nmr-processing 6.0.3 → 6.0.7
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/lib/peaks/peaksToRanges.js +2 -1
- package/lib/peaks/peaksToRanges.js.map +1 -1
- package/lib/peaks/util/determineRealTop.js +2 -5
- package/lib/peaks/util/determineRealTop.js.map +1 -1
- package/lib/peaks/util/joinRanges.js +5 -5
- package/lib/peaks/util/joinRanges.js.map +1 -1
- package/lib/signals/signals2DToZ.js +1 -1
- package/lib/xy/xyAutoPeaksPicking.js +2 -0
- package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib-esm/peaks/peaksToRanges.js +2 -1
- package/lib-esm/peaks/peaksToRanges.js.map +1 -1
- package/lib-esm/peaks/util/determineRealTop.js +2 -2
- package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
- package/lib-esm/peaks/util/joinRanges.js +5 -5
- package/lib-esm/peaks/util/joinRanges.js.map +1 -1
- package/lib-esm/signals/signals2DToZ.js +1 -1
- package/lib-esm/xy/xyAutoPeaksPicking.js +2 -0
- package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
- package/package.json +6 -6
- package/src/peaks/peaksToRanges.ts +2 -1
- package/src/peaks/util/determineRealTop.ts +2 -2
- package/src/peaks/util/joinRanges.ts +8 -5
- package/src/signals/signals2DToZ.ts +1 -1
- package/src/xy/xyAutoPeaksPicking.ts +1 -0
- package/src/ml-levenberg-marquardt.d.ts +0 -13
- package/src/ml-spectra-processing.d.ts +0 -57
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@@ -53,6 +53,8 @@ function peaksToRanges(data, peakList, options = {}) {
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frequency,
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nucleus,
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};
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56
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+
if (peakList.length === 0)
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57
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return [];
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if (data.x[0] > data.x[1]) {
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57
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data.x = data.x.reverse();
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58
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data.y = data.y.reverse();
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@@ -163,7 +165,6 @@ function peaksToRanges(data, peakList, options = {}) {
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163
165
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}
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if (joinOverlapRanges)
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165
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ranges = (0, joinRanges_1.joinRanges)(ranges);
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166
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-
// return new Ranges(ranges);
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167
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return ranges;
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}
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exports.peaksToRanges = peaksToRanges;
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@@ -1 +1 @@
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1
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-
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+
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@@ -1,10 +1,7 @@
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1
1
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"use strict";
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2
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-
var __importDefault = (this && this.__importDefault) || function (mod) {
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3
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-
return (mod && mod.__esModule) ? mod : { "default": mod };
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4
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-
};
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5
2
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Object.defineProperty(exports, "__esModule", { value: true });
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6
3
|
exports.determineRealTop = void 0;
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7
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-
const ml_levenberg_marquardt_1 =
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4
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+
const ml_levenberg_marquardt_1 = require("ml-levenberg-marquardt");
|
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8
5
|
const ml_peak_shape_generator_1 = require("ml-peak-shape-generator");
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9
6
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const direction8X = [-1, -1, -1, 0, 0, 1, 1, 1];
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10
7
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const direction8Y = [-1, 0, 1, -1, 1, -1, 0, 1];
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@@ -96,7 +93,7 @@ function fitGaussian(data, options) {
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96
93
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let initialValues = [newCol, newRow, z[newCol + newRow * 3], 0.2, 0.2];
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97
94
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let gradientDifference = [1e-4, 1e-4, 1e-3, 1e-3, 1e-3];
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98
95
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let func = paramGaussian2D(intervalX, intervalY, 3);
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99
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-
let pFit = (0, ml_levenberg_marquardt_1.
