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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{"version":3,"file":"getPauliMatrix.js","sourceRoot":"","sources":["../../../src/signals/simulation/getPauliMatrix.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,YAAY,EAAE,MAAM,kBAAkB,CAAC;AAEhD,SAAS,WAAW,CAAC,IAAY;IAC/B,MAAM,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC;IAC5B,MAAM,IAAI,GAAa,IAAI,KAAK,CAAC,IAAI,CAAC,CAAC;IACvC,MAAM,IAAI,GAAG,IAAI,KAAK,CAAC,IAAI,CAAC,CAAC;IAC7B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;QAC7B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC;QAC9B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;KAClE;IACD,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACpC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;QAC7B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;KAClE;IACD,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACrC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC;IACpC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC;IAC7C,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACpC,OAAO,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC;AAC3B,CAAC;AAED,SAAS,IAAI,CAAC,CAAW,EAAE,CAAS,EAAE,CAAS,EAAE,CAAS;IACxD,MAAM,IAAI,GAAG,IAAI,YAAY,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,eAAe,EAAE,EAAE,EAAE,CAAC,CAAC;IAC7D,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACjC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE;YACpC,IAAI,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC1B;KACF;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AAED,MAAM,MAAM,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;AAE9B,MAAM,CAAC,OAAO,UAAU,cAAc,CAAC,IAAY;IACjD,IAAI,IAAI,KAAK,CAAC;QAAE,OAAO,MAAM,CAAC;;QACzB,OAAO,WAAW,CAAC,IAAI,CAAC,CAAC;AAChC,CAAC"}
|
|
@@ -52,20 +52,18 @@ function splitCluster(cluster, clusterList, options) {
|
|
|
52
52
|
if (count <= maxClusterSize) {
|
|
53
53
|
clusterList.push(members);
|
|
54
54
|
}
|
|
55
|
+
else if (child.index < 0) {
|
|
56
|
+
splitCluster(child, clusterList, {
|
|
57
|
+
maxClusterSize,
|
|
58
|
+
force: true,
|
|
59
|
+
nSpins,
|
|
60
|
+
connectivity,
|
|
61
|
+
});
|
|
62
|
+
}
|
|
55
63
|
else {
|
|
56
|
-
|
|
57
|
-
|
|
58
|
-
|
|
59
|
-
force: true,
|
|
60
|
-
nSpins,
|
|
61
|
-
connectivity,
|
|
62
|
-
});
|
|
63
|
-
}
|
|
64
|
-
else {
|
|
65
|
-
// We have to threat this spin alone and use the resurrection algorithm instead of the simulation
|
|
66
|
-
members[child.index] = 2;
|
|
67
|
-
clusterList.push(members);
|
|
68
|
-
}
|
|
64
|
+
// We have to threat this spin alone and use the resurrection algorithm instead of the simulation
|
|
65
|
+
members[child.index] = 2;
|
|
66
|
+
clusterList.push(members);
|
|
69
67
|
}
|
|
70
68
|
}
|
|
71
69
|
else {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"splitSpinSystem.js","sourceRoot":"","sources":["../../../src/signals/simulation/splitSpinSystem.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,KAAK,EAAE,MAAM,WAAW,CAAC;AAElC,OAAO,EAAE,MAAM,EAAE,MAAM,WAAW,CAAC;AAenC,MAAM,UAAU,eAAe,CAC7B,UAAsB,EACtB,UAAkC,EAAE;IAEpC,IAAI,EAAE,cAAc,EAAE,iBAAiB,EAAE,YAAY,EAAE,GAAG,UAAU,CAAC;IACrE,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,cAAc,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IACtD,IAAI,KAAK,GAAG,cAAc,CAAC,cAAc,EAAE,iBAAiB,EAAE,SAAS,CAAC,CAAC;IACzE,IAAI,YAAY,GAAG,KAAK,CAAC,KAAK,EAAE,EAAE,MAAM,EAAE,QAAQ,EAAE,gBAAgB,EAAE,IAAI,EAAE,CAAC,CAAC;IAC9E,IAAI,WAAW,GAAsB,EAAE,CAAC;IACxC,IAAI,MAAM,GAAG,cAAc,CAAC,MAAM,CAAC;IACnC,YAAY,CAAC,YAAY,EAAE,WAAW,EAAE;QACtC,cAAc;QACd,KAAK,EAAE,KAAK;QACZ,MAAM;QACN,YAAY;KACb,CAAC,CAAC;IACH,IAAI,cAAc,GAAG,aAAa,CAAC,WAAW,EAAE,cAAc,CAAC,CAAC;IAChE,IAAI,SAAS,GAAG,cAAc,CAAC,MAAM,CAAC;IACtC,IAAI,QAAQ,GAAG,IAAI,KAAK,CAAC,SAAS,CAAC,CAAC;IACpC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,EAAE,CAAC,EAAE,EAAE;QAClC,QAAQ,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;YAC/B,IAAI,OAAO,GAAG,cAAc,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YACnC,IAAI,OAAO,KAAK,CAAC;gBAAE,SAAS;YAC5B,QAAQ,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,OAAO,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC9C;KACF;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AASD,SAAS,YAAY,CACnB,OAAgB,EAChB,WAA8B,EAC9B,OAA4B;IAE5B,IAAI,EAAE,cAAc,EAAE,KAAK,EAAE,MAAM,EAAE,YAAY,EAAE,GAAG,OAAO,CAAC;IAC9D,IAAI,CAAC,KAAK,IAAI,OAAO,CAAC,IAAI,IAAI,cAAc,EAAE;QAC5C,WAAW,CAAC,IAAI,CAAC,UAAU,CAAC,OAAO,CAAC,OAAO,EAAE,EAAE,MAAM,CAAC,CAAC,CAAC;KACzD;SAAM;QACL,KAAK,IAAI,KAAK,IAAI,OAAO,CAAC,QAAQ,EAAE;YAClC,IAAI,KAAK,CAAC,IAAI,IAAI,cAAc,EAAE;gBAChC,IAAI,OAAO,GAAG,UAAU,CAAC,KAAK,CAAC,OAAO,EAAE,EAAE,MAAM,CAAC,CAAC;gBAClD,2EAA2E;gBAC3E,IAAI,KAAK,GAAG,CAAC,CAAC;gBACd,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;oBAC/B,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;wBACpB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;4BAC/B,IAAI,YAAY,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;gCACpD,OAAO,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gCAChB,KAAK,EAAE,CAAC;6BACT;yBACF;wBACD,KAAK,EAAE,CAAC;qBACT;iBACF;gBACD,IAAI,KAAK,IAAI,cAAc,EAAE;oBAC3B,WAAW,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;iBAC3B;qBAAM
