nmr-processing 8.0.0 → 8.3.0

package/lib/peaks/solventSuppression.js

@@ -0,0 +1,158 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.solventSuppression = void 0;
+const linear_sum_assignment_1 = require("linear-sum-assignment");
+const ml_matrix_1 = require("ml-matrix");
+const ml_peak_shape_generator_1 = require("ml-peak-shape-generator");
+const ml_spectra_processing_1 = require("ml-spectra-processing");
+const addDummySignals_1 = require("../signals/addDummySignals");
+const signalsToSpinSystem_1 = require("../signals/simulation/signalsToSpinSystem");
+const simulateXYPeaks_1 = require("../signals/simulation/simulateXYPeaks");
+const splitSpinSystem_1 = require("../signals/simulation/splitSpinSystem");
+function solventSuppression(peakList, solvent, options = {}) {
+    const peaks = [...peakList].sort((a, b) => a.x - b.x);
+    const xValues = peaks.map((peak) => peak.x);
+    const { markSolventPeaks = false, solventZoneExtension = 1.2 } = options;
+    for (const solventSignal of solvent) {
+        let solventXYPeaks = solventSignal.peaks
+            ? solventSignal.peaks
+            : getSolventPeaks(solventSignal);
+        solventXYPeaks.sort((a, b) => a.x - b.x);
+        let upIndex = (0, ml_spectra_processing_1.xFindClosestIndex)(xValues, solventXYPeaks[solventXYPeaks.length - 1].x + solventZoneExtension);
+        let lowIndex = (0, ml_spectra_processing_1.xFindClosestIndex)(xValues, solventXYPeaks[0].x - solventZoneExtension);
+        const nearPeaks = peaks.filter((peak, index) => index >= lowIndex && index <= upIndex);
+        const amplitudeResiduals = [];
+        const deltaResiduals = [];
+        const positionResiduals = [];
+        for (let peak of nearPeaks) {
+            const { peaks: shiftedSolventPeaks, delta: currentDelta } = getShiftedSolventPeaks(peak, solventSignal, solventXYPeaks);
+            const closestPeaks = getClosestPeaks(shiftedSolventPeaks, nearPeaks);
+            let deltaResidual = 0;
+            let amplitudeResidual = 0;
+            let positionResidual = 0;
+            for (let i = 0; i < closestPeaks.length; i++) {
+                amplitudeResidual += Math.abs(shiftedSolventPeaks[i].y - closestPeaks[i].y);
+                deltaResidual += Math.abs(shiftedSolventPeaks[i].x - closestPeaks[i].x);
+            }
+            if (closestPeaks.length === 0) {
+                deltaResidual = Number.MAX_SAFE_INTEGER;
+                amplitudeResidual = Number.MAX_SAFE_INTEGER;
+                positionResidual = Number.MAX_SAFE_INTEGER;
+            }
+            else {
+                positionResidual = (0, ml_peak_shape_generator_1.gaussianFct)(Math.abs(solventSignal.delta - currentDelta), 0.5);
+            }
+            amplitudeResiduals.push(amplitudeResidual);
+            deltaResiduals.push(deltaResidual);
+            positionResiduals.push(positionResidual);
+        }
+        const [maxAmplitude, maxDelta, maxPosition] = [
+            amplitudeResiduals,
+            deltaResiduals,
+            positionResiduals,
+        ].map((data) => {
+            const max = (0, ml_spectra_processing_1.xMaxValue)(data);
+            return max === 0 ? 1 : max;
+        });
+        let minIndex = -1;
+        let minScore = Number.MAX_SAFE_INTEGER;
+        let score = [];
+        for (let i = 0; i < deltaResiduals.length; i++) {
+            const value = (amplitudeResiduals[i] / maxAmplitude +
+                deltaResiduals[i] / maxDelta +
+                1 -
+                positionResiduals[i] / maxPosition) /
+                3;
+            score.push(value);
+            if (minScore > value) {
+                minIndex = i;
+                minScore = value;
