nmr-processing 8.1.0 → 8.3.1
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.
- 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/assignment/utils/getAssignment/checkIDs.d.ts +1 -1
- package/lib/assignment/utils/getAssignment/checkIDs.js.map +1 -1
- package/lib/databases/DatabaseNMREntry.d.ts +2 -0
- package/lib/index.d.ts +3 -0
- package/lib/index.js +3 -0
- package/lib/index.js.map +1 -1
- package/lib/peaks/peaksToRanges.d.ts +16 -0
- package/lib/peaks/peaksToRanges.js +3 -2
- package/lib/peaks/peaksToRanges.js.map +1 -1
- package/lib/peaks/solventSuppression.d.ts +4 -1
- package/lib/peaks/solventSuppression.js +43 -32
- package/lib/peaks/solventSuppression.js.map +1 -1
- package/lib/peaks/util/jAnalyzer.js +26 -31
- 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/markSolventSignal.d.ts +3 -0
- package/lib/ranges/markSolventSignal.js +107 -0
- package/lib/ranges/markSolventSignal.js.map +1 -0
- 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/xyz/util/formatZone.d.ts +3 -0
- package/lib/xyz/util/formatZone.js +38 -0
- package/lib/xyz/util/formatZone.js.map +1 -0
- package/lib/xyz/xyzAutoZonesPicking.d.ts +1 -2
- package/lib/xyz/xyzAutoZonesPicking.js +2 -34
- package/lib/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib/xyz/xyzJResAnalyzer.d.ts +6 -1
- package/lib/xyz/xyzJResAnalyzer.js +9 -8
- package/lib/xyz/xyzJResAnalyzer.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/assignment/utils/getAssignment/checkIDs.js.map +1 -1
- package/lib-esm/index.js +3 -0
- package/lib-esm/index.js.map +1 -1
- package/lib-esm/peaks/peaksToRanges.js +2 -2
- package/lib-esm/peaks/peaksToRanges.js.map +1 -1
- package/lib-esm/peaks/solventSuppression.js +41 -27
- package/lib-esm/peaks/solventSuppression.js.map +1 -1
- package/lib-esm/peaks/util/jAnalyzer.js +26 -31
- 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/markSolventSignal.js +100 -0
- package/lib-esm/ranges/markSolventSignal.js.map +1 -0
- 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/xyz/util/formatZone.js +34 -0
- package/lib-esm/xyz/util/formatZone.js.map +1 -0
- package/lib-esm/xyz/xyzAutoZonesPicking.js +1 -33
- package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib-esm/xyz/xyzJResAnalyzer.js +9 -8
- package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
- package/package.json +14 -14
- 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/assignment/utils/getAssignment/checkIDs.ts +1 -1
- package/src/databases/DatabaseNMREntry.ts +3 -0
- package/src/index.ts +5 -0
- package/src/peaks/peaksToRanges.ts +2 -2
- package/src/peaks/solventSuppression.ts +68 -40
- package/src/peaks/util/jAnalyzer.ts +26 -30
- 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/markSolventSignal.ts +121 -0
- 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/xyz/util/formatZone.ts +36 -0
- package/src/xyz/xyzAutoZonesPicking.ts +1 -35
- package/src/xyz/xyzJResAnalyzer.ts +14 -7
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+
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AAM,GAAG,CAAC,EAAE,KAAK,IAAI,CAAC,EAAE,KAAK,EAAE,EAAE;gBACxD,IAAI,OAAO,CAAC,KAAK,CAAC,KAAK,CAAC,EAAE;oBACxB,MAAM,CAAC,OAAO,EAAE,CAAC;oBACjB,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,KAAK;wBAAE,KAAK,CAAC,KAAK,CAAC,CAAC,KAAK,GAAG,IAAI,CAAC;oBACnD,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC;oBAC3B,MAAM,CAAC,MAAM,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;oBACjD,MAAM,CAAC,MAAM,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;oBACjD,IAAI,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;oBACvB,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;wBAClC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC;qBAChC;oBACD,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;wBAClC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC;qBAChC;oBACD,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;wBAClC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC;qBAChC;oBACD,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;wBAClC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC;qBAChC;iBACF;aACF;YAED,MAAM,CAAC,MAAM,GAAG;gBACd,EAAE,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE;gBACpC,EAAE,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE;aACrC,CAAC;YACF,MAAM,CAAC,MAAM,IAAI,IAAI,CAAC;YACtB,MAAM,CAAC,MAAM,IAAI,IAAI,CAAC;YACtB,MAAM,CAAC,MAAM,GAAG,MAAM,CAAC,MAAM,CAAC;YAC9B,MAAM,CAAC,KAAK,GAAG,OAAO,CAAC;YACvB,OAAO,CAAC,IAAI,CAAC,MAAsB,CAAC,CAAC;SACtC;KACF;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
|
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@@ -0,0 +1,14 @@
|
|
|
1
|
+
import { applyWindow } from './applyWindow';
|
|
2
|
+
import { compose } from './compose';
|
|
3
|
+
export function apodization(data, options) {
|
|
4
|
+
const { compose: composeOptions, pointsToShift } = options;
|
|
5
|
+
const windowData = compose(composeOptions);
|
|
6
|
+
const applyWindowOptions = {
|
|
7
|
+
windowData,
|
|
8
|
+
pointsToShift,
|
|
9
|
+
};
|
|
10
|
+
const re = applyWindow(data.re, applyWindowOptions);
|
|
11
|
+
const im = applyWindow(data.im, applyWindowOptions);
|
|
12
|
+
return { re, im, windowData };
|
|
13
|
+
}
|
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14
|
+
//# sourceMappingURL=apodization.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"apodization.js","sourceRoot":"","sources":["../../src/apodization/apodization.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,OAAO,EAAgB,MAAM,WAAW,CAAC;AAiBlD,MAAM,UAAU,WAAW,CAAC,IAAc,EAAE,OAA2B;IACrE,MAAM,EAAE,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAC3D,MAAM,UAAU,GAAG,OAAO,CAAC,cAAc,CAAC,CAAC;IAE3C,MAAM,kBAAkB,GAAG;QACzB,UAAU;QACV,aAAa;KACd,CAAC;IAEF,MAAM,EAAE,GAAG,WAAW,CAAC,IAAI,CAAC,EAAE,EAAE,kBAAkB,CAAC,CAAC;IACpD,MAAM,EAAE,GAAG,WAAW,CAAC,IAAI,CAAC,EAAE,EAAE,kBAAkB,CAAC,CAAC;IAEpD,OAAO,EAAE,EAAE,EAAE,EAAE,EAAE,UAAU,EAAE,CAAC;AAChC,CAAC"}
|
|
@@ -0,0 +1,16 @@
|
|
|
1
|
+
/**
|
|
2
|
+
* pure function that applies a window function to the input data.