|
|
1
|
+
{"version":3,"file":"splitSpinSystem.js","sourceRoot":"","sources":["../../../src/signals/simulation/splitSpinSystem.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,KAAK,EAAE,MAAM,WAAW,CAAC;AAElC,OAAO,EAAE,MAAM,EAAE,MAAM,WAAW,CAAC;AAenC,MAAM,UAAU,eAAe,CAC7B,UAAsB,EACtB,UAAkC,EAAE;IAEpC,IAAI,EAAE,cAAc,EAAE,iBAAiB,EAAE,YAAY,EAAE,GAAG,UAAU,CAAC;IACrE,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,cAAc,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IACtD,IAAI,KAAK,GAAG,cAAc,CAAC,cAAc,EAAE,iBAAiB,EAAE,SAAS,CAAC,CAAC;IACzE,IAAI,YAAY,GAAG,KAAK,CAAC,KAAK,EAAE,EAAE,MAAM,EAAE,QAAQ,EAAE,gBAAgB,EAAE,IAAI,EAAE,CAAC,CAAC;IAC9E,IAAI,WAAW,GAAsB,EAAE,CAAC;IACxC,IAAI,MAAM,GAAG,cAAc,CAAC,MAAM,CAAC;IACnC,YAAY,CAAC,YAAY,EAAE,WAAW,EAAE;QACtC,cAAc;QACd,KAAK,EAAE,KAAK;QACZ,MAAM;QACN,YAAY;KACb,CAAC,CAAC;IACH,IAAI,cAAc,GAAG,aAAa,CAAC,WAAW,EAAE,cAAc,CAAC,CAAC;IAChE,IAAI,SAAS,GAAG,cAAc,CAAC,MAAM,CAAC;IACtC,IAAI,QAAQ,GAAG,IAAI,KAAK,CAAC,SAAS,CAAC,CAAC;IACpC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,EAAE,CAAC,EAAE,EAAE;QAClC,QAAQ,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;YAC/B,IAAI,OAAO,GAAG,cAAc,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YACnC,IAAI,OAAO,KAAK,CAAC;gBAAE,SAAS;YAC5B,QAAQ,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,OAAO,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC9C;KACF;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AASD,SAAS,YAAY,CACnB,OAAgB,EAChB,WAA8B,EAC9B,OAA4B;IAE5B,IAAI,EAAE,cAAc,EAAE,KAAK,EAAE,MAAM,EAAE,YAAY,EAAE,GAAG,OAAO,CAAC;IAC9D,IAAI,CAAC,KAAK,IAAI,OAAO,CAAC,IAAI,IAAI,cAAc,EAAE;QAC5C,WAAW,CAAC,IAAI,CAAC,UAAU,CAAC,OAAO,CAAC,OAAO,EAAE,EAAE,MAAM,CAAC,CAAC,CAAC;KACzD;SAAM;QACL,KAAK,IAAI,KAAK,IAAI,OAAO,CAAC,QAAQ,EAAE;YAClC,IAAI,KAAK,CAAC,IAAI,IAAI,cAAc,EAAE;gBAChC,IAAI,OAAO,GAAG,UAAU,CAAC,KAAK,CAAC,OAAO,EAAE,EAAE,MAAM,CAAC,CAAC;gBAClD,2EAA2E;gBAC3E,IAAI,KAAK,GAAG,CAAC,CAAC;gBACd,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;oBAC/B,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;wBACpB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;4BAC/B,IAAI,YAAY,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;gCACpD,OAAO,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gCAChB,KAAK,EAAE,CAAC;6BACT;yBACF;wBACD,KAAK,EAAE,CAAC;qBACT;iBACF;gBACD,IAAI,KAAK,IAAI,cAAc,EAAE;oBAC3B,WAAW,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;iBAC3B;qBAAM,IAAI,KAAK,CAAC,KAAK,GAAG,CAAC,EAAE;oBAC1B,YAAY,CAAC,KAAK,EAAE,WAAW,EAAE;wBAC/B,cAAc;wBACd,KAAK,EAAE,IAAI;wBACX,MAAM;wBACN,YAAY;qBACb,CAAC,CAAC;iBACJ;qBAAM;oBACL,iGAAiG;oBACjG,OAAO,CAAC,KAAK,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC;oBACzB,WAAW,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;iBAC3B;aACF;iBAAM;gBACL,YAAY,CAAC,KAAK,EAAE,WAAW,EAAE;oBAC/B,cAAc;oBACd,KAAK,EAAE,KAAK;oBACZ,MAAM;oBACN,YAAY;iBACb,CAAC,CAAC;aACJ;SACF;KACF;AACH,CAAC;AAED,SAAS,cAAc,CACrB,cAAwB,EACxB,iBAAyB,EACzB,SAAiB;IAEjB,IAAI,KAAK,GAAG,iBAAiB,CAAC,IAAI,CAAC;IACnC,IAAI,QAAQ,GAAG,iBAAiB,CAAC,OAAO,CAAC;IACzC,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,KAAK,EAAE,KAAK,CAAC,CAAC;IACvC,2GAA2G;IAC3G,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,EAAE,CAAC,EAAE,EAAE;QAC9B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,IAAI,OAAO,GAAG,iBAAiB,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;YAC1C,IAAI,cAAc,CAAC,CAAC,CAAC,GAAG,cAAc,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;gBAC/C,IAAI,KAAK,GACP,CAAC;oBACD,IAAI,CAAC,GAAG,CACN,OAAO,GAAG,CAAC,CAAC,cAAc,CAAC,CAAC,CAAC,GAAG,cAAc,CAAC,CAAC,CAAC,CAAC,GAAG,SAAS,CAAC,CAChE,CAAC;gBACJ,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,CAAC,CAAC;gBACvB,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,CAAC,CAAC;aACxB;iBAAM,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,IAAI,OAAO,KAAK,CAAC,CAAC,EAAE;gBACtC,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;gBACnB,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;aACpB;SACF;KACF;IACD,OAAO,KAAK,CAAC,SAAS,EAAE,CAAC;AAC3B,CAAC;AAED,SAAS,aAAa,CAAC,IAAuB,EAAE,cAAsB;IACpE,KAAK,IAAI,CAAC,GAAG,IAAI,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QACzC,IAAI,QAAQ,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC;QACvB,IAAI,SAAS,GAAG,QAAQ,CAAC,MAAM,CAAC;QAChC,IAAI,KAAK,GAAG,CAAC,CAAC;QAEd,kCAAkC;QAClC,OAAO,KAAK,GAAG,SAAS,IAAI,QAAQ,CAAC,KAAK,EAAE,CAAC,KAAK,CAAC,CAAC;YAAC,CAAC;QACtD,IAAI,KAAK,IAAI,SAAS;YAAE,SAAS;QAEjC,KAAK,IAAI,CAAC,GAAG,IAAI,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;YAC7C,IAAI,QAAQ,