nmr-processing 7.4.3 → 8.2.0

package/lib/signals/simulation/simulate1D.js

@@ -1,14 +1,7 @@
 "use strict";
-var __importDefault = (this && this.__importDefault) || function (mod) {
-    return (mod && mod.__esModule) ? mod : { "default": mod };
-};
 Object.defineProperty(exports, "__esModule", { value: true });
-const binary_search_1 = __importDefault(require("binary-search"));
-const ml_matrix_1 = require("ml-matrix");
-const ml_sparse_matrix_1 = require("ml-sparse-matrix");
 const spectrum_generator_1 = require("spectrum-generator");
-const getPauliMatrix_1 = __importDefault(require("./getPauliMatrix"));
-const smallValue = 1e-2;
+const simulateXYPeaks_1 = require("./simulateXYPeaks");
 /**
  * This function simulates a one dimensional nmr spectrum. This function returns an array containing the relative intensities of the spectrum in the specified simulation window (from-to).
  */
@@ -17,242 +10,22 @@ function simulate1D(
  * The SpinSystem object to be simulated
  */
 spinSystem, options = {}) {
-    let { lineWidth = 1, maxClusterSize = 8, frequency: frequencyMHz = 400, from = 0, to = 10, nbPoints = 1024, shape = {
+    let { lineWidth = 1, frequency: frequencyMHz = 400, from = 0, to = 10, nbPoints = 1024, shape = {
         kind: 'gaussian',
     }, } = options;
     let peakWidth = lineWidth / frequencyMHz;
-    let spectrumGenerator = new spectrum_generator_1.SpectrumGenerator({
-        from,
-        to,
-        nbPoints,
-        shape,
-        peakWidthFct: () => peakWidth,
+    const xyPeaks = (0, simulateXYPeaks_1.simulateXYPeaks)(spinSystem, options);
+    return (0, spectrum_generator_1.generateSpectrum)(xyPeaks, {
+        generator: {
+            from,
+            to,
+            nbPoints,
+        },
+        peakOptions: {
+            shape,
+            width: peakWidth,
+        },
     });
-    const chemicalShifts = spinSystem.chemicalShifts.slice();
-    for (let i = 0; i < chemicalShifts.length; i++) {
-        chemicalShifts[i] = chemicalShifts[i] * frequencyMHz;
-    }
-    const multiplicity = spinSystem.multiplicity;
-    for (const cluster of spinSystem.clusters) {
-        let clusterFake = cluster.map((cluster) => cluster < 0 ? -cluster - 1 : cluster);
-        let weight = 1;
-        let sumI = 0;
-        let frequencies = [];
-        let intensities = [];
-        if (cluster.length > maxClusterSize) {
-            // This is a single spin, but the cluster exceeds the maxClusterSize criteria
-            // we use the simple multiplicity algorithm
-            // Add the central peak. It will be split with every single J coupling.
-            let index = 0;
-            while (cluster[index++] < 0)
-                ;
-            index = cluster[index - 1];
-            frequencies.push(-chemicalShifts[index]);
-            for (let i = 0; i < cluster.length; i++) {
-                if (cluster[i] < 0) {
-                    let jc = spinSystem.couplingConstants.get(index, clusterFake[i]) / 2;
-                    let currentSize = frequencies.length;
-                    for (let j = 0; j < currentSize; j++) {
-                        frequencies.push(frequencies[j] + jc);
-                        frequencies[j] -= jc;
-                    }
-                }
-            }
-            frequencies.sort((a, b) => a - b);
-            sumI = frequencies.length;
-            weight = 1;
-            for (let i = 0; i < sumI; i++) {
-                intensities.push(1);
-            }
-        }
-        else {
-            const hamiltonian = getHamiltonian(chemicalShifts, spinSystem.couplingConstants, multiplicity, spinSystem.connectivity, clusterFake);
-            const hamSize = hamiltonian.rows;
-            // 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;
-            const assignmentMatrix = new ml_sparse_matrix_1.SparseMatrix(hamSize, hamSize);
-            const multLen = cluster.length;
-            weight = 0;
-            for (let n = 0; n < multLen; n++) {
-                const L = (0, getPauliMatrix_1.default)(multiplicity[clusterFake[n]]);
-                let temp = 1;
-                for (let j = 0; j < n; j++) {
-                    temp *= multiplicity[clusterFake[j]];
-                }
-                const A = ml_sparse_matrix_1.SparseMatrix.eye(temp);
-                temp = 1;
-                for (let j = n + 1; j < multLen; j++) {
-                    temp *= multiplicity[clusterFake[j]];
-                }
-                const B = ml_sparse_matrix_1.SparseMatrix.eye(temp);
-                const tempMat = A.kroneckerProduct(L.m).kroneckerProduct(B);
-                if (cluster[n] >= 0) {
-                    assignmentMatrix.add(tempMat.mul(cluster[n] + 1));
-                    weight++;
-                }
-                else {
-                    assignmentMatrix.add(tempMat.mul(cluster[n]));
-                }
-            }
-            let rhoip = ml_matrix_1.Matrix.zeros(hamSize, hamSize);
-            assignmentMatrix.forEachNonZero((i, j, v) => {
-                if (v > 0) {
-                    for (let k = 0; k < V.columns; k++) {
-                        let element = V.get(j, k);
-                        if (element !== 0) {
-                            rhoip.set(i, k, rhoip.get(i, k) + element);
-                        }
-                    }
-                }
-                return v;
-            });
-            let rhoip2 = rhoip.clone();
-            assignmentMatrix.forEachNonZero((i, j, v) => {
-                if (v < 0) {
-                    for (let k = 0; k < V.columns; k++) {
-                        let element = V.get(j, k);
-                        if (element !== 0) {