|
|
3
|
+
*/
|
|
4
|
+
export function applyWindow(data, options) {
|
|
5
|
+
const dataLength = data.length;
|
|
6
|
+
const { windowData, start = 0, length = dataLength, pointsToShift = 0, output = new Float64Array(data), } = options;
|
|
7
|
+
const firstEndPoint = Math.min(start + length, dataLength - pointsToShift);
|
|
8
|
+
for (let i = start, j = 0; i < firstEndPoint; i++) {
|
|
9
|
+
output[i] *= windowData[j++];
|
|
10
|
+
}
|
|
11
|
+
for (let i = dataLength - 1, j = 0; i > dataLength - pointsToShift - 1; i--) {
|
|
12
|
+
output[i] *= windowData[j++];
|
|
13
|
+
}
|
|
14
|
+
return output;
|
|
15
|
+
}
|
|
16
|
+
//# sourceMappingURL=applyWindow.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"applyWindow.js","sourceRoot":"","sources":["../../src/apodization/applyWindow.ts"],"names":[],"mappings":"AA0BA;;GAEG;AACH,MAAM,UAAU,WAAW,CAAC,IAAiB,EAAE,OAA2B;IACxE,MAAM,UAAU,GAAG,IAAI,CAAC,MAAM,CAAC;IAE/B,MAAM,EACJ,UAAU,EACV,KAAK,GAAG,CAAC,EACT,MAAM,GAAG,UAAU,EACnB,aAAa,GAAG,CAAC,EACjB,MAAM,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,GAChC,GAAG,OAAO,CAAC;IAEZ,MAAM,aAAa,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,MAAM,EAAE,UAAU,GAAG,aAAa,CAAC,CAAC;IAC3E,KAAK,IAAI,CAAC,GAAG,KAAK,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,aAAa,EAAE,CAAC,EAAE,EAAE;QACjD,MAAM,CAAC,CAAC,CAAC,IAAI,UAAU,CAAC,CAAC,EAAE,CAAC,CAAC;KAC9B;IAED,KAAK,IAAI,CAAC,GAAG,UAAU,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,UAAU,GAAG,aAAa,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3E,MAAM,CAAC,CAAC,CAAC,IAAI,UAAU,CAAC,CAAC,EAAE,CAAC,CAAC;KAC9B;IAED,OAAO,MAAM,CAAC;AAChB,CAAC"}
|
|
@@ -0,0 +1,21 @@
|
|
|
1
|
+
import { applyWindow } from './applyWindow';
|
|
2
|
+
import { getFunction } from './getFunction';
|
|
3
|
+
import { getData } from './utils/getData';
|
|
4
|
+
export function compose(shapeOptions) {
|
|
5
|
+
const { length: dataLength, shapes = [] } = shapeOptions;
|
|
6
|
+
let data = new Float64Array(dataLength).fill(1);
|
|
7
|
+
shapes.forEach((options) => {
|
|
8
|
+
const { shape, start = 0 } = options;
|
|
9
|
+
const { options: shapeOptions } = shape;
|
|
10
|
+
const length = 'length' in shapeOptions ? shapeOptions.length : dataLength - start;
|
|
11
|
+
const windowData = getData(getFunction(shape), length);
|
|
12
|
+
applyWindow(data, {
|
|
13
|
+
windowData,
|
|
14
|
+
length,
|
|
15
|
+
start,
|
|
16
|
+
output: data,
|
|
17
|
+
});
|
|
18
|
+
});
|
|
19
|
+
return data;
|
|
20
|
+
}
|
|
21
|
+
//# sourceMappingURL=compose.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"compose.js","sourceRoot":"","sources":["../../src/apodization/compose.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAE5C,OAAO,EAAE,OAAO,EAAE,MAAM,iBAAiB,CAAC;AAyB1C,MAAM,UAAU,OAAO,CAAC,YAA0B;IAChD,MAAM,EAAE,MAAM,EAAE,UAAU,EAAE,MAAM,GAAG,EAAE,EAAE,GAAG,YAAY,CAAC;IACzD,IAAI,IAAI,GAAG,IAAI,YAAY,CAAC,UAAU,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;IAChD,MAAM,CAAC,OAAO,CAAC,CAAC,OAAO,EAAE,EAAE;QACzB,MAAM,EAAE,KAAK,EAAE,KAAK,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;QACrC,MAAM,EAAE,OAAO,EAAE,YAAY,EAAE,GAAG,KAAK,CAAC;QACxC,MAAM,MAAM,GACV,QAAQ,IAAI,YAAY,CAAC,CAAC,CAAC,YAAY,CAAC,MAAM,CAAC,CAAC,CAAC,UAAU,GAAG,KAAK,CAAC;QAEtE,MAAM,UAAU,GAAG,OAAO,CAAC,WAAW,CAAC,KAAK,CAAC,EAAE,MAAM,CAAC,CAAC;QACvD,WAAW,CAAC,IAAI,EAAE;YAChB,UAAU;YACV,MAAM;YACN,KAAK;YACL,MAAM,EAAE,IAAI;SACb,CAAC,CAAC;IACL,CAAC,CAAC,CAAC;IACH,OAAO,IAAI,CAAC;AACd,CAAC"}
|
|
@@ -0,0 +1,14 @@
|
|
|
1
|
+
import { exponential } from './shapes/exponential';
|
|
2
|
+
import { lorentzToGauss } from './shapes/lorentzToGauss';
|
|
3
|
+
export function getFunction(shape) {
|
|
4
|
+
const { kind, options } = shape;
|
|
5
|
+
switch (kind) {
|
|
6
|
+
case 'exponential':
|
|
7
|
+
return exponential(options);
|
|
8
|
+
case 'lorentzToGauss':
|
|
9
|
+
return lorentzToGauss(options);
|
|
10
|
+
default:
|
|
11
|
+
throw Error(`Unknown distribution ${kind}`);
|
|
12
|
+
}
|
|
13
|
+
}
|
|
14
|
+
//# sourceMappingURL=getFunction.js.map
|
|
@@ -0,0 +1 @@
|
|
|
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"}
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"WindowFunctions.js","sourceRoot":"","sources":["../../../src/apodization/shapes/WindowFunctions.ts"],"names":[],"mappings":""}
|
|
@@ -0,0 +1 @@
|
|
|
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"}
|
|
@@ -0,0 +1,11 @@
|
|
|
1
|
+
export function lorentzToGauss(options) {
|
|
2
|
+
const { dw, length, gaussianHz = 0, exponentialHz = 0, center = 0 } = options;
|
|
3
|
+
if (center > 1 || center < 0) {
|
|
4
|
+
throw new Error('The center of gaussian shape should be inside of the window function: 0 - 1');
|
|
5
|
+
}
|
|
6
|
+