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC;YACvB,gCAAgC;YAChC,IAAI,KAAK,GAAG,CAAC,CAAC;YACd,IAAI,MAAM,GAAG,CAAC,CAAC;YACf,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,SAAS,EAAE,KAAK,EAAE,EAAE;gBAC9C,IAAI,QAAQ,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC;oBAAE,MAAM,EAAE,CAAC;gBACvD,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC;oBAAE,KAAK,EAAE,CAAC;aAC7D;YAED,IAAI,MAAM,GAAG,CAAC,IAAI,KAAK,IAAI,cAAc,EAAE;gBACzC,qCAAqC;gBACrC,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,SAAS,EAAE,KAAK,EAAE,EAAE;oBAC9C,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,EAAE;wBACzB,QAAQ,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC;qBACrB;yBAAM,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,EAAE;wBAC1D,QAAQ,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,CAAC;qBACtB;iBACF;gBACD,IAAI,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;aACnB;SACF;KACF;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AAED,SAAS,UAAU,CAAC,OAAiB,EAAE,MAAc;IACnD,IAAI,OAAO,GAAG,IAAI,UAAU,CAAC,MAAM,CAAC,CAAC;IACrC,KAAK,IAAI,CAAC,IAAI,OAAO,EAAE;QACrB,OAAO,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;KAChB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
|
|
@@ -1,13 +1,13 @@
|
|
|
1
1
|
import { couplingValues } from '../constants/couplingValues';
|
|
2
|
-
export function rangeFromSignal(signal, options
|
|
2
|
+
export function rangeFromSignal(signal, options) {
|
|
3
3
|
const { nucleus = '1h', frequency = 400 } = options;
|
|
4
4
|
const { tolerance = getTolerance(nucleus) / frequency } = options;
|
|
5
|
-
let halfWidth =
|
|
6
|
-
|
|
7
|
-
|
|
8
|
-
|
|
9
|
-
|
|
10
|
-
|
|
5
|
+
let halfWidth = 0;
|
|
6
|
+
for (const js of signal.js || []) {
|
|
7
|
+
const { coupling, multiplicity = 'd' } = js;
|
|
8
|
+
halfWidth += (couplingValues[multiplicity] * coupling) / frequency;
|
|
9
|
+
}
|
|
10
|
+
halfWidth = tolerance + halfWidth / 2;
|
|
11
11
|
return {
|
|
12
12
|
from: signal.delta - halfWidth,
|
|
13
13
|
to: signal.delta + halfWidth,
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"rangeFromSignal.js","sourceRoot":"","sources":["../../src/utilities/rangeFromSignal.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,cAAc,EAAE,MAAM,6BAA6B,CAAC;
|
|
1
|
+
{"version":3,"file":"rangeFromSignal.js","sourceRoot":"","sources":["../../src/utilities/rangeFromSignal.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,cAAc,EAAE,MAAM,6BAA6B,CAAC;AAoB7D,MAAM,UAAU,eAAe,CAC7B,MAAmB,EACnB,OAA+B;IAE/B,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,EAAE,SAAS,GAAG,YAAY,CAAC,OAAO,CAAC,GAAG,SAAS,EAAE,GAAG,OAAO,CAAC;IAElE,IAAI,SAAS,GAAG,CAAC,CAAC;IAClB,KAAK,MAAM,EAAE,IAAI,MAAM,CAAC,EAAE,IAAI,EAAE,EAAE;QAChC,MAAM,EAAE,QAAQ,EAAE,YAAY,GAAG,GAAG,EAAE,GAAG,EAAE,CAAC;QAC5C,SAAS,IAAI,CAAC,cAAc,CAAC,YAAY,CAAC,GAAG,QAAQ,CAAC,GAAG,SAAS,CAAC;KACpE;IAED,SAAS,GAAG,SAAS,GAAG,SAAS,GAAG,CAAC,CAAC;IACtC,OAAO;QACL,IAAI,EAAE,MAAM,CAAC,KAAK,GAAG,SAAS;QAC9B,EAAE,EAAE,MAAM,CAAC,KAAK,GAAG,SAAS;KAC7B,CAAC;AACJ,CAAC;AAED,SAAS,YAAY,CAAC,OAAe;IACnC,QAAQ,OAAO,CAAC,iBAAiB,EAAE,EAAE;QACnC,KAAK,IAAI;YACP,OAAO,GAAG,CAAC;QACb,KAAK,KAAK;YACR,OAAO,CAAC,CAAC;QACX;YACE,OAAO,CAAC,CAAC;KACZ;AACH,CAAC"}
|
|
@@ -34,13 +34,10 @@ export function resurrectRange(part, options = {}) {
|
|
|
34
34
|
signal.multiplicity = multiplicity;
|
|
35
35
|
}
|
|
36
36
|
}
|
|
37
|
-
else {
|
|
38
|
-
//
|
|
39
|
-
|
|
40
|
-
|
|
41
|
-
signal.delta = from;
|
|
42
|
-
signal.multiplicity = multiplicity;
|
|
43
|
-
}
|
|
37
|
+
else if (!isARange) {
|
|
38
|
+
// a complex signal
|
|
39
|
+
signal.delta = from;
|
|
40
|
+
signal.multiplicity = multiplicity;
|
|
44
41
|
}
|
|
45
42
|
}
|
|
46
43
|
const jCouplings = insideParts
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"resurrectRange.js","sourceRoot":"","sources":["../../src/utilities/resurrectRange.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AACpD,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AACtD,OAAO,EAAE,aAAa,EAAE,MAAM,iBAAiB,CAAC;AAEhD,MAAM,UAAU,cAAc,CAAC,IAAY,EAAE,UAAe,EAAE;IAC5D,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,KAAK,GAAG,gBAAgB,CAAC,IAAI,CAAC,CAAC;IACrC,IAAI,CAAC,KAAK,CAAC,MAAM;QAAE,OAAO;IAE1B,MAAM,WAAW,GAAG,2CAA2C,CAAC,IAAI,CAClE,KAAK,CAAC,MAAM,CACb,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,CAAC,MAAM;QAAE,OAAO;IAEhD,MAAM,QAAQ,GAAG,WAAW,CAAC,MAAM,CAAC,EAAE,KAAK,EAAE,CAAC;IAE9C,MAAM,IAAI,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;IAC7C,MAAM,EAAE,GAAG,QAAQ,CAAC,CAAC,CAAC,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;IAC3D,MAAM,WAAW,GAAG,KAAK,CAAC,MAAM,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IAChD,IAAI,MAAM,GAAgB,EAAE,KAAK,EAAE,GAAG,EAAE,EAAE,EAAE,EAAE,EAAE,CAAC;IACjD,IAAI,KAAK,GAAa,EAAE,IAAI,EAAE,EAAE,EAAE,OAAO,EAAE,CAAC,MAAM,CAAC,EAAE,CAAC;IAEtD,MAAM,gBAAgB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACxD,IAAI,CAAC,KAAK,CAAC,WAAW,CAAC,CACxB,CAAC;IACF,IAAI,gBAAgB,CAAC,MAAM,KAAK,CAAC,EAAE;QACjC,KAAK,CAAC,WAAW,GAAG,MAAM,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,EAAE,EAAE,CAAC,CAAC,CAAC;KAClE;IAED,MAAM,iBAAiB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACzD,IAAI,CAAC,KAAK,CAAC,aAAa,CAAC,CAC1B,CAAC;IACF,IAAI,iBAAiB,CAAC,MAAM,KAAK,CAAC,EAAE;QAClC,MAAM,YAAY,GAAG,iBAAiB,CAAC,CAAC,CAAC,CAAC;QAC1C,IAAI,YAAY,KAAK,GAAG,EAAE;YACxB,IAAI,QAAQ,EAAE;gBACZ,eAAe;gBACf,MAAM,CAAC,KAAK,GAAG,CAAC,IAAI,GAAG,EAAE,CAAC,GAAG,CAAC,CAAC;gBAC/B,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;aACpC;iBAAM;gBACL,mBAAmB;gBACnB,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC;gBACpB,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;aACpC;SACF;aAAM
|
|
1
|
+
{"version":3,"file":"resurrectRange.js","sourceRoot":"","sources":["../../src/utilities/resurrectRange.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AACpD,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AACtD,OAAO,EAAE,aAAa,EAAE,MAAM,iBAAiB,CAAC;AAEhD,MAAM,UAAU,cAAc,CAAC,IAAY,EAAE,UAAe,EAAE;IAC5D,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,KAAK,GAAG,gBAAgB,CAAC,IAAI,CAAC,CAAC;IACrC,IAAI,CAAC,KAAK,CAAC,MAAM;QAAE,OAAO;IAE1B,MAAM,WAAW,GAAG,2CAA2C,CAAC,IAAI,CAClE,KAAK,CAAC,MAAM,CACb,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,CAAC,MAAM;QAAE,OAAO;IAEhD,MAAM,QAAQ,GAAG,WAAW,CAAC,MAAM,CAAC,EAAE,KAAK,EAAE,CAAC;IAE9C,MAAM,IAAI,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;IAC7C,MAAM,EAAE,GAAG,QAAQ,CAAC,CAAC,CAAC,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;IAC3D,MAAM,WAAW,GAAG,KAAK,CAAC,MAAM,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IAChD,IAAI,MAAM,GAAgB,EAAE,KAAK,EAAE,GAAG,EAAE,EAAE,EAAE,EAAE,EAAE,CAAC;IACjD,IAAI,KAAK,GAAa,EAAE,IAAI,EAAE,EAAE,EAAE,OAAO,EAAE,CAAC,MAAM,CAAC,EAAE,CAAC;IAEtD,MAAM,gBAAgB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACxD,IAAI,CAAC,KAAK,CAAC,WAAW,CAAC,CACxB,CAAC;IACF,IAAI,gBAAgB,CAAC,MAAM,KAAK,CAAC,EAAE;QACjC,KAAK,CAAC,WAAW,GAAG,MAAM,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,EAAE,EAAE,CAAC,CAAC,CAAC;KAClE;IAED,MAAM,iBAAiB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACzD,IAAI,CAAC,KAAK,CAAC,aAAa,CAAC,CAC1B,CAAC;IACF,IAAI,iBAAiB,CAAC,MAAM,KAAK,CAAC,EAAE;QAClC,MAAM,YAAY,GAAG,iBAAiB,CAAC,CAAC,CAAC,CAAC;QAC1C,IAAI,YAAY,KAAK,GAAG,EAAE;YACxB,IAAI,QAAQ,EAAE;gBACZ,eAAe;gBACf,MAAM,CAAC,KAAK,GAAG,CAAC,IAAI,GAAG,EAAE,CAAC,GAAG,CAAC,CAAC;gBAC/B,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;aACpC;iBAAM;gBACL,mBAAmB;gBACnB,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC;gBACpB,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;aACpC;SACF;aAAM,IAAI,CAAC,QAAQ,EAAE;YACpB,mBAAmB;YACnB,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC;YACpB,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;SACpC;KACF;IAED,MAAM,UAAU,GAAG,WAAW;SAC3B,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,kBAAkB,CAAC,CAAC;SACrD,GAAG,CAAC,CAAC,SAAiB,EAAE,EAAE,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,UAAU,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC;IAEzE,MAAM,cAAc,GAAG,aAAa,CAAC,MAAM,CAAC,YAAY,IAAI,EAAE,CAAC,CAAC;IAChE,IAAI,cAAc,CAAC,MAAM,KAAK,UAAU,CAAC,MAAM,EAAE;QAC/C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC9C,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;gBACd,MAAM,IAAI,KAAK,CAAC,mBAAmB,CAAC,CAAC;aACtC;YACD,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,UAAU,CAAC,CAAC,CAAC;gBACvB,YAAY,EAAE,cAAc,CAAC,CAAC,CAAC;aAChC,CAAC,CAAC;SACJ;KACF;IAED,IAAI,KAAK,CAAC,IAAI,KAAK,KAAK,CAAC,EAAE,EAAE;QAC3B,KAAK,GAAG,EAAE,GAAG,KAAK,EAAE,GAAG,eAAe,CAAC,MAAM,EAAE,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,CAAC;KAC1E;IAED,OAAO,KAAK,CAAC;AACf,CAAC"}
|
|
@@ -0,0 +1,34 @@
|
|
|
1
|
+
export function formatZones(signals) {
|
|
2
|
+
let zones = [];
|
|
3
|
+
for (const signal of signals) {
|
|
4
|
+
let minMax1 = [Number.MAX_VALUE, 0];
|
|
5
|
+
let minMax2 = [Number.MAX_VALUE, 0];
|
|
6
|
+
for (const peak of signal.peaks || []) {
|
|
7
|
+
if (peak.minX < minMax1[0]) {
|
|
8
|
+
minMax1[0] = peak.minX;
|
|
9
|
+
}
|
|
10
|
+
if (peak.maxX > minMax1[1]) {
|
|
11
|
+
minMax1[1] = peak.maxX;
|
|
12
|
+
}
|
|
13
|
+
if (peak.minY < minMax2[0]) {
|
|
14
|
+
minMax2[0] = peak.minY;
|
|
15
|
+
}
|
|
16
|
+
if (peak.maxY > minMax2[1]) {
|
|
17
|
+
minMax2[1] = peak.maxY;
|
|
18
|
+
}
|
|
19
|
+
}
|
|
20
|
+
zones.push({
|
|
21
|
+
x: {
|
|
22
|
+
from: minMax1[0],
|
|
23
|
+
to: minMax1[1],
|
|
24
|
+
},
|
|
25
|
+
y: {
|
|
26
|
+
from: minMax2[0],
|
|
27
|
+
to: minMax2[1],
|
|
28
|
+
},
|
|
29
|
+
signals: [signal],
|
|
30
|
+
});
|
|
31
|
+
}
|
|
32
|
+
return zones;
|
|
33
|
+
}
|
|
34
|
+