-                            rhoip2.set(i, k, rhoip2.get(i, k) + element);
-                        }
-                    }
-                }
-                return v;
-            });
-            const tV = V.transpose();
-            rhoip = tV.mmul(rhoip);
-            const sparseRhoip = new ml_sparse_matrix_1.SparseMatrix(rhoip.to2DArray(), {
-                threshold: smallValue,
-            });
-            triuTimesAbs(sparseRhoip, smallValue);
-            rhoip2 = tV.mmul(rhoip2);
-            const sparseRhoip2 = new ml_sparse_matrix_1.SparseMatrix(rhoip2.to2DArray(), {
-                threshold: smallValue,
-            });
-            sparseRhoip2.forEachNonZero((i, j, v) => {
-                return v;
-            });
-            triuTimesAbs(sparseRhoip2, smallValue);
-            sparseRhoip2.forEachNonZero((i, j, v) => {
-                let val = rhoip.get(i, j);
-                val = Math.min(Math.abs(val), Math.abs(v));
-                val *= val;
-                sumI += val;
-                let valFreq = diagB[i] - diagB[j];
-                let insertIn = (0, binary_search_1.default)(frequencies, valFreq, (a, b) => a - b);
-                if (insertIn < 0) {
-                    frequencies.splice(-1 - insertIn, 0, valFreq);
-                    intensities.splice(-1 - insertIn, 0, val);
-                }
-                else {
-                    intensities[insertIn] += val;
-                }
-            });
-        }
-        const numFreq = frequencies.length;
-        if (numFreq > 0) {
-            weight /= sumI;
-            const diff = lineWidth / 64;
-            let valFreq = frequencies[0];
-            let inte = intensities[0];
-            let count = 1;
-            for (let i = 1; i < numFreq; i++) {
-                if (Math.abs(frequencies[i] - valFreq / count) < diff) {
-                    inte += intensities[i];
-                    valFreq += frequencies[i];
-                    count++;
-                }
-                else {
-                    spectrumGenerator.addPeak({
-                        x: -valFreq / count / frequencyMHz,
-                        y: inte * weight,
-                    });
-                    valFreq = frequencies[i];
-                    inte = intensities[i];
-                    count = 1;
-                }
-            }
-            spectrumGenerator.addPeak({
-                x: -valFreq / count / frequencyMHz,
-                y: inte * weight,
-            });
-        }
-    }
-    return spectrumGenerator.getSpectrum();
 }
 exports.default = simulate1D;
-function triuTimesAbs(A, val) {
-    A.forEachNonZero((i, j, v) => {
-        if (i > j)
-            return 0;
-        if (Math.abs(v) <= val)
-            return 0;
-        return v;
-    });
-}
-/**
- * Create a hamiltonian matrix for the given spinsystem
- * @param {Array} chemicalShifts - An array containing the chemical shift in Hz
- * @param {Array} couplingConstants - An array containing the coupling constants in Hz
- * @param {Array} multiplicity - An array specifiying the multiplicities of each scalar coupling
- * @param {Array} conMatrix - A one step connectivity matrix for the given spin system
- * @param {Array} cluster - An binary array specifiying the spins to be considered for this hamiltonial
- * @return {object}
- */
-function getHamiltonian(chemicalShifts, couplingConstants, multiplicity, conMatrix, cluster) {
-    let hamSize = 1;
-    for (const element of cluster) {
-        hamSize *= multiplicity[element];
-    }
-    const clusterHam = new ml_sparse_matrix_1.SparseMatrix(hamSize, hamSize);
-    for (let pos = 0; pos < cluster.length; pos++) {
-        let n = cluster[pos];
-        const L = (0, getPauliMatrix_1.default)(multiplicity[n]);
-        let A1, B1;
-        let temp = 1;
-        for (let i = 0; i < pos; i++) {
-            temp *= multiplicity[cluster[i]];
-        }
-        A1 = ml_sparse_matrix_1.SparseMatrix.eye(temp);
-        temp = 1;
-        for (let i = pos + 1; i < cluster.length; i++) {
-            temp *= multiplicity[cluster[i]];
-        }
-        B1 = ml_sparse_matrix_1.SparseMatrix.eye(temp);
-        const alpha = chemicalShifts[n];
-        const kronProd = A1.kroneckerProduct(L.z).kroneckerProduct(B1);
-        clusterHam.add(kronProd.mul(alpha));
-        for (let pos2 = 0; pos2 < cluster.length; pos2++) {
-            const k = cluster[pos2];
-            if (conMatrix.get(n, k) === 1) {
-                const S = (0, getPauliMatrix_1.default)(multiplicity[k]);
-                let A2, B2;
-                let temp = 1;
-                for (let i = 0; i < pos2; i++) {
-                    temp *= multiplicity[cluster[i]];
-                }
-                A2 = ml_sparse_matrix_1.SparseMatrix.eye(temp);
-                temp = 1;
-                for (let i = pos2 + 1; i < cluster.length; i++) {
-                    temp *= multiplicity[cluster[i]];
-                }
-                B2 = ml_sparse_matrix_1.SparseMatrix.eye(temp);
-                const kron1 = A1.kroneckerProduct(L.x)
-                    .kroneckerProduct(B1)
-                    .mmul(A2.kroneckerProduct(S.x).kroneckerProduct(B2));
-                kron1.add(A1.kroneckerProduct(L.y)
-                    .kroneckerProduct(B1)
-                    .mul(-1)
-                    .mmul(A2.kroneckerProduct(S.y).kroneckerProduct(B2)));
-                kron1.add(A1.kroneckerProduct(L.z)
-                    .kroneckerProduct(B1)
-                    .mmul(A2.kroneckerProduct(S.z).kroneckerProduct(B2)));
-                clusterHam.add(kron1.mul(couplingConstants.get(n, k) / 2));
-            }
-        }
-    }
-    return clusterHam;
-}
 //# sourceMappingURL=simulate1D.js.map