+            }
+        }
+        if (minScore < 0 || minIndex < 0) {
+            new Error('There is not a correct match with the pattern');
+            return peaks;
+        }
+        const { peaks: shiftedSolventPeaks } = getShiftedSolventPeaks(nearPeaks[minIndex], solventSignal, solventXYPeaks);
+        const diff = getDiffMatrix(shiftedSolventPeaks, nearPeaks);
+        const { rowAssignments, gain } = (0, linear_sum_assignment_1.linearSumAssignment)(diff, {
+            maximaze: false,
+        });
+        if (gain < 0) {
+            new Error('The gain is below to zero');
+            return peaks;
+        }
+        if (markSolventPeaks) {
+            for (let index of rowAssignments) {
+                peaks[index + lowIndex].kind = 'solvent';
+            }
+        }
+        else {
+            rowAssignments.sort((a, b) => b - a);
+            for (let index of rowAssignments) {
+                peaks.splice(index + lowIndex, 1);
+            }
+        }
+    }
+    return peaks;
+}
+exports.solventSuppression = solventSuppression;
+function getSolventPeaks(signal, options = {}) {
+    let signals = (0, addDummySignals_1.addDummySignals)([signal]);
+    let spinSystem = (0, signalsToSpinSystem_1.signalsToSpinSystem)(signals);
+    const { frequency = 400, maxClusterSize = 8 } = options;
+    spinSystem.clusters = (0, splitSpinSystem_1.splitSpinSystem)(spinSystem, {
+        frequency,
+        maxClusterSize,
+    });
+    const peaks = (0, simulateXYPeaks_1.simulateXYPeaks)(spinSystem);
+    return peaks.filter((peak) => peak.x < 1000);
+}
+function getShiftedSolventPeaks(peak, solventSignal, solventXYPeaks) {
+    const shiftedSolventPeaks = JSON.parse(JSON.stringify(solventXYPeaks));
+    // shift x values of solventPeaks to center it to the current peak.
+    let deltaPPM = peak.x - solventSignal.delta;
+    if (solventXYPeaks.length > 1 && solventXYPeaks.length % 2 === 0) {
+        deltaPPM += solventXYPeaks[0].x;
+    }
+    const maxIntensity = shiftedSolventPeaks.reduce((max, current) => (current.y > max ? current.y : max), shiftedSolventPeaks[0].y);
+    let currentDelta = 0;
+    for (let shiftedSolventPeak of shiftedSolventPeaks) {
+        shiftedSolventPeak.x += deltaPPM;
+        shiftedSolventPeak.y /= maxIntensity;
+        currentDelta += shiftedSolventPeak.x;
+    }
+    return {
+        peaks: shiftedSolventPeaks,
+        delta: currentDelta / shiftedSolventPeaks.length,
+    };
+}
+function getClosestPeaks(shiftedSolventPeaks, nearPeaks) {
+    const diff = getDiffMatrix(shiftedSolventPeaks, nearPeaks);
+    const { rowAssignments, gain } = (0, linear_sum_assignment_1.linearSumAssignment)(diff, {
+        maximaze: false,
+    });
+    if (gain === -1)
+        return [];
+    const assignmentPeaks = [];
+    let maxValue = Number.MIN_SAFE_INTEGER;
+    for (let index of rowAssignments) {
+        if (maxValue < nearPeaks[index].y)
+            maxValue = nearPeaks[index].y;
+        assignmentPeaks.push({ ...nearPeaks[index] });
+    }
+    assignmentPeaks.forEach((peak, i, arr) => (arr[i].y /= maxValue));
+    return assignmentPeaks;
+}
+function getDiffMatrix(rows, columns) {
+    const nbColumns = columns.length;
+    const nbRows = rows.length;
+    const diff = new ml_matrix_1.Matrix(nbRows, nbColumns);
+    for (let r = 0; r < nbRows; r++) {
+        for (let c = 0; c < nbColumns; c++) {
+            diff.set(r, c, Math.abs(rows[r].x - columns[c].x));
+        }
+    }
+    return diff;
+}
+//# sourceMappingURL=solventSuppression.js.map

package/lib/peaks/solventSuppression.js.map

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package/lib/peaks/util/jAnalyzer.d.ts

