npm - nmr-processing - Versions diffs - 8.2.0 → 8.4.0 - Mend

nmr-processing 8.2.0 → 8.4.0

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

Files changed (139) hide show

package/README.md +23 -3
package/lib/apodization/apodization.d.ts +22 -0
package/lib/apodization/apodization.js +18 -0
package/lib/apodization/apodization.js.map +1 -0
package/lib/apodization/applyWindow.d.ts +28 -0
package/lib/apodization/applyWindow.js +20 -0
package/lib/apodization/applyWindow.js.map +1 -0
package/lib/apodization/compose.d.ts +23 -0
package/lib/apodization/compose.js +25 -0
package/lib/apodization/compose.js.map +1 -0
package/lib/apodization/getFunction.d.ts +2 -0
package/lib/apodization/getFunction.js +18 -0
package/lib/apodization/getFunction.js.map +1 -0
package/lib/apodization/shapes/WindowFunctions.d.ts +12 -0
package/lib/apodization/shapes/WindowFunctions.js +3 -0
package/lib/apodization/shapes/WindowFunctions.js.map +1 -0
package/lib/apodization/shapes/exponential.d.ts +11 -0
package/lib/apodization/shapes/exponential.js +10 -0
package/lib/apodization/shapes/exponential.js.map +1 -0
package/lib/apodization/shapes/lorentzToGauss.d.ts +26 -0
package/lib/apodization/shapes/lorentzToGauss.js +15 -0
package/lib/apodization/shapes/lorentzToGauss.js.map +1 -0
package/lib/apodization/utils/getData.d.ts +4 -0
package/lib/apodization/utils/getData.js +21 -0
package/lib/apodization/utils/getData.js.map +1 -0
package/lib/assignment/utils/buildAssignments.d.ts +2 -2
package/lib/assignment/utils/exploreTreeRec.js +1 -1
package/lib/assignment/utils/exploreTreeRec.js.map +1 -1
package/lib/databases/DatabaseNMREntry.d.ts +2 -0
package/lib/index.d.ts +1 -0
package/lib/index.js +1 -0
package/lib/index.js.map +1 -1
package/lib/peaks/peaksToRanges.js +1 -1
package/lib/peaks/peaksToRanges.js.map +1 -1
package/lib/peaks/solventSuppression.d.ts +4 -1
package/lib/peaks/solventSuppression.js +10 -7
package/lib/peaks/solventSuppression.js.map +1 -1
package/lib/peaks/util/jAnalyzer.js +23 -29
package/lib/peaks/util/jAnalyzer.js.map +1 -1
package/lib/peaks/util/peakOptimizer.js +12 -16
package/lib/peaks/util/peakOptimizer.js.map +1 -1
package/lib/prediction/predictAllSpectra.js +7 -9
package/lib/prediction/predictAllSpectra.js.map +1 -1
package/lib/prediction/predictCarbon.js +1 -1
package/lib/prediction/predictCarbon.js.map +1 -1
package/lib/prediction/utils/queryByHOSE.js +1 -1
package/lib/prediction/utils/queryByHOSE.js.map +1 -1
package/lib/ranges/rangesToACS.js +8 -4
package/lib/ranges/rangesToACS.js.map +1 -1
package/lib/signals/signalsJoin.js +4 -3
package/lib/signals/signalsJoin.js.map +1 -1
package/lib/signals/simulation/getPauliMatrix.js.map +1 -1
package/lib/signals/simulation/splitSpinSystem.js +11 -13
package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
package/lib/utilities/rangeFromSignal.d.ts +9 -5
package/lib/utilities/rangeFromSignal.js +7 -7
package/lib/utilities/rangeFromSignal.js.map +1 -1
package/lib/utilities/resurrectRange.js +4 -7
package/lib/utilities/resurrectRange.js.map +1 -1
package/lib/xy/xyAutoPeaksPicking.d.ts +5 -0
package/lib/xy/xyAutoPeaksPicking.js +9 -4
package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
package/lib-esm/apodization/apodization.js +14 -0
package/lib-esm/apodization/apodization.js.map +1 -0
package/lib-esm/apodization/applyWindow.js +16 -0
package/lib-esm/apodization/applyWindow.js.map +1 -0
package/lib-esm/apodization/compose.js +21 -0
package/lib-esm/apodization/compose.js.map +1 -0
package/lib-esm/apodization/getFunction.js +14 -0
package/lib-esm/apodization/getFunction.js.map +1 -0