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

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+{"version":3,"file":"simulate1D.js","sourceRoot":"","sources":["../../../src/signals/simulation/simulate1D.ts"],"names":[],"mappings":";;AACA,2DAAsD;AAKtD,uDAAoD;AAEpD;;GAEG;AAEH,SAAwB,UAAU;AAChC;;GAEG;AACH,UAAsB,EACtB,UAA6B,EAAE;IAE/B,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,EAAE,YAAY,GAAG,GAAG,EAC7B,IAAI,GAAG,CAAC,EACR,EAAE,GAAG,EAAE,EACP,QAAQ,GAAG,IAAI,EACf,KAAK,GAAG;QACN,IAAI,EAAE,UAAU;KACjB,GACF,GAAG,OAAO,CAAC;IAEZ,IAAI,SAAS,GAAG,SAAS,GAAG,YAAY,CAAC;IAEzC,MAAM,OAAO,GAAG,IAAA,iCAAe,EAAC,UAAU,EAAE,OAAO,CAAC,CAAC;IAErD,OAAO,IAAA,qCAAgB,EAAC,OAAO,EAAE;QAC/B,SAAS,EAAE;YACT,IAAI;YACJ,EAAE;YACF,QAAQ;SACT;QACD,WAAW,EAAE;YACX,KAAK;YACL,KAAK,EAAE,SAAS;SACjB;KACF,CAAC,CAAC;AACL,CAAC;AAjCD,6BAiCC"}