@@ -10,7 +10,7 @@ interface IntergralData {
     from: number;
     to: number;
 }
-export declare type Peak1DIntern = Omit<NMRPeak1D, 'y' | 'shape' | 'fwhm'> & {
+export declare type Peak1DIntern = Omit<NMRPeak1D, 'y' | 'shape'> & {
     intensity: number;
 };
 export interface SignalIntern {

package/lib/peaks/util/jAnalyzer.js

@@ -10,11 +10,12 @@ let maxErrorIter1 = 2.5; // Hz
 let maxErrorIter2 = 1; // Hz
 let jAxisKeys = { jAxis: 'x', intensity: 'intensity' };
 function checkSignalForCompilePattern(signal) {
-    if (!signal.symRank) {
+    if (!('symRank' in signal)) {
         throw new Error('Internal error, symRank was not calculated');
     }
-    if (!signal.mask)
+    if (!('mask' in signal)) {
         throw new Error('Internal Error, mask was not added');
+    }
 }
 exports.default = {
     /**
@@ -54,10 +55,8 @@ exports.default = {
                 if (peaks.length === 1 && n === 0) {
                     validPattern = true;
                 }
-                else {
-                    if (peaks.length <= 1) {
-                        continue;
-                    }
+                else if (peaks.length <= 1) {
+                    continue;
                 }
                 // 1.3 Establish a range for the Heights Hi [peaks.intensity*0.85,peaks.intensity*1.15];
                 let ranges = getRanges(peaks);
@@ -322,7 +321,7 @@ function getRanges(peaks) {
         }
         currentIndex[i] = 0;
     }
-    return { values: ranges, currentIndex: currentIndex, active: 0 };
+    return { values: ranges, currentIndex, active: 0 };
 }
 /**
  * Performs a symmetrization of the signal by using different aproximations to the center.
@@ -439,22 +438,22 @@ function symmetrize(signalInput, maxError, iteration, key) {
                 if (Math.abs(diffL - diffR) < maxError) {
                     avg = Math.min(peaks[left].intensity, peaks[right].intensity);
                     avgWidth = Math.min(peaks[left].width, peaks[right].width);
-                    peaks[left].intensity = peaks[right].intensity = avg;
-                    peaks[left].width = peaks[right].width = avgWidth;
+                    peaks[left].intensity = avg;
+                    peaks[right].intensity = avg;
+                    peaks[left].width = avgWidth;
+                    peaks[right].width = avgWidth;
                     middle = [
                         middle[0] + (peaks[right].x + peaks[left].x) / 2,
                         middle[1] + 1,
                     ];
                 }
+                else if (Math.max(diffL, diffR) === diffR) {
+                    mask[right] = false;
+                    left--;
+                }
                 else {
-                    if (Math.max(diffL, diffR) === diffR) {
-                        mask[right] = false;
-                        left--;
-                    }
-                    else {
-                        mask[left] = false;
-                        right++;
-                    }
+                    mask[left] = false;
+                    right++;
                 }
             }
         }
@@ -498,10 +497,8 @@ function symmetrize(signalInput, maxError, iteration, key) {
         }
         symFactor /= weight;
     }
-    else {
-        if (peaks.length === 1) {
-            symFactor = 1;
-        }
+    else if (peaks.length === 1) {
+        symFactor = 1;
     }
     let newSumHeights = 0;
     for (const peak of peaks) {
@@ -512,15 +509,13 @@ function symmetrize(signalInput, maxError, iteration, key) {
     if (symFactor > 0.8 && symFactor < 0.97 && iteration < 2) {
         return symmetrize(newSignal, maxErrorIter2, 2, key);
     }
-    else {
+    else if (peaks.length > 1) {
         // Center the given pattern at cs and symmetrize x
-        if (peaks.length > 1) {
-            let dxi;
-            for (let i = Math.ceil(peaks.length / 2) - 1; i >= 0; i--) {
-                dxi = (peaks[i].x - peaks[peaks.length - 1 - i].x) / 2.0;
-                peaks[i].x = cs + dxi;
-                peaks[peaks.length - 1 - i].x = cs - dxi;
-            }
+        let dxi;
+        for (let i = Math.ceil(peaks.length / 2) - 1; i >= 0; i--) {
+            dxi = (peaks[i].x - peaks[peaks.length - 1 - i].x) / 2.0;
+            peaks[i].x = cs + dxi;
+            peaks[peaks.length - 1 - i].x = cs - dxi;
         }
     }
     newSignal.symRank = symFactor;
@@ -563,7 +558,7 @@ function normalize(signal, n) {
     let index = signal.mask2.length - 1;
     for (let i = peaks.length - 1; i >= 0; i--) {
         peaks[i].intensity *= norm;
-        while (index >= 0 && signal.mask2[index] === false) {
+        while (index >= 0 && !signal.mask2[index]) {
             index--;
         }
         if (peaks[i].intensity < 0.75) {
@@ -594,7 +589,7 @@ function chemicalShift(peaks, mask = []) {
     let area;
     if (mask.length > 0) {
         for (let i = 0; i < peaks.length; i++) {
-            if (mask[i] === true) {
+            if (mask[i]) {
                 area = getArea(peaks[i]);
                 sum += area;
                 cs += area * peaks[i].x;