package/lib-esm/apodization/shapes/WindowFunctions.js +2 -0
package/lib-esm/apodization/shapes/WindowFunctions.js.map +1 -0
package/lib-esm/apodization/shapes/exponential.js +6 -0
package/lib-esm/apodization/shapes/exponential.js.map +1 -0
package/lib-esm/apodization/shapes/lorentzToGauss.js +11 -0
package/lib-esm/apodization/shapes/lorentzToGauss.js.map +1 -0
package/lib-esm/apodization/utils/getData.js +17 -0
package/lib-esm/apodization/utils/getData.js.map +1 -0
package/lib-esm/assignment/utils/buildAssignments.js +3 -3
package/lib-esm/assignment/utils/exploreTreeRec.js +1 -1
package/lib-esm/assignment/utils/exploreTreeRec.js.map +1 -1
package/lib-esm/assignment/utils/getAssignment/buildAssignments.js +3 -3
package/lib-esm/index.js +1 -0
package/lib-esm/index.js.map +1 -1
package/lib-esm/peaks/peaksToRanges.js +1 -1
package/lib-esm/peaks/peaksToRanges.js.map +1 -1
package/lib-esm/peaks/solventSuppression.js +10 -7
package/lib-esm/peaks/solventSuppression.js.map +1 -1
package/lib-esm/peaks/util/jAnalyzer.js +23 -29
package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
package/lib-esm/peaks/util/peakOptimizer.js +12 -16
package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
package/lib-esm/prediction/predictAllSpectra.js +7 -9
package/lib-esm/prediction/predictAllSpectra.js.map +1 -1
package/lib-esm/prediction/predictCarbon.js +1 -1
package/lib-esm/prediction/predictCarbon.js.map +1 -1
package/lib-esm/prediction/utils/queryByHOSE.js +1 -1
package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
package/lib-esm/ranges/rangesToACS.js +8 -4
package/lib-esm/ranges/rangesToACS.js.map +1 -1
package/lib-esm/signals/signalsJoin.js +4 -3
package/lib-esm/signals/signalsJoin.js.map +1 -1
package/lib-esm/signals/simulation/getPauliMatrix.js.map +1 -1
package/lib-esm/signals/simulation/splitSpinSystem.js +11 -13
package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
package/lib-esm/utilities/rangeFromSignal.js +7 -7
package/lib-esm/utilities/rangeFromSignal.js.map +1 -1
package/lib-esm/utilities/resurrectRange.js +4 -7
package/lib-esm/utilities/resurrectRange.js.map +1 -1
package/lib-esm/xy/xyAutoPeaksPicking.js +9 -4
package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
package/package.json +13 -13
package/src/apodization/apodization.ts +34 -0
package/src/apodization/applyWindow.ts +51 -0
package/src/apodization/compose.ts +47 -0
package/src/apodization/getFunction.ts +15 -0
package/src/apodization/shapes/WindowFunctions.ts +14 -0
package/src/apodization/shapes/exponential.ts +16 -0
package/src/apodization/shapes/lorentzToGauss.ts +41 -0
package/src/apodization/utils/getData.ts +15 -0
package/src/assignment/utils/buildAssignments.ts +4 -4
package/src/assignment/utils/exploreTreeRec.ts +1 -1
package/src/assignment/utils/getAssignment/buildAssignments.ts +3 -3
package/src/databases/DatabaseNMREntry.ts +3 -0
package/src/index.ts +2 -0
package/src/peaks/peaksToRanges.ts +1 -1
package/src/peaks/solventSuppression.ts +13 -8
package/src/peaks/util/jAnalyzer.ts +22 -28
package/src/peaks/util/peakOptimizer.ts +11 -15
package/src/prediction/predictAllSpectra.ts +6 -8
package/src/prediction/predictCarbon.ts +1 -1
package/src/prediction/utils/queryByHOSE.ts +1 -1
package/src/ranges/rangesToACS.ts +9 -10
package/src/signals/signalsJoin.ts +5 -7
package/src/signals/simulation/getPauliMatrix.ts +1 -1
package/src/signals/simulation/splitSpinSystem.ts +10 -12
package/src/utilities/rangeFromSignal.ts +19 -11
package/src/utilities/resurrectRange.ts +4 -7
package/src/xy/xyAutoPeaksPicking.ts +14 -2