package/lib/signals/simulation/simulateXYPeaks.d.ts

@@ -0,0 +1,47 @@
+import type { Shape1D } from 'ml-peak-shape-generator';
+import type { SpinSystem } from '../spinSystem';
+export interface Simulate1DOptions {
+    /**
+     * The linewidth of the output spectrum, expresed in Hz.
+     * @default 1
+     */
+    lineWidth?: number;
+    /**
+     * Maximum number of atoms on each cluster that can be considered to be simulated together. It affects the the quality and speed of the simulation.
+     * @default 8
+     */
+    maxClusterSize?: number;
+    /**
+     * The frequency in Mhz of the fake spectrometer that records the spectrum.
+     * @default 400
+     */
+    frequency?: number;
+    /**
+     * The low limit of the ordinate variable.
+     * @default 0
+     */
+    from?: number;
+    /**
+     * The upper limit of the ordinate variable.
+     * @default 10
+     */
+    to?: number;
+    /**
+     * Number of points of the output spectrum.
+     * @default 16K
+     */
+    nbPoints?: number;
+    /**
+     * Shape options
+     * @default {kind:'gaussian'}
+     */
+    shape?: Shape1D;
+}
+export declare function simulateXYPeaks(
+/**
+ * The SpinSystem object to be simulated
+ */
+spinSystem: SpinSystem, options?: Simulate1DOptions): {
+    x: number;
+    y: number;
+}[];