package/lib/peaks/util/jAnalyzer.js.map

@@ -1 +1 @@
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package/lib/peaks/util/peakOptimizer.js

@@ -120,7 +120,7 @@ function completeMissingIfNeeded(output, properties, thisSignal, thisProp) {
             }
         }
     }
-    if (diagX === false) {
+    if (!diagX) {
         newSignal = {
             x: {
                 delta: thisSignal.y.delta,
@@ -140,7 +140,7 @@ function completeMissingIfNeeded(output, properties, thisSignal, thisProp) {
         properties.push(tmpProp);
         addedPeaks++;
     }
-    if (diagY === false) {
+    if (!diagY) {
         newSignal = {
             x: {
                 delta: thisSignal.y.delta,
@@ -179,15 +179,13 @@ function checkCrossPeaks(output, properties, signal, updateProperties) {
                 crossPeaksX.push(i);
                 shift += cross.x.delta;
             }
-            else {
-                if (Math.abs(cross.y.delta - signal.y.delta) < diagonalError) {
-                    hits++;
-                    if (updateProperties) {
-                        properties[i][1]++;
-                    }
-                    crossPeaksY.push(i);
-                    shift += cross.y.delta;
+            else if (Math.abs(cross.y.delta - signal.y.delta) < diagonalError) {
+                hits++;
+                if (updateProperties) {
+                    properties[i][1]++;
                 }
+                crossPeaksY.push(i);
+                shift += cross.y.delta;
             }
         }
     }
@@ -250,13 +248,11 @@ function initializeProperties(signals) {
             signals[i].x.delta = shift;
             signals[i].y.delta = shift;
         }
+        else if (signals[i].x.delta - signals[i].y.delta > 0) {
+            signalsProperties[i][0] = 1;
+        }
         else {
-            if (signals[i].x.delta - signals[i].y.delta > 0) {
-                signalsProperties[i][0] = 1;
-            }
-            else {
-                signalsProperties[i][0] = -1;
-            }
+            signalsProperties[i][0] = -1;
         }
     }
     return signalsProperties;

package/lib/peaks/util/peakOptimizer.js.map

@@ -1 +1 @@
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package/lib/prediction/predictAllSpectra.js

@@ -111,16 +111,14 @@ function calculateFrequency(nucleus, frequency) {
     if (typeof nucleus === 'string') {
         return (0, getFrequency_1.getFrequency)(nucleus, { nucleus: '1H', frequency });
     }
+    else if (nucleus[0] === nucleus[1]) {
+        return `${frequency},${frequency}`;
+    }
     else {
-        if (nucleus[0] === nucleus[1]) {
-            return `${frequency},${frequency}`;
-        }
-        else {
-            return `${frequency},${(0, getFrequency_1.getFrequency)(nucleus[1], {
-                nucleus: nucleus[0],
-                frequency,
-            })}`;
-        }
+        return `${frequency},${(0, getFrequency_1.getFrequency)(nucleus[1], {
+            nucleus: nucleus[0],
+            frequency,
+        })}`;
     }
 }
 //# sourceMappingURL=predictAllSpectra.js.map