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package/lib-esm/peaks/util/peakOptimizer.js CHANGED Viewed

@@ -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 CHANGED Viewed

	@@ -1 +1 @@
1	- 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package/lib-esm/prediction/predictAllSpectra.js CHANGED Viewed

@@ -107,16 +107,14 @@ function calculateFrequency(nucleus, frequency) {
     if (typeof nucleus === 'string') {
         return 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 `${frequency},${getFrequency(nucleus[1], {
-                nucleus: nucleus[0],
-                frequency,
-            })}`;
-        }
+        return `${frequency},${getFrequency(nucleus[1], {
+            nucleus: nucleus[0],
+            frequency,
+        })}`;
     }
 }
 //# sourceMappingURL=predictAllSpectra.js.map

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

	@@ -1 +1 @@
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package/lib-esm/prediction/predictCarbon.js CHANGED Viewed

@@ -65,7 +65,7 @@ function formatSignals(predictions) {
         const signal = {
             delta: delta || NaN,
             atoms,
-            diaIDs: diaIDs,
+            diaIDs,
             multiplicity: 's',
             nbAtoms,
             statistic,

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

	@@ -1 +1 @@
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1	+ {"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,MAAM,aAAa,CAAC;AAIhC,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAK7D,OAAO,EAAE,eAAe,EAAE,MAAM,yBAAyB,CAAC;AAC1D,OAAO,EAAE,iBAAiB,EAAE,MAAM,2BAA2B,CAAC;AAC9D,OAAO,EAAE,kBAAkB,EAAE,MAAM,4BAA4B,CAAC;AAChE,OAAO,EAAc,WAAW,EAAE,MAAM,qBAAqB,CAAC;AAE9D,MAAM,KAAK,GAAyC,EAAE,CAAC;AAEvD,KAAK,UAAU,MAAM,CACnB,GAAG,GAAG,oEAAoE;IAE1E,IAAI,KAAK,CAAC,GAAG,CAAC,EAAE;QACd,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC;KACnB;IACD,MAAM,QAAQ,GAAG,MAAM,KAAK,CAAC,GAAG,CAAC,CAAC;IAClC,MAAM,QAAQ,GAAsB,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;IAC1D,KAAK,CAAC,GAAG,CAAC,GAAG,QAAQ,CAAC;IACtB,OAAO,QAAQ,CAAC;AAClB,CAAC;AA8BD,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;IACzD,IAAI,CAAC,MAAM,CAAC,MAAM;QAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;IAC3D,IAAI,CAAC,MAAM,CAAC,OAAO;QAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;AAC/D,CAAC;AACD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,EAAE,GAAG,EAAE,QAAQ,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAE/C,IAAI,aAAa,EAAE;QACjB,OAAO,eAAe,CAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACrD;IAED,IAAI,CAAC,QAAQ;QAAE,QAAQ,GAAG,MAAM,MAAM,CAAC,GAAG,CAAC,CAAC;IAE5C,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;IAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC;IAErC,IAAI,EAAE,aAAa,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE3C,IAAI,aAAa,GAAG,QAAQ;QAAE,aAAa,GAAG,QAAQ,CAAC;IAEvD,MAAM,EAAE,aAAa,EAAE,YAAY,EAAE,OAAO,EAAE,GAAG,kBAAkB,CACjE,QAAQ,EACR;QACE,aAAa;KACd,CACF,CAAC;IAEF,IAAI,WAAW,GAAG,WAAW,CAAC,YAAY,EAAE,QAAQ,EAAE;QACpD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO;QACP,OAAO,EAAE,KAAK;QACd,MAAM,EAAE,iBAAiB,CAAC,aAAa,CAAC;QACxC,aAAa;QACb,OAAO;QACP,MAAM,EAAE,eAAe,CAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM;YACN,YAAY,EAAE,GAAG;YACjB,OAAO;YACP,SAAS;YACT,EAAE,EAAE,EAAE;SACP,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAqB,CAAC,CAAC;KACrC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,iBAAiB,CAAC,OAAsB;IAC/C,IAAI,aAAa,GAA8C,EAAE,CAAC;IAClE,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,IAAI,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC7B,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,EAAE;YACzB,aAAa,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,KAAK,CAC/B,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CACG,CAAC;SAC7B;aAAM;YACL,aAAa,CAAC,KAAK,CAAC,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC;YAC/C,aAAa,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;SAClD;KACF;IACD,OAAO,MAAM,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC;AACtC,CAAC"}