package/lib/signals/simulation/simulateXYPeaks.js

@@ -0,0 +1,246 @@
+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.simulateXYPeaks = void 0;
+const binary_search_1 = __importDefault(require("binary-search"));
+const ml_matrix_1 = require("ml-matrix");
+const ml_sparse_matrix_1 = require("ml-sparse-matrix");
+const getPauliMatrix_1 = __importDefault(require("./getPauliMatrix"));
+const smallValue = 1e-2;
+function simulateXYPeaks(
+/**
+ * The SpinSystem object to be simulated
+ */
+spinSystem, options = {}) {
+    let { lineWidth = 1, maxClusterSize = 8, frequency: frequencyMHz = 400, } = options;
+    const chemicalShifts = spinSystem.chemicalShifts.slice();
+    for (let i = 0; i < chemicalShifts.length; i++) {
+        chemicalShifts[i] = chemicalShifts[i] * frequencyMHz;
+    }
+    const multiplicity = spinSystem.multiplicity;
+    const xyPeaks = [];
+    for (const cluster of spinSystem.clusters) {
+        let clusterFake = cluster.map((cluster) => cluster < 0 ? -cluster - 1 : cluster);
+        let weight = 1;
+        let sumI = 0;
+        let frequencies = [];
+        let intensities = [];
+        if (cluster.length > maxClusterSize) {
+            // This is a single spin, but the cluster exceeds the maxClusterSize criteria
+            // we use the simple multiplicity algorithm
+            // Add the central peak. It will be split with every single J coupling.
+            let index = 0;
+            while (cluster[index++] < 0)
+                ;
+            index = cluster[index - 1];
+            frequencies.push(-chemicalShifts[index]);
+            for (let i = 0; i < cluster.length; i++) {
+                if (cluster[i] < 0) {
+                    let jc = spinSystem.couplingConstants.get(index, clusterFake[i]) / 2;
+                    let currentSize = frequencies.length;
+                    for (let j = 0; j < currentSize; j++) {
+                        frequencies.push(frequencies[j] + jc);
+                        frequencies[j] -= jc;
+                    }
+                }
+            }
+            frequencies.sort((a, b) => a - b);
+            sumI = frequencies.length;
+            weight = 1;
+            for (let i = 0; i < sumI; i++) {
+                intensities.push(1);
+            }
+        }
+        else {
+            const hamiltonian = getHamiltonian(chemicalShifts, spinSystem.couplingConstants, multiplicity, spinSystem.connectivity, clusterFake);
+            const hamSize = hamiltonian.rows;
+            // 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;
+            const assignmentMatrix = new ml_sparse_matrix_1.SparseMatrix(hamSize, hamSize);
+            const multLen = cluster.length;
+            weight = 0;
+            for (let n = 0; n < multLen; n++) {
+                const L = (0, getPauliMatrix_1.default)(multiplicity[clusterFake[n]]);
+                let temp = 1;
+                for (let j = 0; j < n; j++) {
+                    temp *= multiplicity[clusterFake[j]];
+                }
+                const A = ml_sparse_matrix_1.SparseMatrix.eye(temp);
+                temp = 1;
+                for (let j = n + 1; j < multLen; j++) {
+                    temp *= multiplicity[clusterFake[j]];
+                }
+                const B = ml_sparse_matrix_1.SparseMatrix.eye(temp);
+                const tempMat = A.kroneckerProduct(L.m).kroneckerProduct(B);
+                if (cluster[n] >= 0) {
+                    assignmentMatrix.add(tempMat.mul(cluster[n] + 1));
+                    weight++;
+                }
+                else {
+                    assignmentMatrix.add(tempMat.mul(cluster[n]));
+                }
+            }
+            let rhoip = ml_matrix_1.Matrix.zeros(hamSize, hamSize);
+            assignmentMatrix.forEachNonZero((i, j, v) => {
+                if (v > 0) {
+                    for (let k = 0; k < V.columns; k++) {
+                        let element = V.get(j, k);
+                        if (element !== 0) {
+                            rhoip.set(i, k, rhoip.get(i, k) + element);
+                        }
+                    }
+                }
+                return v;
+            });
+            let rhoip2 = rhoip.clone();
+            assignmentMatrix.forEachNonZero((i, j, v) => {
+                if (v < 0) {
+                    for (let k = 0; k < V.columns; k++) {
+                        let element = V.get(j, k);
+                        if (element !== 0) {
+                            rhoip2.set(i, k, rhoip2.get(i, k) + element);
+                        }
+                    }
+                }
+                return v;
+            });
+            const tV = V.transpose();
+            rhoip = tV.mmul(rhoip);
+            const sparseRhoip = new ml_sparse_matrix_1.SparseMatrix(rhoip.to2DArray(), {
+                threshold: smallValue,
+            });
+            triuTimesAbs(sparseRhoip, smallValue);
+            rhoip2 = tV.mmul(rhoip2);
+            const sparseRhoip2 = new ml_sparse_matrix_1.SparseMatrix(rhoip2.to2DArray(), {
+                threshold: smallValue,
+            });
+            sparseRhoip2.forEachNonZero((i, j, v) => {
+                return v;
+            });
+            triuTimesAbs(sparseRhoip2, smallValue);
+            sparseRhoip2.forEachNonZero((i, j, v) => {
+                let val = rhoip.get(i, j);
+                val = Math.min(Math.abs(val), Math.abs(v));
+                val *= val;
+                sumI += val;
+                let valFreq = diagB[i] - diagB[j];
+                let insertIn = (0, binary_search_1.default)(frequencies, valFreq, (a, b) => a - b);
+                if (insertIn < 0) {
+                    frequencies.splice(-1 - insertIn, 0, valFreq);
+                    intensities.splice(-1 - insertIn, 0, val);
+                }
+                else {
+                    intensities[insertIn] += val;
+                }
+            });
+        }
+        const numFreq = frequencies.length;
+        if (numFreq > 0) {
+            weight /= sumI;
+            const diff = lineWidth / 64;
+            let valFreq = frequencies[0];
+            let inte = intensities[0];
+            let count = 1;
+            for (let i = 1; i < numFreq; i++) {
+                if (Math.abs(frequencies[i] - valFreq / count) < diff) {
+                    inte += intensities[i];
+                    valFreq += frequencies[i];
+                    count++;
+                }
+                else {
+                    xyPeaks.push({
+                        x: -valFreq / count / frequencyMHz,
+                        y: inte * weight,
+                    });
+                    valFreq = frequencies[i];
+                    inte = intensities[i];
+                    count = 1;
+                }
+            }
+            xyPeaks.push({
+                x: -valFreq / count / frequencyMHz,
+                y: inte * weight,
+            });
+        }
+    }
+    return xyPeaks;
+}
+exports.simulateXYPeaks = simulateXYPeaks;
+function triuTimesAbs(A, val) {
+    A.forEachNonZero((i, j, v) => {
+        if (i > j)
+            return 0;
+        if (Math.abs(v) <= val)
+            return 0;
+        return v;
+    });
+}
+/**
+ * Create a hamiltonian matrix for the given spinsystem
+ * @param {Array} chemicalShifts - An array containing the chemical shift in Hz
+ * @param {Array} couplingConstants - An array containing the coupling constants in Hz
+ * @param {Array} multiplicity - An array specifiying the multiplicities of each scalar coupling
+ * @param {Array} conMatrix - A one step connectivity matrix for the given spin system
+ * @param {Array} cluster - An binary array specifiying the spins to be considered for this hamiltonial
+ * @return {object}
+ */
+function getHamiltonian(chemicalShifts, couplingConstants, multiplicity, conMatrix, cluster) {
+    let hamSize = 1;
+    for (const element of cluster) {
+        hamSize *= multiplicity[element];
+    }
+    const clusterHam = new ml_sparse_matrix_1.SparseMatrix(hamSize, hamSize);
+    for (let pos = 0; pos < cluster.length; pos++) {
+        let n = cluster[pos];
+        const L = (0, getPauliMatrix_1.default)(multiplicity[n]);
+        let A1, B1;
+        let temp = 1;
+        for (let i = 0; i < pos; i++) {
+            temp *= multiplicity[cluster[i]];
+        }
+        A1 = ml_sparse_matrix_1.SparseMatrix.eye(temp);
+        temp = 1;
+        for (let i = pos + 1; i < cluster.length; i++) {
+            temp *= multiplicity[cluster[i]];
+        }
+        B1 = ml_sparse_matrix_1.SparseMatrix.eye(temp);
+        const alpha = chemicalShifts[n];
+        const kronProd = A1.kroneckerProduct(L.z).kroneckerProduct(B1);
+        clusterHam.add(kronProd.mul(alpha));
+        for (let pos2 = 0; pos2 < cluster.length; pos2++) {
+            const k = cluster[pos2];
+            if (conMatrix.get(n, k) === 1) {
+                const S = (0, getPauliMatrix_1.default)(multiplicity[k]);
+                let A2, B2;
+                let temp = 1;
+                for (let i = 0; i < pos2; i++) {
+                    temp *= multiplicity[cluster[i]];
+                }
+                A2 = ml_sparse_matrix_1.SparseMatrix.eye(temp);
+                temp = 1;
+                for (let i = pos2 + 1; i < cluster.length; i++) {
+                    temp *= multiplicity[cluster[i]];
+                }
+                B2 = ml_sparse_matrix_1.SparseMatrix.eye(temp);
+                const kron1 = A1.kroneckerProduct(L.x)
+                    .kroneckerProduct(B1)
+                    .mmul(A2.kroneckerProduct(S.x).kroneckerProduct(B2));
+                kron1.add(A1.kroneckerProduct(L.y)
+                    .kroneckerProduct(B1)
+                    .mul(-1)
+                    .mmul(A2.kroneckerProduct(S.y).kroneckerProduct(B2)));
+                kron1.add(A1.kroneckerProduct(L.z)
+                    .kroneckerProduct(B1)
+                    .mmul(A2.kroneckerProduct(S.z).kroneckerProduct(B2)));
+                clusterHam.add(kron1.mul(couplingConstants.get(n, k) / 2));
+            }
+        }
+    }
+    return clusterHam;
+}
+//# sourceMappingURL=simulateXYPeaks.js.map