const C5 = Math.pow(0.6 * Math.PI * gaussianHz * dw, 2);
|
|
7
|
+
const C2 = center * (length - 1);
|
|
8
|
+
const C6 = Math.PI * dw * exponentialHz;
|
|
9
|
+
return (i) => Math.exp(i * C6 - Math.pow(C2 - i, 2) * C5);
|
|
10
|
+
}
|
|
11
|
+
//# sourceMappingURL=lorentzToGauss.js.map
|
|
@@ -0,0 +1 @@
|
|
|
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"}
|
|
@@ -0,0 +1,17 @@
|
|
|
1
|
+
/**
|
|
2
|
+
* generate and scale the data of a window function
|
|
3
|
+
*/
|
|
4
|
+
export function getData(func, length) {
|
|
5
|
+
const data = new Float64Array(length);
|
|
6
|
+
let max = Number.MIN_SAFE_INTEGER;
|
|
7
|
+
for (let i = 0; i < length; i++) {
|
|
8
|
+
const value = func(i);
|
|
9
|
+
data[i] = value;
|
|
10
|
+
if (value > max)
|
|
11
|
+
max = value;
|
|
12
|
+
}
|
|
13
|
+
for (let i = 0; i < length; i++)
|
|
14
|
+
data[i] /= max;
|
|
15
|
+
return data;
|
|
16
|
+
}
|
|
17
|
+
//# sourceMappingURL=getData.js.map
|
|
@@ -0,0 +1 @@
|
|
|
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"}
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import
|
|
1
|
+
import TreeSet from 'ml-tree-set';
|
|
2
2
|
import { createMapPossibleAssignments } from './createMapPossibleAssignments';
|
|
3
3
|
import { exploreTreeRec } from './exploreTreeRec';
|
|
4
4
|
const comparator = (a, b) => {
|
|
@@ -10,7 +10,7 @@ export async function buildAssignments(props) {
|
|
|
10
10
|
let date = new Date();
|
|
11
11
|
let timeStart = date.getTime();
|
|
12
12
|
let store = {
|
|
13
|
-
solutions: new
|
|
13
|
+
solutions: new TreeSet(comparator),
|
|
14
14
|
nSolutions: 0,
|
|
15
15
|
};
|
|
16
16
|
let nSources = joinedSignals.length;
|
|
@@ -37,7 +37,7 @@ export async function buildAssignments(props) {
|
|
|
37
37
|
const diaIDPeerPossibleAssignment = Object.keys(possibleAssignmentMap);
|
|
38
38
|
let partial = fillPartial(nSources);
|
|
39
39
|
store = {
|
|
40
|
-
solutions: new
|
|
40
|
+
solutions: new TreeSet(comparator),
|
|
41
41
|
nSolutions: 0,
|
|
42
42
|
};
|
|
43
43
|
exploreTreeRec({
|
|
@@ -51,7 +51,7 @@ function addSolution(store, props) {
|
|
|
51
51
|
store.nSolutions++;
|
|
52
52
|
let solution = {
|
|
53
53
|
assignment: JSON.parse(JSON.stringify(partial)),
|
|
54
|
-
score
|
|
54
|
+
score,
|
|
55
55
|
};
|
|
56
56
|
if (store.nSolutions >= maxSolutions) {
|
|
57
57
|
if (solution.score > store.solutions.last().score) {
|
|
@@ -1 +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
|
|
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;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"}
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import
|
|
1
|
+
import TreeSet from 'ml-tree-set';
|
|
2
2
|
import { getConnectivityMatrix } from 'openchemlib-utils';
|
|
3
3
|
import { predictCarbon } from '../../../prediction/predictCarbon';
|
|
4
4
|
import { predictProton } from '../../../prediction/predictProton';
|
|
@@ -33,7 +33,7 @@ export async function buildAssignments(props) {
|
|
|
33
33
|
let timeStart = date.getTime();
|
|
34
34
|
let lowerBoundScore = minScore;
|
|
35
35
|
let store = {
|
|
36
|
-
solutions: new
|
|
36
|
+
solutions: new TreeSet(comparator),
|
|
37
37
|
nSolutions: 0,
|
|
38
38
|
};
|
|
39
39
|
const pathLengthMatrix = getConnectivityMatrix(molecule, {
|
|
@@ -87,7 +87,7 @@ export async function buildAssignments(props) {
|
|
|
87
87
|
}
|
|
88
88
|
let sourceOfPartials = getSourceOfPartials(store, infoByAtomType, atomTypesToPredict);
|
|
89
89
|
store = {
|
|
90
|
-
solutions: new
|
|
90
|
+
solutions: new TreeSet(comparator),
|
|
91
91
|
nSolutions: 0,
|
|
92
92
|
};
|
|
93
93
|
for (let partial of sourceOfPartials) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"checkIDs.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/checkIDs.ts"],"names":[],"mappings":"AAOA,OAAO,UAAU,MAAM,eAAe,CAAC;AAEvC,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AAEpD,MAAM,UAAU,QAAQ,CAAC,QAAuB,EAAE;IAChD,IAAI,UAAU,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAkB,CAAC;IACpE,IAAI,OAAO,GAAyB,EAAE,CAAC;IACvC,KAAK,MAAM,WAAW,IAAI,UAAU,EAAE;QACpC,IAAI,CAAC,CAAC,MAAM,IAAI,WAAW,CAAC,EAAE;YAC5B,MAAM,IAAI,KAAK,CACb,uEAAuE,CACxE,CAAC;SACH;QAED,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,WAAW,CAAC;QACjC,IAAI,eAAe,CAAC,WAAW,CAAC,EAAE;YAChC,IAAI,MAAM,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,CAAsB,CAAC;YAC7D,OAAO,CAAC,IAAI,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE,MAAM,EAAE,CAAC,CAAC;SACpC;aAAM;YACL,IAAI,IAAI,GAAG,MAAM,CAAC,WAAW,CAAC,KAAK,CAAqB,CAAC;YACzD,OAAO,CAAC,IAAI,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE,KAAK,EAAE,IAAI,EAAE,CAAC,CAAC;SACzC;KACF;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,MAAM,UAAU,MAAM,CACpB,IAA4B;IAE5B,KAAK,MAAM,OAAO,IAAI,IAAI,EAAE;QAC1B,IAAI,CAAC,OAAO,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,4BAA4B,CAAC,CAAC;QAC/D,KAAK,IAAI,MAAM,IAAI,OAAO,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,CAAC,MAAM,CAAC,EAAE;gBAAE,MAAM,IAAI,KAAK,CAAC,wBAAwB,CAAC,CAAC;SAC3D;KACF;AACH,CAAC;AAED,MAAM,UAAU,MAAM,