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

@@ -16,7 +16,7 @@ export 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-esm/prediction/utils/queryByHOSE.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- {"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":"AAkBA,MAAM,UAAU,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~~,EAAE,KAAK~~;~~gBACZ~~,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"}
1	+ {"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":"AAkBA,MAAM,UAAU,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"}

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

@@ -25,7 +25,12 @@ export function rangesToACS(ranges, options = {}) {
         options.nucleus = '1H';
     const nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
     const defaultOptions = globalOptions[nucleus];
-    options = Object.assign({}, defaultOptions, { ascending: false, format: 'IMJA' }, options);
+    options = {
+        ...defaultOptions,
+        ascending: false,
+        format: 'IMJA',
+        ...options,
+    };
     ranges = JSON.parse(JSON.stringify(ranges));
     if (options.ascending === true) {
         ranges.sort((a, b) => {
@@ -137,9 +142,8 @@ function getIntegral(range, options) {
         integration = String(range.pubIntegral);
     }
     else if (range.integration) {
-        integration =
-            range.integration.toFixed(0) +
-                options.nucleus[options.nucleus.length - 1];
+        const { nucleus } = options;
+        integration = range.integration.toFixed(0) + nucleus[nucleus.length - 1];
     }
     return integration;
 }

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

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

@@ -79,9 +79,10 @@ export function signalsJoin(signals, options = {}) {
             ignoreDiaIDs,
         });
         if (newSignal.js) {
-            newSignal.multiplicity = newSignal.js.reduce((multiplicity, jCoupling) => {
-                return `${multiplicity}${jCoupling.multiplicity}`;
-            }, '');
+            newSignal.multiplicity =
+                newSignal.js.length > 0
+                    ? newSignal.js.map((j) => j.multiplicity).join('')
+                    : 's';
         }
         return newSignal;
     })

package/lib-esm/signals/signalsJoin.js.map CHANGED Viewed

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

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

@@ -52,20 +52,18 @@ function splitCluster(cluster, clusterList, options) {
                 if (count <= maxClusterSize) {
                     clusterList.push(members);
                 }
+                else if (child.index < 0) {
+                    splitCluster(child, clusterList, {
+                        maxClusterSize,
+                        force: true,
+                        nSpins,
+                        connectivity,
+                    });
+                }
                 else {
-                    if (child.index < 0) {
-                        splitCluster(child, clusterList, {
-                            maxClusterSize,
-                            force: true,
-                            nSpins,
-                            connectivity,
-                        });
-                    }
-                    else {
-                        // We have to threat this spin alone and use the resurrection algorithm instead of the simulation
-                        members[child.index] = 2;
-                        clusterList.push(members);
-                    }
+                    // We have to threat this spin alone and use the resurrection algorithm instead of the simulation
+                    members[child.index] = 2;
+                    clusterList.push(members);
                 }
             }
             else {