package/lib/signals/simulation/simulateXYPeaks.js.map

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package/lib/utilities/getFrequency.d.ts

@@ -1,4 +1,4 @@
-import { Nuclei } from '../constants/gyromagneticRatio';
+import { Nuclei } from 'gyromagnetic-ratio';
 export interface ObjervedNucleusData {
     /**
      * nucleus to use as reference in the calculation of frequency

package/lib/utilities/getFrequency.js

@@ -1,7 +1,7 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.getFrequency = void 0;
-const gyromagneticRatio_1 = require("../constants/gyromagneticRatio");
+const gyromagnetic_ratio_1 = require("gyromagnetic-ratio");
 /**
  * calculate the frequency of a nucleus with respect to a reference nucleus
  */
@@ -12,14 +12,14 @@ function getFrequency(
 nucleus, observedNucleusData) {
     const { nucleus: obsNucleus, frequency } = observedNucleusData;
     checkExistence(nucleus, obsNucleus);
-    return ((frequency * gyromagneticRatio_1.gyromagneticRatio[nucleus]) /
-        gyromagneticRatio_1.gyromagneticRatio[obsNucleus]);
+    return ((frequency * gyromagnetic_ratio_1.gyromagneticRatio[nucleus]) /
+        gyromagnetic_ratio_1.gyromagneticRatio[obsNucleus]);
 }
 exports.getFrequency = getFrequency;
 function checkExistence(...nucleus) {
     let nuclei = [];
     for (const n of nucleus) {
-        if (!(n in gyromagneticRatio_1.gyromagneticRatio)) {
+        if (!(n in gyromagnetic_ratio_1.gyromagneticRatio)) {
             nuclei.push(n);
         }
     }