|
|
1
|
+
{"version":3,"file":"checkIDs.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/checkIDs.ts"],"names":[],"mappings":"AAOA,OAAO,UAAU,MAAM,eAAe,CAAC;AAEvC,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AAEpD,MAAM,UAAU,QAAQ,CAAC,QAAuB,EAAE;IAChD,IAAI,UAAU,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAkB,CAAC;IACpE,IAAI,OAAO,GAAyB,EAAE,CAAC;IACvC,KAAK,MAAM,WAAW,IAAI,UAAU,EAAE;QACpC,IAAI,CAAC,CAAC,MAAM,IAAI,WAAW,CAAC,EAAE;YAC5B,MAAM,IAAI,KAAK,CACb,uEAAuE,CACxE,CAAC;SACH;QAED,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,WAAW,CAAC;QACjC,IAAI,eAAe,CAAC,WAAW,CAAC,EAAE;YAChC,IAAI,MAAM,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,CAAsB,CAAC;YAC7D,OAAO,CAAC,IAAI,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE,MAAM,EAAE,CAAC,CAAC;SACpC;aAAM;YACL,IAAI,IAAI,GAAG,MAAM,CAAC,WAAW,CAAC,KAAK,CAAqB,CAAC;YACzD,OAAO,CAAC,IAAI,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE,KAAK,EAAE,IAAI,EAAE,CAAC,CAAC;SACzC;KACF;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,MAAM,UAAU,MAAM,CACpB,IAA4B;IAE5B,KAAK,MAAM,OAAO,IAAI,IAAI,EAAE;QAC1B,IAAI,CAAC,OAAO,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,4BAA4B,CAAC,CAAC;QAC/D,KAAK,IAAI,MAAM,IAAI,OAAO,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,CAAC,MAAM,CAAC,EAAE;gBAAE,MAAM,IAAI,KAAK,CAAC,wBAAwB,CAAC,CAAC;SAC3D;KACF;AACH,CAAC;AAED,MAAM,UAAU,MAAM,CAAmC,IAAO;IAC9D,KAAK,MAAM,OAAO,IAAI,IAAI,EAAE;QAC1B,IAAI,CAAC,OAAO,CAAC,EAAE;YAAE,OAAO,CAAC,EAAE,GAAG,UAAU,EAAE,CAAC;QAC3C,KAAK,IAAI,MAAM,IAAI,OAAO,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,CAAC,MAAM,CAAC,EAAE;gBAAE,MAAM,CAAC,EAAE,GAAG,UAAU,EAAE,CAAC;SAC1C;KACF;IACD,MAAM,CAAC,IAAI,CAAC,CAAC;IACb,OAAO,IAAI,CAAC;AACd,CAAC"}
|
package/lib-esm/index.js
CHANGED
|
@@ -27,4 +27,7 @@ export * from './xyz/xyzJResAnalyzer';
|
|
|
27
27
|
export * from './databases/getDatabase';
|
|
28
28
|
export * from './databases/carbonImpurities';
|
|
29
29
|
export * from './databases/protonImpurities';
|
|
30
|
+
export * from './peaks/solventSuppression';
|
|
31
|
+
export * from './ranges/markSolventSignal';
|
|
32
|
+
export * from './apodization/apodization';
|
|
30
33
|
//# sourceMappingURL=index.js.map
|
package/lib-esm/index.js.map
CHANGED
|
@@ -1 +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"}
|
|
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;AAE3C,cAAc,2BAA2B,CAAC"}
|
|
@@ -76,7 +76,7 @@ export function peaksToRanges(data, peakList, options = {}) {
|
|
|
76
76
|
let peaksO = [];
|
|
77
77
|
for (let j = signal.maskPattern.length - 1; j >= 0; j--) {
|
|
78
78
|
sum += computeArea(signal.peaks[j]);
|
|
79
|
-
if (signal.maskPattern[j]
|
|
79
|
+
if (!signal.maskPattern[j]) {
|
|
80
80
|
let peakR = signal.peaks.splice(j, 1)[0];
|
|
81
81
|
peaksO.push({
|
|
82
82
|
x: peakR.x,
|
|
@@ -176,7 +176,7 @@ export function peaksToRanges(data, peakList, options = {}) {
|
|
|
176
176
|
* @return {array} nmr signals
|
|
177
177
|
* @private
|
|
178
178
|
*/
|
|
179
|
-
function detectSignals(data, peakList, options = {}) {
|
|
179
|
+
export function detectSignals(data, peakList, options = {}) {
|
|
180
180
|
let { integrationSum = 100, integralType = 'sum', frequencyCluster = 16, frequency = 400, nucleus = '1H', } = options;
|
|
181
181
|
let signal1D = assignSignal(peakList[0], frequency, nucleus);
|
|
182
182
|
let peaks;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
|
1
|
+
{"version":3,"file":"peaksToRanges.js","sourceRoot":"","sources":["../../src/peaks/peaksToRanges.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,aAAa,EAAE,MAAM,uBAAuB,CAAC;AAOtD,OAAO,SAAS,MAAM,kBAAkB,CAAC;AAEzC,OAAO,EAAE,UAAU,EAAE,MAAM,mBAAmB,CAAC;AAgE/C,SAAS,8BAA8B,CACrC,MAAoB;IAEpB,uBAAuB;IACvB,mEAAmE;IACnE,IAAI,CAAC,MAAM,CAAC,IAAI;QAAE,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;IACxE,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,qCAAqC,CAAC,CAAC;IAC1E,IAAI,CAAC,MAAM,CAAC,WAAW,EAAE;QACvB,MAAM,IAAI,KAAK,CAAC,2CAA2C,CAAC,CAAC;KAC9D;AACH,CAAC;AAED,MAAM,YAAY,GAAG,CACnB,IAAqB,EACrB,SAAiB,EACjB,OAAe,EACD,EAAE;IAChB,OAAO;QACL,KAAK,EAAE,GAAG;QACV,OAAO,EAAE,CAAC;QACV,IAAI,EAAE,QAAQ;QACd,MAAM,EAAE,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,KAAK;QAC3B,KAAK,EAAE,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,KAAK;QAC1B,OAAO,EAAE,SAAS;QAClB,OAAO;QACP,YAAY,EAAE;YACZ,IAAI,EAAE,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,KAAK,GAAG,CAAC;YAC7B,EAAE