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

	@@ -1 +1 @@
1	- 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1	+ 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package/lib-esm/utilities/rangeFromSignal.js CHANGED Viewed

@@ -1,13 +1,13 @@
 import { couplingValues } from '../constants/couplingValues';
-export function rangeFromSignal(signal, options = {}) {
+export function rangeFromSignal(signal, options) {
     const { nucleus = '1h', frequency = 400 } = options;
     const { tolerance = getTolerance(nucleus) / frequency } = options;
-    let halfWidth = (signal.js || []).reduce((total, j) => {
-        const { coupling, multiplicity = 'd' } = j;
-        return total + (couplingValues[multiplicity] * coupling) / frequency;
-    }, 0) /
-        2 +
-        tolerance;
+    let halfWidth = 0;
+    for (const js of signal.js || []) {
+        const { coupling, multiplicity = 'd' } = js;
+        halfWidth += (couplingValues[multiplicity] * coupling) / frequency;
+    }
+    halfWidth = tolerance + halfWidth / 2;
     return {
         from: signal.delta - halfWidth,
         to: signal.delta + halfWidth,

package/lib-esm/utilities/rangeFromSignal.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/utilities/resurrectRange.js CHANGED Viewed

@@ -34,13 +34,10 @@ export function resurrectRange(part, options = {}) {
                 signal.multiplicity = multiplicity;
             }
         }
-        else {
-            // looks like a real multiplicity, s, d, dd, etc..
-            if (!isARange) {
-                // a complex signal
-                signal.delta = from;
-                signal.multiplicity = multiplicity;
-            }
+        else if (!isARange) {
+            // a complex signal
+            signal.delta = from;
+            signal.multiplicity = multiplicity;
         }
     }
     const jCouplings = insideParts

package/lib-esm/utilities/resurrectRange.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/xy/xyAutoPeaksPicking.js CHANGED Viewed

@@ -1,13 +1,15 @@
 import { gsd, optimizePeaks, joinBroadPeaks, appendShapeAndFWHM } from 'ml-gsd';
 import { xyExtract, xNoiseSanPlot, xAbsoluteMedian, } from 'ml-spectra-processing';
 export function xyAutoPeaksPicking(data, options = {}) {
-    const { from, to, noiseLevel, thresholdFactor = 3, minMaxRatio = 0.05, broadRatio = 0.00025, useSanPlot = false, smoothY = true, optimize = false, factorLimits = 4, realTopDetection = true, shape = { kind: 'gaussian' }, optimization = { kind: 'lm' }, broadWidth = 0.25, sgOptions = {}, lookNegative = false, } = options;
+    const { from, to, noiseLevel, thresholdFactor = 3, minMaxRatio = 0.05, broadRatio = 0.00025, useSanPlot = false, smoothY = true, optimize = false, factorLimits = 4, realTopDetection = true, shape = { kind: 'gaussian' }, optimization = { kind: 'lm' }, broadWidth = 0.25, sgOptions = {}, lookPositive = true, lookNegative = false, } = options;
     const { windowSize = 9, polynomial = 3 } = sgOptions;
+    if (data.x.length < windowSize)
+        return [];
+    if (!lookPositive && !lookNegative)
+        return [];
     if (from !== undefined && to !== undefined) {
         data = xyExtract(data, { zones: [{ from, to }] });
     }
-    if (data.x.length < windowSize)
-        return [];
     const cutOff = getCutOff(data.y, { noiseLevel, useSanPlot, thresholdFactor });
     let getPeakOptions = {
         shape,
@@ -23,7 +25,10 @@ export function xyAutoPeaksPicking(data, options = {}) {
         optimization,
         realTopDetection,
     };
-    let peaks = getPeakList(data, getPeakOptions);
+    const peaks = [];
+    if (lookPositive) {
+        peaks.push(...getPeakList(data, getPeakOptions));
+    }
     if (lookNegative) {
         getPeakOptions.noiseLevel = cutOff.negative;
         getPeakOptions.maxCriteria = false;

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