package/lib/utilities/getFrequency.js.map

@@ -1 +1 @@
-{"version":3,"file":"getFrequency.js","sourceRoot":"","sources":["../../src/utilities/getFrequency.ts"],"names":[],"mappings":";;;AAAA,sEAA2E;AAgB3E;;GAEG;AACH,SAAgB,YAAY;AAC1B;;GAEG;AACH,OAAgB,EAChB,mBAAwC;IAExC,MAAM,EAAE,OAAO,EAAE,UAAU,EAAE,SAAS,EAAE,GAAG,mBAAmB,CAAC;IAE/D,cAAc,CAAC,OAAO,EAAE,UAAU,CAAC,CAAC;IAEpC,OAAO,CACL,CAAC,SAAS,GAAG,qCAAiB,CAAC,OAAiB,CAAC,CAAC;QAClD,qCAAiB,CAAC,UAAoB,CAAC,CACxC,CAAC;AACJ,CAAC;AAfD,oCAeC;AAED,SAAS,cAAc,CAAC,GAAG,OAAkB;IAC3C,IAAI,MAAM,GAAa,EAAE,CAAC;IAC1B,KAAK,MAAM,CAAC,IAAI,OAAO,EAAE;QACvB,IAAI,CAAC,CAAC,CAAC,IAAI,qCAAiB,CAAC,EAAE;YAC7B,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;SAChB;KACF;IACD,IAAI,MAAM,CAAC,MAAM,KAAK,CAAC,EAAE;QACvB,MAAM,IAAI,KAAK,CAAC,GAAG,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,mBAAmB,CAAC,CAAC;KAC3D;AACH,CAAC"}
+{"version":3,"file":"getFrequency.js","sourceRoot":"","sources":["../../src/utilities/getFrequency.ts"],"names":[],"mappings":";;;AAAA,2DAA+D;AAgB/D;;GAEG;AACH,SAAgB,YAAY;AAC1B;;GAEG;AACH,OAAgB,EAChB,mBAAwC;IAExC,MAAM,EAAE,OAAO,EAAE,UAAU,EAAE,SAAS,EAAE,GAAG,mBAAmB,CAAC;IAE/D,cAAc,CAAC,OAAO,EAAE,UAAU,CAAC,CAAC;IAEpC,OAAO,CACL,CAAC,SAAS,GAAG,sCAAiB,CAAC,OAAiB,CAAC,CAAC;QAClD,sCAAiB,CAAC,UAAoB,CAAC,CACxC,CAAC;AACJ,CAAC;AAfD,oCAeC;AAED,SAAS,cAAc,CAAC,GAAG,OAAkB;IAC3C,IAAI,MAAM,GAAa,EAAE,CAAC;IAC1B,KAAK,MAAM,CAAC,IAAI,OAAO,EAAE;QACvB,IAAI,CAAC,CAAC,CAAC,IAAI,sCAAiB,CAAC,EAAE;YAC7B,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;SAChB;KACF;IACD,IAAI,MAAM,CAAC,MAAM,KAAK,CAAC,EAAE;QACvB,MAAM,IAAI,KAAK,CAAC,GAAG,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,mBAAmB,CAAC,CAAC;KAC3D;AACH,CAAC"}

package/lib/xyz/NMRSignal2D.d.ts

@@ -1,6 +1,6 @@
 import type { FromTo } from 'cheminfo-types';
 import type { Peak2D } from 'ml-matrix-peaks-finder';
-export interface Signal2DAxisData {
+export interface Signal2DProjection {
     nucleus?: string;
     delta: number;
     resolution?: number;
@@ -8,8 +8,8 @@ export interface Signal2DAxisData {
     diaIDs?: string[];
 }
 export interface NMRSignal2D {
-    x: Signal2DAxisData;
-    y: Signal2DAxisData;
+    x: Signal2DProjection;
+    y: Signal2DProjection;
     j?: {
         pathLength?: number | FromTo;
     };