nmr-processing 8.2.0 → 8.3.0

package/lib-esm/apodization/getFunction.js

@@ -0,0 +1,14 @@
+import { exponential } from './shapes/exponential';
+import { lorentzToGauss } from './shapes/lorentzToGauss';
+export function getFunction(shape) {
+    const { kind, options } = shape;
+    switch (kind) {
+        case 'exponential':
+            return exponential(options);
+        case 'lorentzToGauss':
+            return lorentzToGauss(options);
+        default:
+            throw Error(`Unknown distribution ${kind}`);
+    }
+}
+//# sourceMappingURL=getFunction.js.map

package/lib-esm/apodization/getFunction.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"getFunction.js","sourceRoot":"","sources":["../../src/apodization/getFunction.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,WAAW,EAAE,MAAM,sBAAsB,CAAC;AACnD,OAAO,EAAE,cAAc,EAAE,MAAM,yBAAyB,CAAC;AAEzD,MAAM,UAAU,WAAW,CAAC,KAAsB;IAChD,MAAM,EAAE,IAAI,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IAChC,QAAQ,IAAI,EAAE;QACZ,KAAK,aAAa;YAChB,OAAO,WAAW,CAAC,OAAO,CAAC,CAAC;QAC9B,KAAK,gBAAgB;YACnB,OAAO,cAAc,CAAC,OAAO,CAAC,CAAC;QACjC;YACE,MAAM,KAAK,CAAC,wBAAwB,IAAc,EAAE,CAAC,CAAC;KACzD;AACH,CAAC"}

package/lib-esm/apodization/shapes/WindowFunctions.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=WindowFunctions.js.map

package/lib-esm/apodization/shapes/WindowFunctions.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"WindowFunctions.js","sourceRoot":"","sources":["../../../src/apodization/shapes/WindowFunctions.ts"],"names":[],"mappings":""}

package/lib-esm/apodization/shapes/exponential.js

@@ -0,0 +1,6 @@
+export function exponential(options) {
+    const { lb, dw } = options;
+    const coefExp = -lb * Math.PI * dw;
+    return (i) => Math.exp(coefExp * i);
+}
+//# sourceMappingURL=exponential.js.map

package/lib-esm/apodization/shapes/exponential.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"exponential.js","sourceRoot":"","sources":["../../../src/apodization/shapes/exponential.ts"],"names":[],"mappings":"AAWA,MAAM,UAAU,WAAW,CAAC,OAA2B;IACrD,MAAM,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,OAAO,CAAC;IAC3B,MAAM,OAAO,GAAG,CAAC,EAAE,GAAG,IAAI,CAAC,EAAE,GAAG,EAAE,CAAC;IACnC,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,IAAI,CAAC,GAAG,CAAC,OAAO,GAAG,CAAC,CAAC,CAAC;AAC9C,CAAC"}

package/lib-esm/apodization/shapes/lorentzToGauss.js

@@ -0,0 +1,11 @@
+export function lorentzToGauss(options) {
+    const { dw, length, gaussianHz = 0, exponentialHz = 0, center = 0 } = options;
+    if (center > 1 || center < 0) {
+        throw new Error('The center of gaussian shape should be inside of the window function: 0 - 1');
+    }
+    const C5 = Math.pow(0.6 * Math.PI * gaussianHz * dw, 2);
+    const C2 = center * (length - 1);
+    const C6 = Math.PI * dw * exponentialHz;
+    return (i) => Math.exp(i * C6 - Math.pow(C2 - i, 2) * C5);
+}
+//# sourceMappingURL=lorentzToGauss.js.map