,EAAE,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,KAAK,GAAG,CAAC;YAC3B,KAAK,EAAE,CAAC;SACT;QACD,KAAK,EAAE;YACL;gBACE,CAAC,EAAE,IAAI,CAAC,CAAC;gBACT,SAAS,EAAE,IAAI,CAAC,CAAC;gBACjB,KAAK,EAAE,IAAI,CAAC,KAAK;aAClB;SACF;KACF,CAAC;AACJ,CAAC,CAAC;AACF;;GAEG;AAEH,MAAM,UAAU,aAAa,CAC3B,IAAY,EACZ,QAA2B,EAC3B,UAAgC,EAAE;IAElC,IAAI,EACF,cAAc,GAAG,GAAG,EACpB,iBAAiB,GAAG,IAAI,EACxB,KAAK,GAAG,GAAG,EACX,OAAO,GAAG,IAAI,EACd,YAAY,GAAG,KAAK,EACpB,SAAS,GAAG,GAAG,EACf,gBAAgB,GAAG,EAAE,EACrB,SAAS,GAAG,KAAK,EACjB,OAAO,GAAG,IAAI,GACf,GAAG,OAAO,CAAC;IAEZ,IAAI,aAAa,GAAG;QAClB,cAAc;QACd,YAAY;QACZ,gBAAgB;QAChB,SAAS;QACT,OAAO;KACR,CAAC;IAEF,IAAI,QAAQ,CAAC,MAAM,KAAK,CAAC;QAAE,OAAO,EAAE,CAAC;IAErC,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE;QACzB,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,OAAO,EAAE,CAAC;QAC1B,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,OAAO,EAAE,CAAC;KAC3B;IAED,IAAI,OAAO,GAAG,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE,aAAa,CAAC,CAAC;IAE3D,IAAI,KAAK,EAAE;QACT,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACvC,IAAI,IAAI,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,YAAY,CAAC,KAAK,CAAC,GAAG,KAAK,EAAE;gBACnD,OAAO,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;aACtB;SACF;KACF;IAED,IAAI,OAAO,EAAE;QACX,IAAI,GAAG,EAAE,GAAG,CAAC;QACb,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACvC,OAAO,CAAC,CAAC,CAAC,GAAG,SAAS,CAAC,cAAc,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC;YAClD,IAAI,MAAM,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;YACxB,IACE,MAAM,CAAC,WAAW;gBAClB,MAAM,CAAC,YAAY,KAAK,GAAG;gBAC3B,MAAM,CAAC,YAAY,KAAK,EAAE,EAC1B;gBACA,8BAA8B,CAAC,MAAM,CAAC,CAAC;gBACvC,6CAA6C;gBAC7C,GAAG,GAAG,CAAC,CAAC;gBACR,GAAG,GAAG,CAAC,CAAC;gBACR,IAAI,MAAM,GAAG,EAAE,CAAC;gBAChB,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;oBACvD,GAAG,IAAI,WAAW,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC;oBACpC,IAAI,CAAC,MAAM,CAAC,WAAW,CAAC,CAAC,CAAC,EAAE;wBAC1B,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;wBACzC,MAAM,CAAC,IAAI,CAAC;4BACV,CAAC,EAAE,KAAK,CAAC,CAAC;4BACV,CAAC,EAAE,KAAK,CAAC,SAAS;4BAClB,KAAK,EAAE,KAAK,CAAC,KAAK;yBACnB,CAAC,CAAC;wBACH,MAAM,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;wBACzB,MAAM,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;wBAC1B,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;wBAChC,MAAM,CAAC,OAAO,EAAE,CAAC;wBACjB,GAAG,IAAI,WAAW,CAAC,KAAK,CAAC,CAAC;qBAC3B;iBACF;gBACD,IAAI,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE;oBACrB,GAAG,GAAG,CAAC,GAAG,GAAG,MAAM,CAAC,YAAY,CAAC,KAAK,CAAC,GAAG,GAAG,CAAC;oBAC9C,MAAM,CAAC,YAAY,CAAC,KAAK,IAAI,GAAG,CAAC;oBACjC,IAAI,MAAM,GAAG,EAAE,CAAC;oBAChB,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;wBAC3C,MAAM,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,CAAC;qBACxB;oBACD,aAAa,CAAC,cAAc,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC;oBAC7C,IAAI,MAAM,GAAG,aAAa,CAAC,IAAI,EAAE,MAAM,EAAE,aAAa,CAAC,CAAC;oBAExD,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;wBAC1B,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;qBACrB;iBACF;aACF;SACF;QACD,qCAAqC;QACrC,IAAI,WAAW,GAAG,CAAC,CAAC;QACpB,IAAI,WAAW,GAAG,CAAC,CAAC;QACpB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;YAC5B,WAAW,IAAI,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,CAAC,MAAM,CAAC,YAAY,CAAC,KAAK,CAAC,CAAC,CAAC;SAChE;QACD,IAAI,WAAW,KAAK,cAAc,EAAE;YAClC,WAAW,GAAG,cAAc,GAAG,WAAW,CAAC;YAC3C,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;gBAC5B,MAAM,CAAC,YAAY,CAAC,KAAK,IAAI,WAAW,CAAC;aAC1C;SACF;KACF;IAED,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QACpB,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;IAC3B,CAAC,CAAC,CAAC;IAEH,IAAI,KAAK,EAAE;QACT,KAAK,IAAI,CAAC,GAAG,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC5C,IAAI,IAAI,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,YAAY,CAAC,KAAK,CAAC,GAAG,KAAK,EAAE;gBACnD,OAAO,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;aACtB;SACF;KACF;IAED,IAAI,MAAM,GAAe,EAAE,CAAC;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACvC,IAAI,MAAM,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;QACxB,MAAM,KAAK,GAAa;YACtB,IAAI,EAAE,MAAM,CAAC,YAAY,CAAC,IAAI;YAC9B,EAAE,EAAE,MAAM,CAAC,YAAY,CAAC,EAAE;YAC1B,WAAW,EAAE,MAAM,CAAC,YAAY,CAAC,KAAK;SACvC,CAAC;QACF,MAAM,YAAY,GAAgB;YAChC,KAAK,EAAE,MAA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|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import linearSumAssignment from 'linear-sum-assignment';
|
|
1
|
+
import { linearSumAssignment } from 'linear-sum-assignment';
|
|
2
2
|
import { Matrix } from 'ml-matrix';
|
|
3
3
|
import { gaussianFct } from 'ml-peak-shape-generator';
|
|
4
4
|
import { xFindClosestIndex, xMaxValue } from 'ml-spectra-processing';