//# sourceMappingURL=formatZone.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"formatZone.js","sourceRoot":"","sources":["../../../src/xyz/util/formatZone.ts"],"names":[],"mappings":"AAGA,MAAM,UAAU,WAAW,CAAC,OAAsB;IAChD,IAAI,KAAK,GAAc,EAAE,CAAC;IAC1B,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACpC,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACpC,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,KAAK,IAAI,EAAE,EAAE;YACrC,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;SACF;QACD,KAAK,CAAC,IAAI,CAAC;YACT,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,OAAO,EAAE,CAAC,MAAM,CAAC;SAClB,CAAC,CAAC;KACJ;IACD,OAAO,KAAK,CAAC;AACf,CAAC"}
|
|
@@ -5,6 +5,7 @@ import simpleClustering from 'ml-simple-clustering';
|
|
|
5
5
|
import { determineRealTop } from '../peaks/util/determineRealTop';
|
|
6
6
|
import { getKernel } from '../peaks/util/getKernel';
|
|
7
7
|
import * as PeakOptimizer from '../peaks/util/peakOptimizer';
|
|
8
|
+
import { formatZones } from './util/formatZone';
|
|
8
9
|
const smallFilter = [
|
|
9
10
|
[0, 0, 1, 2, 2, 2, 1, 0, 0],
|
|
10
11
|
[0, 1, 4, 7, 7, 7, 4, 1, 0],
|
|
@@ -80,39 +81,6 @@ export function xyzAutoZonesPicking(spectraData, options) {
|
|
|
80
81
|
}
|
|
81
82
|
return formatZones(signals);
|
|
82
83
|
}
|
|
83
|
-
function formatZones(signals) {
|
|
84
|
-
let zones = [];
|
|
85
|
-
for (const signal of signals) {
|
|
86
|
-
let minMax1 = [Number.MAX_VALUE, 0];
|
|
87
|
-
let minMax2 = [Number.MAX_VALUE, 0];
|
|
88
|
-
for (const peak of signal.peaks || []) {
|
|
89
|
-
if (peak.minX < minMax1[0]) {
|
|
90
|
-
minMax1[0] = peak.minX;
|
|
91
|
-
}
|
|
92
|
-
if (peak.maxX > minMax1[1]) {
|
|
93
|
-
minMax1[1] = peak.maxX;
|
|
94
|
-
}
|
|
95
|
-
if (peak.minY < minMax2[0]) {
|
|
96
|
-
minMax2[0] = peak.minY;
|
|
97
|
-
}
|
|
98
|
-
if (peak.maxY > minMax2[1]) {
|
|
99
|
-
minMax2[1] = peak.maxY;
|
|
100
|
-
}
|
|
101
|
-
}
|
|
102
|
-
zones.push({
|
|
103
|
-
x: {
|
|
104
|
-
from: minMax1[0],
|
|
105
|
-
to: minMax1[1],
|
|
106
|
-
},
|
|
107
|
-
y: {
|
|
108
|
-
from: minMax2[0],
|
|
109
|
-
to: minMax2[1],
|
|
110
|
-
},
|
|
111
|
-
signals: [signal],
|
|
112
|
-
});
|
|
113
|
-
}
|
|
114
|
-
return zones;
|
|
115
|
-
}
|
|
116
84
|
const createSignals2D = (peaks, options) => {
|
|
117
85
|
let { nCols, nRows, absoluteData, originalData, observedFrequencies, tolerances, nuclei, realTopDetection, minY, maxY, minX, maxX, } = options;
|
|
118
86
|
let [nucleusX, nucleusY] = nuclei;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzAutoZonesPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoZonesPicking.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,MAAM,EAAE,MAAM,WAAW,CAAC;AACnC,OAAO,KAAK,WAAW,MAAM,uBAAuB,CAAC;AACrD,OAAO,KAAK,iBAAiB,MAAM,wBAAwB,CAAC;AAE5D,OAAO,gBAAgB,MAAM,sBAAsB,CAAC;
|
|
1
|
+
{"version":3,"file":"xyzAutoZonesPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoZonesPicking.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,MAAM,EAAE,MAAM,WAAW,CAAC;AACnC,OAAO,KAAK,WAAW,MAAM,uBAAuB,CAAC;AACrD,OAAO,KAAK,iBAAiB,MAAM,wBAAwB,CAAC;AAE5D,OAAO,gBAAgB,MAAM,sBAAsB,CAAC;AAEpD,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AAClE,OAAO,EAAE,SAAS,EAAE,MAAM,yBAAyB,CAAC;AAEpD,OAAO,KAAK,aAAa,MAAM,6BAA6B,CAAC;AAG7D,OAAO,EAAE,WAAW,EAAE,MAAM,mBAAmB,CAAC;AAEhD,MAAM,WAAW,GAAG;IAClB,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;CAC5B,CAAC;AAkEF,MAAM,UAAU,mBAAmB,CACjC,WAAmB,EACnB,OAAmC;IAEnC,IAAI,EACF,SAAS,GAAG,EAAE,EACd,gBAAgB,GAAG,IAAI,EACvB,eAAe,GAAG,GAAG,EACrB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,EACnB,eAAe,GAAG,KAAK,EACvB,KAAK,GAAG,IAAI,EACZ,gBAAgB,GAAG,IAAI,EACvB,UAAU,GAAG,CAAC,EAAE,EAAE,EAAE,CAAC,EACrB,gBAAgB,GAAG,IAAI,EACvB,MAAM,EAAE,aAAa,GACtB,GAAG,OAAO,CAAC;IAEZ,IACE,CAAC,KAAK,CAAC,OAAO,CAAC,mBAAmB,CAAC;QACnC,CAAC,WAAW,CAAC,MAAM,CAAC,mBAAmB,CAAC,EACxC;QACA,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,eAAe,GAAG,eAAe,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,eAAe,CAAC,CAAC;IAExE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACvC,IAAI,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;IAExC,IAAI,YAAY,GAAG,SAAS,EAAE;QAC5B,WAAW,GAAG,OAAO,CAAC,WAAW,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,CAAC,CAAC;QACzD,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;QACnC,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;KACrC;IAED,IAAI,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAC7D,IAAI,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAE7D,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,YAAY,EAAE,WAAW,EAAE,EAAE;QACnE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,WAAW,CAAC,CAAC;QAC1C,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,QAAQ,EAAE,IAAI,EAAE,EAAE;YAC1C,IAAI,KAAK,GAAG,WAAW,GAAG,QAAQ,GAAG,IAAI,CAAC;YAC1C,YAAY,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;YAC/C,YAAY,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,8CAA8C;SACrF;KACF;IAED,MAAM,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC,SAAS,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC,WAAW,CAAC;IAEtE,IAAI,kBAAkB,GAAG,gBAAgB;QACvC,CAAC,CAAC,WAAW,CAAC,GAAG,CAAC,YAAY,EAAE,MAAM,EAAE;YACpC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC;QACJ,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,YAAY,EAAE,MAAM,EAAE;YACvC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;IAEP,IAAI,QAAQ,GAAG,iBAAiB,CAAC,iBAAiB,CAAC,YAAY,EAAE;QAC/D,YAAY;QACZ,YAAY,EAAE,kBAAkB;QAChC,IAAI,EAAE,YAAY;QAClB,IAAI,EAAE,QAAQ;QACd,OAAO,EAAE,eAAe;KACzB,CAAC,CAAC;IAEH,IAAI,KAAK,EAAE;QACT,sEAAsE;QACtE,QAAQ,GAAG,aAAa,CAAC,KAAK,CAAC,QAAQ,EAAE,gBAAgB,CAAC,CAAC;KAC5D;IAED,IAAI,OAAO,GAAG,eAAe,CAAC,QAAQ,EAAE;QACtC,KAAK,EAAE,YAAY;QACnB,KAAK,EAAE,QAAQ;QACf,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,YAAY;QACZ,YAAY;QACZ,UAAU;QACV,MAAM;QACN,mBAAmB;QACnB,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,eAAe,EAAE;QACnB,OAAO,GAAG,aAAa,CAAC,eAAe,CAAC,OAAO,CAAC,CAAC;KAClD;IAED,OAAO,WAAW,CAAC,OAAO,CAAC,CAAC;AAC9B,CAAC;AAsBD,MAAM,eAAe,GAAG,CAAC,KAAe,EAAE,OAA+B,EAAE,EAAE;IAC3E,IAAI,EACF,KAAK,EACL,KAAK,EACL,YAAY,EACZ,YAAY,EACZ,mBAAmB,EACnB,UAAU,EACV,MAAM,EACN,gBAAgB,EAChB,IAAI,EACJ,IAAI,EACJ,IAAI,EACJ,IAAI,GACL,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE,QAAQ,CAAC,GAAG,MAAM,CAAC;IAClC,IAAI,CAAC,UAAU,EAAE,UAAU,CAAC,GAAG,UAAU,CAAC;IAC1C,IAAI,CAAC,iBAAiB,EAAE,iBAAiB,CAAC,GAAG,mBAAmB,CAAC;IAEjE,IAAI,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IACrC,IAAI,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAErC,IAAI,gBAAgB,EAAE;QACpB,KAAK,GAAG,gBAAgB,CAAC,KAAK,EAAE;YAC9B,KAAK;YACL,YAAY;YACZ,YAAY;YACZ,IAAI;YACJ,IAAI;YACJ,IAAI;YACJ,IAAI;SACL,CAAC,CAAC;KACJ;IAED,KAAK,IAAI,CAAC,GAAG,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,IAAI,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;QACxB,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1C,KAAK,CAAC,CAAC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|
|
@@ -1,24 +1,25 @@
|
|
|
1
1
|
import simpleClustering from 'ml-simple-clustering';
|
|
2
2
|
import jAnalyzer from '../peaks/util/jAnalyzer';
|
|
3
|
+
import { formatZones } from './util/formatZone';
|
|
3
4
|
export function xyzJResAnalyzer(signals, options = {}) {
|
|
4
|
-
let { reference = 0, referenceMaxShiftError = 0.08, tolerances = [10, 100], nuclei = ['1H', '1H'], observedFrequencies = [400, 400], jAnalyzer = {
|
|
5
|
+
let { reference = 0, getZones = false, referenceMaxShiftError = 0.08, tolerances = [10, 100], nuclei = ['1H', '1H'], observedFrequencies = [400, 400], jAnalyzer = {
|
|
5
6
|
jAxisKey: { jAxis: 'y', intensity: 'z' },
|
|
6
7
|
}, } = options;
|
|
7
|
-
let temporalSignals = compilePattern(signals, {
|
|
8
|
+
let temporalSignals = compilePattern([...signals], {
|
|
8
9
|
observedFrequencies,
|
|
9
10
|
tolerances,
|
|
10
11
|
nuclei,
|
|
11
12
|
jAnalyzer,
|
|
12
13
|
});
|
|
13
14
|
//check if the signal are symmetric around the reference
|
|
14
|
-
let
|
|
15
|
+
let signals2D = [];
|
|
15
16
|
for (const tempSignal of temporalSignals) {
|
|
16
17
|
let delta = tempSignal.y.delta;
|
|
17
18
|
if (Math.abs(delta - reference) > referenceMaxShiftError)
|
|
18
19
|
continue;
|
|
19
|
-
|
|
20
|
+
signals2D.push(tempSignal);
|
|
20
21
|
}
|
|
21
|
-
return
|
|
22
|
+
return getZones ? formatZones(signals2D) : signals2D;
|
|
22
23
|
}
|
|
23
24
|
function compilePattern(signals, options) {
|
|
24
25
|
let { observedFrequencies, tolerances, nuclei, jAnalyzer: jAnalyzerOptions, } = options;
|
|
@@ -67,9 +68,9 @@ function compilePattern(signals, options) {
|
|
|
67
68
|
}
|
|
68
69
|
if (peaksO.length > 0) {
|
|
69
70
|
peaksO.reverse();
|
|
70
|
-
let
|
|
71
|
-
for (const
|
|
72
|
-
newSignals.push(
|
|
71
|
+
let signals2D = createSignals2D(peaksO, signalOptions);
|
|
72
|
+
for (const signal of signals2D) {
|
|
73
|
+
newSignals.push(signal);
|
|
73
74
|
}
|
|
74
75
|
}
|
|
75
76
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzJResAnalyzer.js","sourceRoot":"","sources":["../../src/xyz/xyzJResAnalyzer.ts"],"names":[],"mappings":"AACA,OAAO,gBAAgB,MAAM,sBAAsB,CAAC;AAGpD,OAAO,SAAS,MAAM,yBAAyB,CAAC;
|
|
1
|
+
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AAC,CAAC;YACb,KAAK,IAAI,KAAK,GAAG,OAAO,CAAC,MAAM,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"}
|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "nmr-processing",
|
|
3
|
-
"version": "8.1
|
|
3
|
+
"version": "8.3.1",
|
|
4
4
|
"description": "Pure functions allowing to process NMR spectra.",
|
|
5
5
|
"main": "./lib/index.js",
|
|
6
6
|
"module": "./lib-esm/index.js",
|
|
@@ -38,21 +38,21 @@
|
|
|
38
38
|
},
|
|
39
39
|
"homepage": "https://github.com/cheminfo/nmr-processing#readme",
|
|
40
40
|
"devDependencies": {
|
|
41
|
-
"@types/jest": "^
|
|
41
|
+
"@types/jest": "^28.1.4",
|
|
42
42
|
"cheminfo-build": "^1.1.11",
|
|
43
|
-
"cheminfo-types": "^1.