package/lib/prediction/predictAllSpectra.js.map

@@ -1 +1 @@
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+{"version":3,"file":"predictAllSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictAllSpectra.ts"],"names":[],"mappings":";;;AAGA,0DAAuD;AACvD,wDAAyE;AACzE,4DAAyD;AAEzD,6CAA6D;AA8BtD,KAAK,UAAU,iBAAiB,CACrC,QAAkB,EAClB,UAAoC,EAAE;IAEtC,MAAM,EACJ,UAAU,EAAE,iBAAiB,GAAG,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,EAAE,EAAuB,EAC3E,UAAU,EAAE,iBAAiB,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,IAAA,uBAAU,EAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAClE,MAAM,OAAO,GAAU,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,OAAO,EAAE,WAAW,CAAC,OAAO,EAAE,CAAC,EAAE,CAAC;IAE1E,MAAM,WAAW,GAAgB;QAC/B,GAAG;YACD,MAAM,EAAE,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,EAAE,EAAE;YAC3B,MAAM,EAAE,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,GAAG,EAAE;YAC5B,QAAQ,EAAE,IAAI;YACd,SAAS,EAAE,IAAI;SAChB;QACD,GAAG,CAAC,iBAAiB,CAAC,IAAI,IAAI,EAAE,CAAC;KAClC,CAAC;IAEF,MAAM,WAAW,GAAgB;QAC/B,GAAG;YACD,IAAI,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE;YAChE,EAAE,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,EAAE,EAAE;YAC1D,QAAQ,EAAE,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE;SAC/B;QACD,GAAG,CAAC,iBAAiB,CAAC,IAAI,IAAI,EAAE,CAAC;KAClC,CAAC;IAEF,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,QAAQ,UAAU,EAAE;YAClB,KAAK,QAAQ,CAAC;YACd,KAAK,QAAQ,CAAC,CAAC;gBACb,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,QAAQ,EAAE,WAAW,CAAC,QAAQ;oBAC9B,SAAS,EAAE,WAAW,CAAC,SAAS;oBAChC,GAAG,WAAW,CAAC,UAAU,CAAC;oBAC1B,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC,CAAC;gBACX,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,GAAG,WAAW;oBACd,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD;gBACE,MAAM;SACT;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AAjED,8CAiEC;AAOD,SAAS,aAAa,CAAC,UAAe,EAAE,OAA6B;IACnE,MAAM,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,UAAU,CAAC;IAC9C,MAAM,EAAE,SAAS,EAAE,aAAa,EAAE,UAAU,EAAE,GAAG,OAAO,CAAC;IAEzD,MAAM,KAAK,GAAG,UAAU,CAAC,MAAM,CAAC,CAAC;IACjC,MAAM,SAAS,GAAG,kBAAkB,CAAC,MAAM,EAAE,aAAa,CAAC,CAAC;IAE5D,MAAM,YAAY,GAAG,IAAA,2BAAY,EAAC,OAAO,EAAE;QACzC,GAAG,OAAO;QACV,KAAK;QACL,MAAM,EAAE,CAAC;KACV,CAAC,CAAC;IAEH,MAAM,QAAQ,GAAG;QACf,IAAI,EAAE,EAAE,GAAG,YAAY,EAAE,KAAK,EAAE,IAAI,EAAE;QACtC,IAAI,EAAE;YACJ,OAAO,EAAE,MAAM;YACf,eAAe,EAAE,SAAS;YAC1B,aAAa,EAAE,SAAS;YACxB,aAAa,EAAE,UAAU;YACzB,UAAU,EAAE,IAAI;SACjB;QACD,KAAK,EAAE,EAAE,MAAM,EAAE,KAAK,EAAE;KACzB,CAAC;IACF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,UAAU,CAAC,OAAiB;IACnC,OAAO,OAAO,CAAC,CAAC,CAAC,KAAK,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,EAAE,CAAC;AACnE,CAAC;AAID,SAAS,aAAa,CAAC,UAAe,EAAE,OAA6B;IACnE,MAAM,EAAE,SAAS,GAAG,GAAG,EAAE,UAAU,EAAE,GAAG,OAAO,CAAC;IAChD,MAAM,EAAE,OAAO,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;IACxC,MAAM,aAAa,GAAG,kBAAkB,CAAC,OAAO,EAAE,SAAS,CAAW,CAAC;IACvE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAA,yBAAW,EAAC,OAAO,EAAE;QACpC,GAAG,OAAO;QACV,SAAS,EAAE,aAAa;KACzB,CAAC,CAAC;IACH,MAAM,QAAQ,GAAG;QACf,oDAAoD;QACpD,IAAI,EAAE,EAAE,CAAC,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE;QACvD,IAAI,EAAE;YACJ,OAAO,EAAE,UAAU,CAAC,OAAO;YAC3B,SAAS,EAAE,CAAC;YACZ,eAAe,EAAE,aAAa;YAC9B,aAAa,EAAE,aAAa;YAC5B,aAAa,EAAE,YAAY;YAC3B,UAAU;YACV,IAAI,EAAE,IAAI;SACX;QACD,MAAM,EAAE,EAAE,MAAM,EAAE,UAAU,CAAC,MAAM,EAAE;KACtC,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,kBAAkB,CACzB,OAA0B,EAC1B,SAAiB;IAEjB,IAAI,OAAO,OAAO,KAAK,QAAQ,EAAE;QAC/B,OAAO,IAAA,2BAAY,EAAC,OAAO,EAAE,EAAE,OAAO,EAAE,IAAI,EAAE,SAAS,EAAE,CAAC,CAAC;KAC5D;SAAM,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,OAAO,CAAC,CAAC,CAAC,EAAE;QACpC,OAAO,GAAG,SAAS,IAAI,SAAS,EAAE,CAAC;KACpC;SAAM;QACL,OAAO,GAAG,SAAS,IAAI,IAAA,2BAAY,EAAC,OAAO,CAAC,CAAC,CAAC,EAAE;YAC9C,OAAO,EAAE,OAAO,CAAC,CAAC,CAAC;YACnB,SAAS;SACV,CAAC,EAAE,CAAC;KACN;AACH,CAAC"}