|
|
@@ -7,27 +7,22 @@ import { signalsToSpinSystem } from '../signals/simulation/signalsToSpinSystem';
|
|
|
7
7
|
import { simulateXYPeaks } from '../signals/simulation/simulateXYPeaks';
|
|
8
8
|
import { splitSpinSystem } from '../signals/simulation/splitSpinSystem';
|
|
9
9
|
export function solventSuppression(peakList, solvent, options = {}) {
|
|
10
|
-
const peaks = [...peakList];
|
|
11
|
-
sortAscending(peaks);
|
|
10
|
+
const peaks = [...peakList].sort((a, b) => a.x - b.x);
|
|
12
11
|
const xValues = peaks.map((peak) => peak.x);
|
|
13
|
-
const { markSolventPeaks = false } = options;
|
|
14
|
-
|
|
15
|
-
|
|
16
|
-
for (const solventSignal of solventSignals) {
|
|
17
|
-
const solventXYPeaks = solventSignal.peaks
|
|
12
|
+
const { markSolventPeaks = false, solventZoneExtension = 1.2 } = options;
|
|
13
|
+
for (const solventSignal of solvent) {
|
|
14
|
+
let solventXYPeaks = solventSignal.peaks
|
|
18
15
|
? solventSignal.peaks
|
|
19
16
|
: getSolventPeaks(solventSignal);
|
|
20
|
-
|
|
21
|
-
let upIndex = xFindClosestIndex(xValues, solventXYPeaks[solventXYPeaks.length - 1].x +
|
|
22
|
-
let lowIndex = xFindClosestIndex(xValues, solventXYPeaks[0].x -
|
|
23
|
-
|
|
24
|
-
continue;
|
|
25
|
-
const nearPeaks = peaks.slice(lowIndex, upIndex + 1);
|
|
17
|
+
solventXYPeaks.sort((a, b) => a.x - b.x);
|
|
18
|
+
let upIndex = xFindClosestIndex(xValues, solventXYPeaks[solventXYPeaks.length - 1].x + solventZoneExtension);
|
|
19
|
+
let lowIndex = xFindClosestIndex(xValues, solventXYPeaks[0].x - solventZoneExtension);
|
|
20
|
+
const nearPeaks = peaks.filter((peak, index) => index >= lowIndex && index <= upIndex);
|
|
26
21
|
const amplitudeResiduals = [];
|
|
27
22
|
const deltaResiduals = [];
|
|
28
23
|
const positionResiduals = [];
|
|
29
24
|
for (let peak of nearPeaks) {
|
|
30
|
-
const shiftedSolventPeaks = getShiftedSolventPeaks(peak, solventSignal, solventXYPeaks);
|
|
25
|
+
const { peaks: shiftedSolventPeaks, delta: currentDelta } = getShiftedSolventPeaks(peak, solventSignal, solventXYPeaks);
|
|
31
26
|
const closestPeaks = getClosestPeaks(shiftedSolventPeaks, nearPeaks);
|
|
32
27
|
let deltaResidual = 0;
|
|
33
28
|
let amplitudeResidual = 0;
|
|
@@ -42,34 +37,48 @@ export function solventSuppression(peakList, solvent, options = {}) {
|
|
|
42
37
|
positionResidual = Number.MAX_SAFE_INTEGER;
|
|
43
38
|
}
|
|
44
39
|
else {
|
|
45
|
-
positionResidual = gaussianFct(solventSignal.delta -
|
|
40
|
+
positionResidual = gaussianFct(Math.abs(solventSignal.delta - currentDelta), 0.5);
|
|
46
41
|
}
|
|
47
42
|
amplitudeResiduals.push(amplitudeResidual);
|
|
48
43
|
deltaResiduals.push(deltaResidual);
|
|
49
44
|
positionResiduals.push(positionResidual);
|
|
50
45
|
}
|
|
51
|
-
const maxAmplitude =
|
|
52
|
-
|
|
53
|
-
|
|
46
|
+
const [maxAmplitude, maxDelta, maxPosition] = [
|
|
47
|
+
amplitudeResiduals,
|
|
48
|
+
deltaResiduals,
|
|
49
|
+
positionResiduals,
|
|
50
|
+
].map((data) => {
|
|
51
|
+
const max = xMaxValue(data);
|
|
52
|
+
return max === 0 ? 1 : max;
|
|
53
|
+
});
|
|
54
54
|
let minIndex = -1;
|
|
55
55
|
let minScore = Number.MAX_SAFE_INTEGER;
|
|
56
|
+
let score = [];
|
|
56
57
|
for (let i = 0; i < deltaResiduals.length; i++) {
|
|
57
58
|
const value = (amplitudeResiduals[i] / maxAmplitude +
|
|
58
59
|
deltaResiduals[i] / maxDelta +
|
|
59
|
-
|
|
60
|
+
1 -
|
|
61
|
+
positionResiduals[i] / maxPosition) /
|
|
60
62
|
3;
|
|
63
|
+
score.push(value);
|
|
61
64
|
if (minScore > value) {
|
|
62
65
|
minIndex = i;
|
|
63
66
|
minScore = value;
|
|
64
67
|
}
|
|
65
68
|
}
|
|
66
|
-
|
|
69
|
+
if (minScore < 0 || minIndex < 0) {
|
|
70
|
+
new Error('There is not a correct match with the pattern');
|
|
71
|
+
return peaks;
|
|
72
|
+
}
|
|
73
|
+
const { peaks: shiftedSolventPeaks } = getShiftedSolventPeaks(nearPeaks[minIndex], solventSignal, solventXYPeaks);
|
|
67
74
|
const diff = getDiffMatrix(shiftedSolventPeaks, nearPeaks);
|
|
68
75
|
const { rowAssignments, gain } = linearSumAssignment(diff, {
|
|
69
76
|
maximaze: false,
|
|
70
77
|
});
|
|
71
|
-
if (gain
|
|
78
|
+
if (gain < 0) {
|
|
79
|
+
new Error('The gain is below to zero');
|
|
72
80
|
return peaks;
|
|
81
|
+
}
|
|
73
82
|
if (markSolventPeaks) {
|
|
74
83
|
for (let index of rowAssignments) {
|
|
75
84
|
peaks[index + lowIndex].kind = 'solvent';
|
|
@@ -98,13 +107,21 @@ function getSolventPeaks(signal, options = {}) {
|
|
|
98
107
|
function getShiftedSolventPeaks(peak, solventSignal, solventXYPeaks) {
|
|
99
108
|
const shiftedSolventPeaks = JSON.parse(JSON.stringify(solventXYPeaks));
|
|
100
109
|
// shift x values of solventPeaks to center it to the current peak.