|
|
44
|
-
"eslint": "^8.
|
|
45
|
-
"eslint-config-cheminfo-typescript": "^
|
|
46
|
-
"jest": "^28.
|
|
43
|
+
"cheminfo-types": "^1.2.0",
|
|
44
|
+
"eslint": "^8.19.0",
|
|
45
|
+
"eslint-config-cheminfo-typescript": "^11.0.1",
|
|
46
|
+
"jest": "^28.1.2",
|
|
47
47
|
"jest-matcher-deep-close-to": "^3.0.2",
|
|
48
48
|
"md5": "^2.3.0",
|
|
49
49
|
"ml-array-median": "^1.1.6",
|
|
50
50
|
"nmr-xy-testdata": "^0.5.1",
|
|
51
51
|
"openchemlib": "^7.4.3",
|
|
52
|
-
"prettier": "^2.
|
|
52
|
+
"prettier": "^2.7.1",
|
|
53
53
|
"rimraf": "^3.0.2",
|
|
54
|
-
"ts-jest": "^28.0.
|
|
55
|
-
"typescript": "^4.
|
|
54
|
+
"ts-jest": "^28.0.5",
|
|
55
|
+
"typescript": "^4.7.4"
|
|
56
56
|
},
|
|
57
57
|
"dependencies": {
|
|
58
58
|
"binary-search": "^1.3.6",
|
|
@@ -60,23 +60,23 @@
|
|
|
60
60
|
"form-data": "^4.0.0",
|
|
61
61
|
"gyromagnetic-ratio": "^1.0.0",
|
|
62
62
|
"is-any-array": "^2.0.0",
|
|
63
|
-
"linear-sum-assignment": "^1.0.
|
|
63
|
+
"linear-sum-assignment": "^1.0.4",
|
|
64
64
|
"ml-array-mean": "^1.1.6",
|
|
65
65
|
"ml-array-rescale": "^1.3.7",
|
|
66
66
|
"ml-array-sequential-fill": "^1.1.8",
|
|
67
67
|
"ml-array-sum": "^1.1.6",
|
|
68
|
-
"ml-gsd": "^11.2.
|
|
68
|
+
"ml-gsd": "^11.2.1",
|
|
69
69
|
"ml-hclust": "^3.1.0",
|
|
70
70
|
"ml-levenberg-marquardt": "^4.1.0",
|
|
71
|
-
"ml-matrix": "^6.10.
|
|
71
|
+
"ml-matrix": "^6.10.2",
|
|
72
72
|
"ml-matrix-convolution": "^1.0.0",
|
|
73
73
|
"ml-matrix-peaks-finder": "^1.0.0",
|
|
74
74
|
"ml-peak-shape-generator": "^4.1.1",
|
|
75
75
|
"ml-simple-clustering": "^0.1.0",
|
|
76
76
|
"ml-sparse-matrix": "^2.1.0",
|
|
77
|
-
"ml-spectra-processing": "^11.
|
|
77
|
+
"ml-spectra-processing": "^11.7.0",
|
|
78
78
|
"ml-tree-set": "^0.1.1",
|
|
79
|
-
"nmr-correlation": "^2.2
|
|
79
|
+
"nmr-correlation": "^2.3.2",
|
|
80
80
|
"openchemlib-utils": "^1.11.0",
|
|
81
81
|
"spectrum-generator": "^8.0.2"
|
|
82
82
|
}
|
|
@@ -0,0 +1,34 @@
|
|
|
1
|
+
import { DoubleArray } from 'cheminfo-types';
|
|
2
|
+
|
|
3
|
+
import { applyWindow } from './applyWindow';
|
|
4
|
+
import { compose, ShapeOptions } from './compose';
|
|
5
|
+
|
|
6
|
+
export interface DataReIm {
|
|
7
|
+
/** Array of re values */
|
|
8
|
+
re: DoubleArray;
|
|
9
|
+
/** Array of im values */
|
|
10
|
+
im: DoubleArray;
|
|
11
|
+
}
|
|
12
|
+
|
|
13
|
+
interface ApodizationOptions {
|
|
14
|
+
/**
|
|
15
|
+
* number of points at the end of the shape to apply the window function inverted
|
|
16
|
+
* @default 0
|
|
17
|
+
*/
|
|
18
|
+
pointsToShift?: number;
|
|
19
|
+
compose: ShapeOptions;
|
|
20
|
+
}
|
|
21
|
+
export function apodization(data: DataReIm, options: ApodizationOptions) {
|
|
22
|
+
const { compose: composeOptions, pointsToShift } = options;
|
|
23
|
+
const windowData = compose(composeOptions);
|
|
24
|
+
|
|
25
|
+
const applyWindowOptions = {
|
|
26
|
+
windowData,
|
|
27
|
+
pointsToShift,
|
|
28
|
+
};
|
|
29
|
+
|
|
30
|
+
const re = applyWindow(data.re, applyWindowOptions);
|
|
31
|
+
const im = applyWindow(data.im, applyWindowOptions);
|
|
32
|
+
|
|
33
|
+
return { re, im, windowData };
|
|
34
|
+
}
|
|
@@ -0,0 +1,51 @@
|
|
|
1
|
+
import { DoubleArray } from 'cheminfo-types';
|
|
2
|
+
|
|
3
|
+
export interface ApplyWindowOptions {
|
|
4
|
+
/**
|
|
5
|
+
* data of a window function it should be scaled to max = 1 to ensure compatibility with new apodizations.