package/lib-esm/apodization/shapes/lorentzToGauss.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"lorentzToGauss.js","sourceRoot":"","sources":["../../../src/apodization/shapes/lorentzToGauss.ts"],"names":[],"mappings":"AA0BA,MAAM,UAAU,cAAc,CAAC,OAA8B;IAC3D,MAAM,EAAE,EAAE,EAAE,MAAM,EAAE,UAAU,GAAG,CAAC,EAAE,aAAa,GAAG,CAAC,EAAE,MAAM,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IAE9E,IAAI,MAAM,GAAG,CAAC,IAAI,MAAM,GAAG,CAAC,EAAE;QAC5B,MAAM,IAAI,KAAK,CACb,6EAA6E,CAC9E,CAAC;KACH;IAED,MAAM,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,GAAG,IAAI,CAAC,EAAE,GAAG,UAAU,GAAG,EAAE,EAAE,CAAC,CAAC,CAAC;IACxD,MAAM,EAAE,GAAG,MAAM,GAAG,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IACjC,MAAM,EAAE,GAAG,IAAI,CAAC,EAAE,GAAG,EAAE,GAAG,aAAa,CAAC;IAExC,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC,GAAG,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,GAAG,CAAC,EAAE,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC;AACpE,CAAC"}

package/lib-esm/apodization/utils/getData.js

@@ -0,0 +1,17 @@
+/**
+ * generate and scale the data of a window function
+ */
+export function getData(func, length) {
+    const data = new Float64Array(length);
+    let max = Number.MIN_SAFE_INTEGER;
+    for (let i = 0; i < length; i++) {
+        const value = func(i);
+        data[i] = value;
+        if (value > max)
+            max = value;
+    }
+    for (let i = 0; i < length; i++)
+        data[i] /= max;
+    return data;
+}
+//# sourceMappingURL=getData.js.map

package/lib-esm/apodization/utils/getData.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"getData.js","sourceRoot":"","sources":["../../../src/apodization/utils/getData.ts"],"names":[],"mappings":"AAAA;;GAEG;AACH,MAAM,UAAU,OAAO,CAAC,IAA2B,EAAE,MAAc;IACjE,MAAM,IAAI,GAAG,IAAI,YAAY,CAAC,MAAM,CAAC,CAAC;IACtC,IAAI,GAAG,GAAG,MAAM,CAAC,gBAAgB,CAAC;IAClC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;QAC/B,MAAM,KAAK,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC;QACtB,IAAI,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC;QAChB,IAAI,KAAK,GAAG,GAAG;YAAE,GAAG,GAAG,KAAK,CAAC;KAC9B;IAED,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE;QAAE,IAAI,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC;IAChD,OAAO,IAAI,CAAC;AACd,CAAC"}

package/lib-esm/assignment/utils/buildAssignments.js

@@ -1,4 +1,4 @@
-import treeSet from 'ml-tree-set';
+import TreeSet from 'ml-tree-set';
 import { createMapPossibleAssignments } from './createMapPossibleAssignments';
 import { exploreTreeRec } from './exploreTreeRec';
 const comparator = (a, b) => {
@@ -10,7 +10,7 @@ export async function buildAssignments(props) {
     let date = new Date();
     let timeStart = date.getTime();
     let store = {
-        solutions: new treeSet(comparator),
+        solutions: new TreeSet(comparator),
         nSolutions: 0,
     };
     let nSources = joinedSignals.length;
@@ -37,7 +37,7 @@ export async function buildAssignments(props) {
     const diaIDPeerPossibleAssignment = Object.keys(possibleAssignmentMap);
     let partial = fillPartial(nSources);
     store = {
-        solutions: new treeSet(comparator),
+        solutions: new TreeSet(comparator),
         nSolutions: 0,
     };
     exploreTreeRec({

package/lib-esm/assignment/utils/exploreTreeRec.js

@@ -51,7 +51,7 @@ function addSolution(store, props) {
     store.nSolutions++;
     let solution = {
         assignment: JSON.parse(JSON.stringify(partial)),
-        score: score,
+        score,
     };
     if (store.nSolutions >= maxSolutions) {
         if (solution.score > store.solutions.last().score) {