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96
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+
let pFit = (0, ml_levenberg_marquardt_1.levenbergMarquardt)({ x: xAxis, y: z }, func, {
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100
97
|
damping: 1.5,
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101
98
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maxIterations: 100,
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102
99
|
errorTolerance: 1e-8,
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"determineRealTop.js","sourceRoot":"","sources":["../../../src/peaks/util/determineRealTop.ts"],"names":[],"mappings":"
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1
|
+
{"version":3,"file":"determineRealTop.js","sourceRoot":"","sources":["../../../src/peaks/util/determineRealTop.ts"],"names":[],"mappings":";;;AAAA,mEAA4D;AAE5D,qEAAqD;AAErD,MAAM,WAAW,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAChD,MAAM,WAAW,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAChD,MAAM,YAAY,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAC7E,MAAM,YAAY,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAI7E,SAAgB,gBAAgB,CAAC,KAAe,EAAE,OAAY;IAC5D,IAAI,EAAE,KAAK,EAAE,YAAY,EAAE,YAAY,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,OAAO,CAAC;IAC5E,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACrC,IAAI,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;QACpC,IAAI,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;QAEpC,IAAI,YAAY,GAAG,MAAM,GAAG,MAAM,GAAG,KAAK,CAAC;QAC3C,IAAI,EAAE,KAAK,EAAE,KAAK,EAAE,GAAG,YAAY,CAAC,YAAY,EAAE;YAChD,MAAM;YACN,MAAM;YACN,KAAK;YACL,KAAK,EAAE,CAAC;SACT,CAAC,CAAC;QACH,YAAY,GAAG,KAAK;YAClB,CAAC,CAAC,KAAK;YACP,CAAC,CAAC,YAAY,CAAC,YAAY,EAAE;gBACzB,MAAM;gBACN,MAAM;gBACN,KAAK;gBACL,KAAK,EAAE,CAAC;aACT,CAAC,CAAC,KAAK,CAAC;QAEb,IAAI,kBAAkB,GAAG,WAAW,CAAC,YAAY,EAAE;YACjD,KAAK;YACL,KAAK,EAAE,YAAY;YACnB,IAAI;YACJ,IAAI;YACJ,IAAI;YACJ,IAAI;SACL,CAAC,CAAC;QAEH,KAAK,CAAC,CAAC,CAAC,GAAG,MAAM,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,EAAE,kBAAkB,CAAC,CAAC;KACxD;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAlCD,4CAkCC;AAED,SAAS,YAAY,CACnB,IAAU,EACV,OAAyE;IAEzE,IAAI,EAAE,MAAM,EAAE,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC/C,IAAI,YAAY,GAAG,MAAM,GAAG,MAAM,GAAG,KAAK,CAAC;IAC3C,IAAI,CAAC,UAAU,EAAE,UAAU,CAAC,GAC1B,KAAK,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,YAAY,EAAE,YAAY,CAAC,CAAC,CAAC,CAAC,CAAC,WAAW,EAAE,WAAW,CAAC,CAAC;IAExE,IAAI,KAAK,GAAG,KAAK,CAAC;IAClB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,UAAU,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC1C,IAAI,CAAC,GAAG,MAAM,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC;QAC/B,IAAI,CAAC,GAAG,MAAM,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC;QAC/B,IAAI,IAAI,CAAC,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC,IAAI,IAAI,CAAC,YAAY,CAAC,EAAE;YAC7C,KAAK,GAAG,IAAI,CAAC;YACb,IAAI,cAAc,GAAG,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC;YACnC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,WAAW,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBAC3C,IAAI,EAAE,GAAG,CAAC,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