|
|
6
|
+
*/
|
|
7
|
+
windowData: DoubleArray;
|
|
8
|
+
/**
|
|
9
|
+
* Start Location for Applying Apodize Window
|
|
10
|
+
*/
|
|
11
|
+
start?: number;
|
|
12
|
+
/**
|
|
13
|
+
* length of the window function
|
|
14
|
+
*/
|
|
15
|
+
length?: number;
|
|
16
|
+
/**
|
|
17
|
+
* number of points at the end of the shape to apply the window function inverted
|
|
18
|
+
* @default 0
|
|
19
|
+
*/
|
|
20
|
+
pointsToShift?: number;
|
|
21
|
+
/**
|
|
22
|
+
* output array
|
|
23
|
+
*/
|
|
24
|
+
output?: DoubleArray;
|
|
25
|
+
}
|
|
26
|
+
|
|
27
|
+
/**
|
|
28
|
+
* pure function that applies a window function to the input data.
|
|
29
|
+
*/
|
|
30
|
+
export function applyWindow(data: DoubleArray, options: ApplyWindowOptions) {
|
|
31
|
+
const dataLength = data.length;
|
|
32
|
+
|
|
33
|
+
const {
|
|
34
|
+
windowData,
|
|
35
|
+
start = 0,
|
|
36
|
+
length = dataLength,
|
|
37
|
+
pointsToShift = 0,
|
|
38
|
+
output = new Float64Array(data),
|
|
39
|
+
} = options;
|
|
40
|
+
|
|
41
|
+
const firstEndPoint = Math.min(start + length, dataLength - pointsToShift);
|
|
42
|
+
for (let i = start, j = 0; i < firstEndPoint; i++) {
|
|
43
|
+
output[i] *= windowData[j++];
|
|
44
|
+
}
|
|
45
|
+
|
|
46
|
+
for (let i = dataLength - 1, j = 0; i > dataLength - pointsToShift - 1; i--) {
|
|
47
|
+
output[i] *= windowData[j++];
|
|
48
|
+
}
|
|
49
|
+
|
|
50
|
+
return output;
|
|
51
|
+
}
|
|
@@ -0,0 +1,47 @@
|
|
|
1
|
+
import { applyWindow } from './applyWindow';
|
|
2
|
+
import { getFunction } from './getFunction';
|
|
3
|
+
import type { WindowFunctions } from './shapes/WindowFunctions';
|
|
4
|
+
import { getData } from './utils/getData';
|
|
5
|
+
|
|
6
|
+
interface ShapeToAdd {
|
|
7
|
+
/**
|
|
8
|
+
* Start Location for Applying Apodize Window
|
|
9
|
+
*/
|
|
10
|
+
start?: number;
|
|
11
|
+
/**
|
|
12
|
+
* parameters of the shape plus the kind of shape to identify
|
|
13
|
+
*/
|
|
14
|
+
shape: WindowFunctions;
|
|
15
|
+
}
|
|
16
|
+
|
|
17
|
+
export interface ShapeOptions {
|
|
18
|
+
/**
|
|
19
|
+
* length of the window shape
|
|
20
|
+
*/
|
|
21
|
+
length: number;
|
|
22
|
+
|
|
23
|
+
/**
|
|
24
|
+
* parameters of the shape plus the kind of shape to identify
|
|
25
|
+
*/
|
|
26
|
+
shapes?: ShapeToAdd[];
|
|
27
|
+
}
|
|
28
|
+
|
|
29
|
+
export function compose(shapeOptions: ShapeOptions) {
|
|
30
|
+
const { length: dataLength, shapes = [] } = shapeOptions;
|
|
31
|
+
let data = new Float64Array(dataLength).fill(1);
|
|
32
|
+
shapes.forEach((options) => {
|
|
33
|
+
const { shape, start = 0 } = options;
|
|
34
|
+
const { options: shapeOptions } = shape;
|
|
35
|
+
const length =
|
|
36
|
+
'length' in shapeOptions ? shapeOptions.length : dataLength - start;
|
|
37
|
+
|
|
38
|
+
const windowData = getData(getFunction(shape), length);
|
|
39
|
+
applyWindow(data, {
|
|
40
|
+
windowData,
|
|
41
|
+
length,
|
|
42
|
+
start,
|
|
43
|
+
output: data,
|
|
44
|
+
});
|
|
45
|
+
});
|
|
46
|
+
return data;
|
|
47
|
+
}
|
|
@@ -0,0 +1,15 @@
|
|
|
1
|
+
import type { WindowFunctions } from './shapes/WindowFunctions';
|
|
2
|
+
import { exponential } from './shapes/exponential';
|
|
3
|
+
import { lorentzToGauss } from './shapes/lorentzToGauss';
|
|
4
|
+
|
|
5
|
+
export function getFunction(shape: WindowFunctions) {
|
|
6
|
+
const { kind, options } = shape;
|
|
7
|
+
switch (kind) {
|
|
8
|
+
case 'exponential':
|
|
9
|
+
return exponential(options);
|
|
10
|
+
case 'lorentzToGauss':
|
|
11
|
+
return lorentzToGauss(options);
|
|
12
|
+
default:
|
|
13
|
+
throw Error(`Unknown distribution ${kind as string}`);
|
|
14
|
+
}
|
|
15
|
+
}
|
|
@@ -0,0 +1,14 @@
|
|
|
1
|
+
import type { ExponentialOptions } from './exponential';
|
|
2
|
+
import type { LorentzToGaussOptions } from './lorentzToGauss';
|
|
3
|
+
|
|
4
|
+
interface Exponential {
|
|
5
|
+
kind: 'exponential';
|
|
6
|
+
options: ExponentialOptions;
|
|
7
|
+
}
|
|
8
|
+
|
|
9
|
+
interface LorentToGauss {
|
|
10
|
+
kind: 'lorentzToGauss';
|
|
11
|
+
options: LorentzToGaussOptions;
|
|
12
|
+
}
|
|
13
|
+
|
|
14
|
+
export type WindowFunctions = Exponential | LorentToGauss;
|
|
@@ -0,0 +1,16 @@
|
|
|
1
|
+
export interface ExponentialOptions {
|
|
2
|
+
/**
|
|
3
|
+
* line broadening value in Hz, a negative value will invert the shape
|
|
4
|
+
*/
|
|
5
|
+
lb: number;
|
|
6
|
+
/**
|
|
7
|
+
* increment value in time or the independent value
|
|
8
|
+
*/
|
|
9
|
+
dw: number;
|
|
10
|
+
}
|
|
11
|
+
|
|
12
|
+
export function exponential(options: ExponentialOptions) {
|
|
13
|
+
const { lb, dw } = options;
|
|
14
|
+
const coefExp = -lb * Math.PI * dw;
|
|
15
|
+
return (i: number) => Math.exp(coefExp * i);
|
|
16
|
+
}
|