package/lib-esm/assignment/utils/exploreTreeRec.js.map

@@ -1 +1 @@
-{"version":3,"file":"exploreTreeRec.js","sourceRoot":"","sources":["../../../src/assignment/utils/exploreTreeRec.ts"],"names":[],"mappings":"AAQA,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;AAgB9C,MAAM,UAAU,cAAc,CAC5B,KAA0B,EAC1B,YAAoB,EACpB,OAA6B,EAC7B,KAAuB;IAEvB,MAAM,EACJ,QAAQ,EACR,eAAe,EACf,OAAO,EACP,SAAS,EACT,YAAY,EACZ,OAAO,EACP,WAAW,EACX,eAAe,EACf,mBAAmB,EACnB,qBAAqB,EACrB,yBAAyB,EACzB,2BAA2B,GAC5B,GAAG,KAAK,CAAC;IAEV,MAAM,WAAW,GAAG,IAAI,IAAI,EAAE,CAAC;IAC/B,IAAI,WAAW,CAAC,OAAO,EAAE,GAAG,SAAS,GAAG,OAAO,EAAE;QAC/C,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QAC7B,OAAO,KAAK,CAAC;KACd;IAED,MAAM,KAAK,GAAG,2BAA2B,CAAC,YAAY,CAAC,CAAC;IACxD,MAAM,mBAAmB,GAAG,qBAAqB,CAAC,KAAK,CAAC,CAAC;IACzD,KAAK,IAAI,QAAQ,IAAI,mBAAmB,EAAE;QACxC,OAAO,CAAC,YAAY,CAAC,GAAG,QAAQ,CAAC;QACjC,IAAI,KAAK,GAAG,YAAY,CAAC,OAAO,EAAE;YAChC,yBAAyB;YACzB,2BAA2B;YAC3B,mBAAmB;YACnB,eAAe;YACf,WAAW;YACX,OAAO;SACR,CAAC,CAAC;QAEH,IAAI,KAAK,KAAK,CAAC,EAAE;YACf,IAAI,QAAQ,KAAK,GAAG,EAAE;gBACpB,OAAO,CAAC,YAAY,CAAC,GAAG,IAAI,CAAC;aAC9B;YACD,SAAS;SACV;QAED,IAAI,YAAY,KAAK,QAAQ,GAAG,CAAC,IAAI,KAAK,IAAI,eAAe,EAAE;YAC7D,WAAW,CAAC,KAAK,EAAE,EAAE,WAAW,EAAE,OAAO,EAAE,KAAK,EAAE,YAAY,EAAE,CAAC,CAAC;SACnE;aAAM,IAAI,YAAY,GAAG,QAAQ,GAAG,CAAC,EAAE;YACtC,cAAc,CACZ;gBACE,QAAQ;gBACR,eAAe;gBACf,OAAO;gBACP,SAAS;gBACT,YAAY;gBACZ,OAAO;gBACP,WAAW;gBACX,eAAe;gBACf,mBAAmB;gBACnB,qBAAqB;gBACrB,yBAAyB;gBACzB,2BAA2B;aAC5B,EACD,YAAY,GAAG,CAAC,EAChB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,EACnC,KAAK,CACN,CAAC;SACH;KACF;AACH,CAAC;AAcD,SAAS,WAAW,CAAC,KAAuB,EAAE,KAAuB;IACnE,IAAI,EAAE,KAAK,EAAE,YAAY,EAAE,OAAO,EAAE,WAAW,EAAE,GAAG,KAAK,CAAC;IAC1D,KAAK,IAAI,uBAAuB,CAAC,OAAO,EAAE,WAAW,CAAC,CAAC;IACvD,KAAK,CAAC,UAAU,EAAE,CAAC;IACnB,IAAI,QAAQ,GAAuB;QACjC,UAAU,EAAE,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;QAC/C,KAAK,EAAE,KAAK;KACb,CAAC;IAEF,IAAI,KAAK,CAAC,UAAU,IAAI,YAAY,EAAE;QACpC,IAAI,QAAQ,CAAC,KAAK,GAAG,KAAK,CAAC,SAAS,CAAC,IAAI,EAAE,CAAC,KAAK,EAAE;YACjD,KAAK,CAAC,SAAS,CAAC,QAAQ,EAAE,CAAC;YAC3B,KAAK,CAAC,SAAS,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC;SAC/B;KACF;SAAM;QACL,KAAK,CAAC,SAAS,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC;QAC9B,KAAK,CAAC,UAAU,EAAE,CAAC;KACpB;AACH,CAAC;AAED,SAAS,uBAAuB,CAC9B,OAA6B,EAC7B,WAAqC;IAErC,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,WAAW,CAAC,CAAC,MAAM,CAAC;IAClD,IAAI,WAAW,GAAG,IAAI,GAAG,CAAC,OAAO,CAAC,CAAC;IACnC,IAAI,kBAAkB,GAAG,SAAS,GAAG,WAAW,CAAC,IAAI,CAAC;IACtD,OAAO,kBAAkB,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,kBAAkB,CAAC,CAAC,CAAC,CAAC,CAAC;AAC7D,CAAC"}