|
|
101
|
-
|
|
110
|
+
let deltaPPM = peak.x - solventSignal.delta;
|
|
111
|
+
if (solventXYPeaks.length > 1 && solventXYPeaks.length % 2 === 0) {
|
|
112
|
+
deltaPPM += solventXYPeaks[0].x;
|
|
113
|
+
}
|
|
102
114
|
const maxIntensity = shiftedSolventPeaks.reduce((max, current) => (current.y > max ? current.y : max), shiftedSolventPeaks[0].y);
|
|
115
|
+
let currentDelta = 0;
|
|
103
116
|
for (let shiftedSolventPeak of shiftedSolventPeaks) {
|
|
104
117
|
shiftedSolventPeak.x += deltaPPM;
|
|
105
118
|
shiftedSolventPeak.y /= maxIntensity;
|
|
119
|
+
currentDelta += shiftedSolventPeak.x;
|
|
106
120
|
}
|
|
107
|
-
return
|
|
121
|
+
return {
|
|
122
|
+
peaks: shiftedSolventPeaks,
|
|
123
|
+
delta: currentDelta / shiftedSolventPeaks.length,
|
|
124
|
+
};
|
|
108
125
|
}
|
|
109
126
|
function getClosestPeaks(shiftedSolventPeaks, nearPeaks) {
|
|
110
127
|
const diff = getDiffMatrix(shiftedSolventPeaks, nearPeaks);
|
|
@@ -123,9 +140,6 @@ function getClosestPeaks(shiftedSolventPeaks, nearPeaks) {
|
|
|
123
140
|
assignmentPeaks.forEach((peak, i, arr) => (arr[i].y /= maxValue));
|
|
124
141
|
return assignmentPeaks;
|
|
125
142
|
}
|
|
126
|
-
function sortAscending(peaks) {
|
|
127
|
-
return peaks[0].x > peaks[1].x ? peaks.sort((a, b) => a.x - b.x) : peaks;
|
|
128
|
-
}
|
|
129
143
|
function getDiffMatrix(rows, columns) {
|
|
130
144
|
const nbColumns = columns.length;
|
|
131
145
|
const nbRows = rows.length;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"solventSuppression.js","sourceRoot":"","sources":["../../src/peaks/solventSuppression.ts"],"names":[],"mappings":"AACA,OAAO,mBAAmB,MAAM,uBAAuB,CAAC;
|
|
1
|
+
{"version":3,"file":"solventSuppression.js","sourceRoot":"","sources":["../../src/peaks/solventSuppression.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,mBAAmB,EAAE,MAAM,uBAAuB,CAAC;AAC5D,OAAO,EAAE,MAAM,EAAE,MAAM,WAAW,CAAC;AACnC,OAAO,EAAE,WAAW,EAAE,MAAM,yBAAyB,CAAC;AACtD,OAAO,EAAE,iBAAiB,EAAE,SAAS,EAAE,MAAM,uBAAuB,CAAC;AAGrE,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAC7D,OAAO,EAAE,mBAAmB,EAAE,MAAM,2CAA2C,CAAC;AAChF,OAAO,EAAE,eAAe,EAAE,MAAM,uCAAuC,CAAC;AACxE,OAAO,EAAE,eAAe,EAAE,MAAM,uCAAuC,CAAC;AAIxE,MAAM,UAAU,kBAAkB,CAChC,QAAa,EACb,OAAsB,EACtB,UAAyE,EAAE;IAE3E,MAAM,KAAK,GAAG,CAAC,GAAG,QAAQ,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;IAEtD,MAAM,OAAO,GAAG,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;IAE5C,MAAM,EAAE,gBAAgB,GAAG,KAAK,EAAE,oBAAoB,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IAEzE,KAAK,MAAM,aAAa,IAAI,OAAO,EAAE;QACnC,IAAI,cAAc,GAAG,aAAa,CAAC,KAAK;YACtC,CAAC,CAAC,aAAa,CAAC,KAAK;YACrB,CAAC,CAAC,eAAe,CAAC,aAAa,CAAC,CAAC;QACnC,cAAc,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;QAEzC,IAAI,OAAO,GAAG,iBAAiB,CAC7B,OAAO,EACP,cAAc,CAAC,cAAc,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,oBAAoB,CACnE,CAAC;QACF,IAAI,QAAQ,GAAG,iBAAiB,CAC9B,OAAO,EACP,cAAc,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,oBAAoB,CAC3C,CAAC;QAEF,MAAM,SAAS,GAAG,KAAK,CAAC,MAAM,CAC5B,CAAC,IAAI,EAAE,KAAK,EAAE,EAAE,CAAC,KAAK,IAAI,QAAQ,IAAI,KAAK,IAAI,OAAO,CACvD,CAAC;QACF,MAAM,kBAAkB,GAAG,EAAE,CAAC;QAC9B,MAAM,cAAc,GAAG,EAAE,CAAC;QAC1B,MAAM,iBAAiB,GAAG,EAAE,CAAC;QAC7B,KAAK,IAAI,IAAI,IAAI,SAAS,EAAE;YAC1B,MAAM,EAAE,KAAK,EAAE,mBAAmB,EAAE,KAAK,EAAE,YAAY,EAAE,GACvD,sBAAsB,CAAC,IAAI,EAAE,aAAa,EAAE,cAAc,CAAC,CAAC;YAE9D,MAAM,YAAY,GAAG,eAAe,CAAC,mBAAmB,EAAE,SAAS,CAAC,CAAC;YACrE,IAAI,aAAa,GAAG,CAAC,CAAC;YACtB,IAAI,iBAAiB,GAAG,CAAC