package/lib/prediction/predictCarbon.js

@@ -72,7 +72,7 @@ function formatSignals(predictions) {
         const signal = {
             delta: delta || NaN,
             atoms,
-            diaIDs: diaIDs,
+            diaIDs,
             multiplicity: 's',
             nbAtoms,
             statistic,

package/lib/prediction/predictCarbon.js.map

@@ -1 +1 @@
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package/lib/prediction/utils/queryByHOSE.js

@@ -19,7 +19,7 @@ function queryByHose(diaIDs, db, options) {
                 delta: res ? res[0] : null,
                 atoms: [atomNumber],
                 nbAtoms: 1,
-                level: level,
+                level,
                 statistic: res && res.length > 1
                     ? {
                         mean: res[1],

package/lib/prediction/utils/queryByHOSE.js.map

@@ -1 +1 @@
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+{"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":";;;AAkBA,SAAgB,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,IAAI,IAAI,GAAG;gBACT,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI;gBAC1B,KAAK,EAAE,CAAC,UAAU,CAAC;gBACnB,OAAO,EAAE,CAAC;gBACV,KAAK;gBACL,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC;oBACnB,CAAC,CAAC;wBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;wBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;wBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;qBACX;oBACH,CAAC,CAAC,SAAS;aAChB,CAAC;YACF,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAxCD,kCAwCC"}

package/lib/ranges/markSolventSignal.d.ts

@@ -0,0 +1,3 @@
+import { NMRSignal1D } from '../signals/NMRSignal1D';
+import { NMRRange } from '../xy/NMRRange';
+export declare function markSolventPeaks<T extends NMRRange>(input: T[], solventSignals: NMRSignal1D[], options?: any): T[];