+{"version":3,"file":"exploreTreeRec.js","sourceRoot":"","sources":["../../../src/assignment/utils/exploreTreeRec.ts"],"names":[],"mappings":"AAQA,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;AAgB9C,MAAM,UAAU,cAAc,CAC5B,KAA0B,EAC1B,YAAoB,EACpB,OAA6B,EAC7B,KAAuB;IAEvB,MAAM,EACJ,QAAQ,EACR,eAAe,EACf,OAAO,EACP,SAAS,EACT,YAAY,EACZ,OAAO,EACP,WAAW,EACX,eAAe,EACf,mBAAmB,EACnB,qBAAqB,EACrB,yBAAyB,EACzB,2BAA2B,GAC5B,GAAG,KAAK,CAAC;IAEV,MAAM,WAAW,GAAG,IAAI,IAAI,EAAE,CAAC;IAC/B,IAAI,WAAW,CAAC,OAAO,EAAE,GAAG,SAAS,GAAG,OAAO,EAAE;QAC/C,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QAC7B,OAAO,KAAK,CAAC;KACd;IAED,MAAM,KAAK,GAAG,2BAA2B,CAAC,YAAY,CAAC,CAAC;IACxD,MAAM,mBAAmB,GAAG,qBAAqB,CAAC,KAAK,CAAC,CAAC;IACzD,KAAK,IAAI,QAAQ,IAAI,mBAAmB,EAAE;QACxC,OAAO,CAAC,YAAY,CAAC,GAAG,QAAQ,CAAC;QACjC,IAAI,KAAK,GAAG,YAAY,CAAC,OAAO,EAAE;YAChC,yBAAyB;YACzB,2BAA2B;YAC3B,mBAAmB;YACnB,eAAe;YACf,WAAW;YACX,OAAO;SACR,CAAC,CAAC;QAEH,IAAI,KAAK,KAAK,CAAC,EAAE;YACf,IAAI,QAAQ,KAAK,GAAG,EAAE;gBACpB,OAAO,CAAC,YAAY,CAAC,GAAG,IAAI,CAAC;aAC9B;YACD,SAAS;SACV;QAED,IAAI,YAAY,KAAK,QAAQ,GAAG,CAAC,IAAI,KAAK,IAAI,eAAe,EAAE;YAC7D,WAAW,CAAC,KAAK,EAAE,EAAE,WAAW,EAAE,OAAO,EAAE,KAAK,EAAE,YAAY,EAAE,CAAC,CAAC;SACnE;aAAM,IAAI,YAAY,GAAG,QAAQ,GAAG,CAAC,EAAE;YACtC,cAAc,CACZ;gBACE,QAAQ;gBACR,eAAe;gBACf,OAAO;gBACP,SAAS;gBACT,YAAY;gBACZ,OAAO;gBACP,WAAW;gBACX,eAAe;gBACf,mBAAmB;gBACnB,qBAAqB;gBACrB,yBAAyB;gBACzB,2BAA2B;aAC5B,EACD,YAAY,GAAG,CAAC,EAChB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,EACnC,KAAK,CACN,CAAC;SACH;KACF;AACH,CAAC;AAcD,SAAS,WAAW,CAAC,KAAuB,EAAE,KAAuB;IACnE,IAAI,EAAE,KAAK,EAAE,YAAY,EAAE,OAAO,EAAE,WAAW,EAAE,GAAG,KAAK,CAAC;IAC1D,KAAK,IAAI,uBAAuB,CAAC,OAAO,EAAE,WAAW,CAAC,CAAC;IACvD,KAAK,CAAC,UAAU,EAAE,CAAC;IACnB,IAAI,QAAQ,GAAuB;QACjC,UAAU,EAAE,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;QAC/C,KAAK;KACN,CAAC;IAEF,IAAI,KAAK,CAAC,UAAU,IAAI,YAAY,EAAE;QACpC,IAAI,QAAQ,CAAC,KAAK,GAAG,KAAK,CAAC,SAAS,CAAC,IAAI,EAAE,CAAC,KAAK,EAAE;YACjD,KAAK,CAAC,SAAS,CAAC,QAAQ,EAAE,CAAC;YAC3B,KAAK,CAAC,SAAS,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC;SAC/B;KACF;SAAM;QACL,KAAK,CAAC,SAAS,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC;QAC9B,KAAK,CAAC,UAAU,EAAE,CAAC;KACpB;AACH,CAAC;AAED,SAAS,uBAAuB,CAC9B,OAA6B,EAC7B,WAAqC;IAErC,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,WAAW,CAAC,CAAC,MAAM,CAAC;IAClD,IAAI,WAAW,GAAG,IAAI,GAAG,CAAC,OAAO,CAAC,CAAC;IACnC,IAAI,kBAAkB,GAAG,SAAS,GAAG,WAAW,CAAC,IAAI,CAAC;IACtD,OAAO,kBAAkB,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,kBAAkB,CAAC,CAAC,CAAC,CAAC,CAAC;AAC7D,CAAC"}