,CAAC;YAC1B,IAAI,gBAAgB,GAAG,CAAC,CAAC;YAEzB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,YAAY,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBAC5C,iBAAiB,IAAI,IAAI,CAAC,GAAG,CAC3B,mBAAmB,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,YAAY,CAAC,CAAC,CAAC,CAAC,CAAC,CAC7C,CAAC;gBACF,aAAa,IAAI,IAAI,CAAC,GAAG,CAAC,mBAAmB,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,YAAY,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;aACzE;YAED,IAAI,YAAY,CAAC,MAAM,KAAK,CAAC,EAAE;gBAC7B,aAAa,GAAG,MAAM,CAAC,gBAAgB,CAAC;gBACxC,iBAAiB,GAAG,MAAM,CAAC,gBAAgB,CAAC;gBAC5C,gBAAgB,GAAG,MAAM,CAAC,gBAAgB,CAAC;aAC5C;iBAAM;gBACL,gBAAgB,GAAG,WAAW,CAC5B,IAAI,CAAC,GAAG,CAAC,aAAa,CAAC,KAAK,GAAG,YAAY,CAAC,EAC5C,GAAG,CACJ,CAAC;aACH;YAED,kBAAkB,CAAC,IAAI,CAAC,iBAAiB,CAAC,CAAC;YAC3C,cAAc,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC;YACnC,iBAAiB,CAAC,IAAI,CAAC,gBAAgB,CAAC,CAAC;SAC1C;QAED,MAAM,CAAC,YAAY,EAAE,QAAQ,EAAE,WAAW,CAAC,GAAG;YAC5C,kBAAkB;YAClB,cAAc;YACd,iBAAiB;SAClB,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;YACb,MAAM,GAAG,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC;YAC5B,OAAO,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC;QAC7B,CAAC,CAAC,CAAC;QAEH,IAAI,QAAQ,GAAG,CAAC,CAAC,CAAC;QAClB,IAAI,QAAQ,GAAG,MAAM,CAAC,gBAAgB,CAAC;QACvC,IAAI,KAAK,GAAG,EAAE,CAAC;QACf,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC9C,MAAM,KAAK,GACT,CAAC,kBAAkB,CAAC,CAAC,CAAC,GAAG,YAAY;gBACnC,cAAc,CAAC,CAAC,CAAC,GAAG,QAAQ;gBAC5B,CAAC;gBACD,iBAAiB,CAAC,CAAC,CAAC,GAAG,WAAW,CAAC;gBACrC,CAAC,CAAC;YAEJ,KAAK,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;YAClB,IAAI,QAAQ,GAAG,KAAK,EAAE;gBACpB,QAAQ,GAAG,CAAC,CAAC;gBACb,QAAQ,GAAG,KAAK,CAAC;aAClB;SACF;QAED,IAAI,QAAQ,GAAG,CAAC,IAAI,QAAQ,GAAG,CAAC,EAAE;YAChC,IAAI,KAAK,CAAC,+CAA+C,CAAC,CAAC;YAC3D,OAAO,KAAK,CAAC;SACd;QAED,MAAM,EAAE,KAAK,EAAE,mBAAmB,EAAE,GAAG,sBAAsB,CAC3D,SAAS,CAAC,QAAQ,CAAC,EACnB,aAAa,EACb,cAAc,CACf,CAAC;QACF,MAAM,IAAI,GAAG,aAAa,CAAC,mBAAmB,EAAE,SAAS,CAAC,CAAC;QAC3D,MAAM,EAAE,cAAc,EAAE,IAAI,EAAE,GAAG,mBAAmB,CAAC,IAAI,EAAE;YACzD,QAAQ,EAAE,KAAK;SAChB,CAAC,CAAC;QAEH,IAAI,IAAI,GAAG,CAAC,EAAE;YACZ,IAAI,KAAK,CAAC,2BAA2B,CAAC,CAAC;YACvC,OAAO,KAAK,CAAC;SACd;QAED,IAAI,gBAAgB,EAAE;YACpB,KAAK,IAAI,KAAK,IAAI,cAAc,EAAE;gBAChC,KAAK,CAAC,KAAK,GAAG,QAAQ,CAAC,CAAC,IAAI,GAAG,SAAS,CAAC;aAC1C;SACF;aAAM;YACL,cAAc,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;YACrC,KAAK,IAAI,KAAK,IAAI,cAAc,EAAE;gBAChC,KAAK,CAAC,MAAM,CAAC,KAAK,GAAG,QAAQ,EAAE,CAAC,CAAC,CAAC;aACnC;SACF;KACF;IAED,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,eAAe,CACtB,MAAmB,EACnB,UAA2D,EAAE;IAE7D,IAAI,OAAO,GAAG,eAAe,CAAC,CAAC,MAAM,CAAC,CAAC,CAAC;IACxC,IAAI,UAAU,GAAG,mBAAmB,CAAC,OAAO,CAAC,CAAC;IAE9C,MAAM,EAAE,SAAS,GAAG,GAAG,EAAE,cAAc,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IAExD,UAAU,CAAC,QAAQ,GAAG,eAAe,CAAC,UAAU,EAAE;QAChD,SAAS;QACT,cAAc;KACf,CAAC,CAAC;IAEH,MAAM,KAAK,GAAG,eAAe,CAAC,UAAU,CAAC,CAAC;IAC1C,OAAO,KAAK,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC;AAC/C,CAAC;AAED,SAAS,sBAAsB,CAC7B,IAAO,EACP,aAAkB,EAClB,cAAmB;IAEnB,MAAM,mBAAmB,GAAc,IAAI,CAAC,KAAK,CAC/C,IAAI,CAAC,SAAS,CAAC,cAAc,CAAC,CAC/B,CAAC;IACF,mEAAmE;IACnE,IAAI,QAAQ,GAAG,IAAI,CAAC,CAAC,GAAG,aAAa,CAAC,KAAK,CAAC;IAC5C,IAAI,cAAc,CAAC,MAAM,GAAG,CAAC,IAAI,cAAc,CAAC,MAAM,GAAG,CAAC,KAAK,CAAC,EAAE;QAChE,QAAQ,IAAI,cAAc,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;KACjC;IACD,MAAM,YAAY,GAAG,mBAAmB,CAAC,MAAM,CAC7C,C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|