7"
+    "openchemlib-utils": "^2.7.1",
+    "spectrum-generator": "^8.0.8"
   }
 }

package/src/apodization/compose.ts

@@ -28,7 +28,7 @@ export interface ShapeOptions {
 
 export function compose(shapeOptions: ShapeOptions) {
   const { length: dataLength, shapes = [] } = shapeOptions;
-  let data = new Float64Array(dataLength).fill(1);
+  const data = new Float64Array(dataLength).fill(1);
   shapes.forEach((options) => {
     const { shape, start = 0 } = options;
     const { options: shapeOptions } = shape;

package/src/assignment/get13CAssignments.ts

@@ -13,7 +13,10 @@ import type {
   NMRSignal1DWithAtomsAndDiaIDs,
   Targets,
 } from './get1HAssignments';
-import { RestrictionByCS1D, buildAssignments } from './utils/buildAssignments';
+import {
+  RestrictionByCS1D,
+  buildAssignments,
+} from './utils/oneDimensionalAssignment/buildAssignments';
 
 function checkAtomsAndDiaIDs(
   signals: NMRSignal1D[],
@@ -26,7 +29,7 @@ function checkAtomsAndDiaIDs(
 }
 
 function checkIntegration(ranges: NMRRange[]) {
-  for (let range of ranges) {
+  for (const range of ranges) {
     if (range.integration === undefined) range.integration = 0;
   }
   return ranges as NMRRangeWithIntegration[];
@@ -65,7 +68,7 @@ export async function get13CAssignments(
   molecule: Molecule,
   options: Get13CAssignmentsOptions = {},
 ) {
-  let {
+  const {
     restrictionByCS = {},
     minScore = 1,
     maxSolutions = 10,

package/src/assignment/get1HAssignments.ts

@@ -10,7 +10,10 @@ import {
 import type { NMRSignal1D } from '../signals/NMRSignal1D';
 import { MakeMandatory } from '../utilities/MakeMandatory';
 
-import { buildAssignments, RestrictionByCS1D } from './utils/buildAssignments';
+import {
+  buildAssignments,
+  RestrictionByCS1D,
+} from './utils/oneDimensionalAssignment/buildAssignments';
 
 export type NMRSignal1DWithAtomsAndDiaIDs = MakeMandatory<
   NMRSignal1D,
@@ -32,7 +35,7 @@ export type NMRRangeWithIntegration = MakeMandatory<NMRRange, 'integration'>;
 function checkForIntegration(
   ranges: NMRRange[],
 ): asserts ranges is NMRRangeWithIntegration[] {
-  for (let range of ranges) {
+  for (const range of ranges) {
     if (range.integration === undefined) {
       throw new Error('ranges has not integration property');
     }
@@ -67,16 +70,14 @@ export interface Get1HAssignmentsOptions {
   predictionOptions?: PredictProtonOptions;
 }
 
-export interface Targets {
-  [key: string]: NMRRangeWithIntegration;
-}
+export type Targets = Record<string, NMRRangeWithIntegration>;
 
 export async function get1HAssignments(
   ranges: NMRRange[],
   molecule: Molecule,
   options: Get1HAssignmentsOptions = {},
 ) {
-  let {
+  const {
     restrictionByCS,
     minScore = 1,
     maxSolutions = 10,

package/src/assignment/getAssignments.ts

@@ -11,10 +11,10 @@ import {
   AtomTypes,
   buildAssignments,
   RestrictionByCS,
-} from './utils/getAssignment/buildAssignments';
-import { checkIDs } from './utils/getAssignment/checkIDs';
-import { getTargetsAndCorrelations } from './utils/getAssignment/getTargetsAndCorrelations';
-import getWorkFlow from './utils/getAssignment/getWorkFlow';
+} from './utils/generalAssignment/buildAssignments';
+import { checkIDs } from './utils/generalAssignment/checkIDs';
+import { getTargetsAndCorrelations } from './utils/generalAssignment/getTargetsAndCorrelations';
+import getWorkFlow from './utils/generalAssignment/getWorkFlow';
 
 export interface SpectraData1D {
   id?: string;
@@ -43,7 +43,7 @@ export interface GetAutoAssignmentInput {
 }
 
 export interface GetAssignmentsOptions {
-  justAssign?: Array<AtomTypes[]>;
+  justAssign?: AtomTypes[][];
 
   restrictionByCS?: Partial<RestrictionByCS>;
   /**
@@ -60,7 +60,7 @@ export interface GetAssignmentsOptions {
    * number of allowed unassignment signals
    * @default 0
    */
-  nbAllowedUnAssigned?: { [key: string]: number };
+  nbAllowedUnAssigned?: Record<string, number>;
   /**
    * time limit in miliseconds to finish the assignment procedure.
    * @default 6000
@@ -92,7 +92,7 @@ export async function getAssignments(
   input: GetAutoAssignmentInput,
   options: GetAssignmentsOptions = {},
 ) {
-  let {
+  const {
     restrictionByCS = {},
     justAssign,
     minScore = 0.01,

package/src/assignment/nmrAssigment.ts

@@ -8,12 +8,12 @@ export type NMRSignal2DWithId = MakeMandatory<NMRSignal2D, 'id'>;
 
 export interface NMRZoneWithIds extends Omit<NMRZone, 'signals' | 'id'> {
   id: string;
-  signals: Array<NMRSignal2DWithId>;
+  signals: NMRSignal2DWithId[];
 }
 
 export interface NMRRangeWithIds extends Omit<NMRRange, 'id' | 'signals'> {
   id: string;
-  signals: Array<NMRSignal1DWithId>;
+  signals: NMRSignal1DWithId[];
 }
 
 export interface SpectraData1DWithIds extends Omit<SpectraData1D, 'ranges'> {