package/lib-esm/assignment/utils/getAssignment/buildAssignments.js

@@ -1,4 +1,4 @@
-import treeSet from 'ml-tree-set';
+import TreeSet from 'ml-tree-set';
 import { getConnectivityMatrix } from 'openchemlib-utils';
 import { predictCarbon } from '../../../prediction/predictCarbon';
 import { predictProton } from '../../../prediction/predictProton';
@@ -33,7 +33,7 @@ export async function buildAssignments(props) {
     let timeStart = date.getTime();
     let lowerBoundScore = minScore;
     let store = {
-        solutions: new treeSet(comparator),
+        solutions: new TreeSet(comparator),
         nSolutions: 0,
     };
     const pathLengthMatrix = getConnectivityMatrix(molecule, {
@@ -87,7 +87,7 @@ export async function buildAssignments(props) {
         }
         let sourceOfPartials = getSourceOfPartials(store, infoByAtomType, atomTypesToPredict);
         store = {
-            solutions: new treeSet(comparator),
+            solutions: new TreeSet(comparator),
             nSolutions: 0,
         };
         for (let partial of sourceOfPartials) {

package/lib-esm/index.js

@@ -29,4 +29,6 @@ export * from './databases/carbonImpurities';
 export * from './databases/protonImpurities';
 export * from './peaks/solventSuppression';
 export * from './ranges/markSolventSignal';
+export * from './apodization/apodization';
+export * from './apodization/compose';
 //# sourceMappingURL=index.js.map

package/lib-esm/index.js.map

@@ -1 +1 @@
-{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAE9C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AAEvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AAEzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AAEtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC"}
+{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAE9C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AAEvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AAEzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AAEtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC"}

package/lib-esm/peaks/peaksToRanges.js

@@ -76,7 +76,7 @@ export function peaksToRanges(data, peakList, options = {}) {
                 let peaksO = [];
                 for (let j = signal.maskPattern.length - 1; j >= 0; j--) {
                     sum += computeArea(signal.peaks[j]);
-                    if (signal.maskPattern[j] === false) {
+                    if (!signal.maskPattern[j]) {
                         let peakR = signal.peaks.splice(j, 1)[0];
                         peaksO.push({
                             x: peakR.x,

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

@@ -1 +1 @@
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package/lib-esm/peaks/solventSuppression.js

@@ -17,9 +17,7 @@ export function solventSuppression(peakList, solvent, options = {}) {
         solventXYPeaks.sort((a, b) => a.x - b.x);
         let upIndex = xFindClosestIndex(xValues, solventXYPeaks[solventXYPeaks.length - 1].x + solventZoneExtension);
         let lowIndex = xFindClosestIndex(xValues, solventXYPeaks[0].x - solventZoneExtension);
-        if (upIndex === lowIndex)
-            continue;
-        const nearPeaks = peaks.slice(lowIndex, upIndex + 1);
+        const nearPeaks = peaks.filter((peak, index) => index >= lowIndex && index <= upIndex);
         const amplitudeResiduals = [];
         const deltaResiduals = [];
         const positionResiduals = [];
@@ -45,9 +43,14 @@ export function solventSuppression(peakList, solvent, options = {}) {
             deltaResiduals.push(deltaResidual);
             positionResiduals.push(positionResidual);
         }
-        const maxAmplitude = xMaxValue(amplitudeResiduals);
-        const maxDelta = xMaxValue(deltaResiduals);
-        const maxPosition = xMaxValue(positionResiduals);
+        const [maxAmplitude, maxDelta, maxPosition] = [
+            amplitudeResiduals,
+            deltaResiduals,
+            positionResiduals,
+        ].map((data) => {
+            const max = xMaxValue(data);
+            return max === 0 ? 1 : max;
+        });
         let minIndex = -1;
         let minScore = Number.MAX_SAFE_INTEGER;
         let score = [];
@@ -63,7 +66,7 @@ export function solventSuppression(peakList, solvent, options = {}) {
                 minScore = value;
             }
         }
-        if (minScore < 0) {
+        if (minScore < 0 || minIndex < 0) {
             new Error('There is not a correct match with the pattern');
             return peaks;
         }

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

@@ -1 +1 @@
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package/lib-esm/peaks/util/jAnalyzer.js

@@ -53,10 +53,8 @@ export 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);
@@ -321,7 +319,7 @@ 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.
@@ -438,22 +436,22 @@ 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++;
                 }
             }
         }
@@ -497,10 +495,8 @@ 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) {
@@ -511,15 +507,13 @@ 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;
@@ -562,7 +556,7 @@ 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) {
@@ -593,7 +587,7 @@ 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-esm/peaks/util/jAnalyzer.js.map

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

@@ -115,7 +115,7 @@ function completeMissingIfNeeded(output, properties, thisSignal, thisProp) {
             }
         }
     }
-    if (diagX === false) {
+    if (!diagX) {
         newSignal = {
             x: {
                 delta: thisSignal.y.delta,
@@ -135,7 +135,7 @@ function completeMissingIfNeeded(output, properties, thisSignal, thisProp) {
         properties.push(tmpProp);
         addedPeaks++;
     }
-    if (diagY === false) {
+    if (!diagY) {
         newSignal = {
             x: {
                 delta: thisSignal.y.delta,
@@ -174,15 +174,13 @@ 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;
             }
         }
     }
@@ -245,13 +243,11 @@ 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-esm/peaks/util/peakOptimizer.js.map

@@ -1 +1 @@
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