;gBAC5B,IAAI,EAAE,GAAG,CAAC,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;gBAC5B,IAAI,IAAI,CAAC,EAAE,GAAG,EAAE,GAAG,KAAK,CAAC,GAAG,IAAI,CAAC,cAAc,CAAC,EAAE;oBAChD,KAAK,GAAG,KAAK,CAAC;oBACd,MAAM;iBACP;aACF;YACD,IAAI,KAAK,EAAE;gBACT,YAAY,GAAG,cAAc,CAAC;aAC/B;SACF;KACF;IAED,OAAO,EAAE,KAAK,EAAE,YAAY,EAAE,KAAK,EAAE,CAAC;AACxC,CAAC;AAED,SAAS,WAAW,CAClB,IAA6B,EAC7B,OAOC;IAED,IAAI,EAAE,KAAK,EAAE,KAAK,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,OAAO,CAAC;IAEvD,IAAI,KAAK,GAAG,IAAI,CAAC,MAAM,GAAG,KAAK,CAAC;IAEhC,IAAI,SAAS,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAC5C,IAAI,SAAS,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAE5C,IAAI,GAAG,GAAG,KAAK,GAAG,KAAK,CAAC;IACxB,IAAI,GAAG,GAAG,CAAC,KAAK,GAAG,GAAG,CAAC,GAAG,KAAK,CAAC;IAEhC,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,MAAM,GAAG,CAAC,CAAC;IAEf,IAAI,GAAG,GAAG,MAAM,CAAC,gBAAgB,CAAC;IAClC,IAAI,CAAC,GAAG,IAAI,KAAK,CAAC,WAAW,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IAC1C,IAAI,KAAK,GAAG,IAAI,KAAK,CAAC,WAAW,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IAC9C,KAAK,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,EAAE,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QACnC,KAAK,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE,KAAK,CAAC,EAAE,CAAC,GAAG,EAAE,EAAE,EAAE;YAC7C,IAAI,KAAK,GAAG,IAAI,CAAC,GAAG,GAAG,CAAC,GAAG,CAAC,GAAG,GAAG,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC;YAC9C,IAAI,GAAG,GAAG,KAAK;gBAAE,GAAG,GAAG,KAAK,CAAC;YAC7B,CAAC,CAAC,MAAM,GAAG,CAAC,GAAG,CAAC,MAAM,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,KAAK,CAAC;SAC1C;KACF;IAED,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE;QAAE,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC;IAE/C,IAAI,SAAS,GAAG,CAAC,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IACpD,IAAI,SAAS,GAAG,CAAC,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,CAAC,EAAE,CAAC,GAAG,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC;IAC7D,IAAI,aAAa,GAAG,CAAC,MAAM,EAAE,MAAM,EAAE,CAAC,CAAC,MAAM,GAAG,MAAM,GAAG,CAAC,CAAC,EAAE,GAAG,EAAE,GAAG,CAAC,CAAC;IACvE,IAAI,kBAAkB,GAAG,CAAC,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACxD,IAAI,IAAI,GAAG,eAAe,CAAC,SAAS,EAAE,SAAS,EAAE,CAAC,CAAC,CAAC;IAEpD,IAAI,IAAI,GAAG,IAAA,2CAAkB,EAAC,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,IAAI,EAAE;QACtD,OAAO,EAAE,GAAG;QACZ,aAAa,EAAE,GAAG;QAClB,cAAc,EAAE,IAAI;QACpB,aAAa;QACb,kBAAkB;QAClB,SAAS;QACT,SAAS;KACV,CAAC,CAAC,eAAe,CAAC;IAEnB,OAAO;QACL,CAAC,EAAE,IAAI,CAAC,CAAC,CAAC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@@ -4,14 +4,14 @@ exports.joinRanges = void 0;
|
|
|
4
4
|
function joinRanges(ranges) {
|
|
5
5
|
ranges.sort((a, b) => a.from - b.from);
|
|
6
6
|
for (let i = 0; i < ranges.length - 1; i++) {
|
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7
|
-
|
|
8
|
-
|
|
9
|
-
|
|
10
|
-
|
|
7
|
+
const currentRange = ranges[i];
|
|
8
|
+
const nextRange = ranges[i + 1];
|
|
9
|
+
if (currentRange.to > nextRange.from) {
|
|
10
|
+
currentRange.to = Math.max(nextRange.to, currentRange.to);
|
|
11
11
|
if (currentRange.signals && nextRange.signals) {
|
|
12
12
|
currentRange.signals = currentRange.signals.concat(nextRange.signals);
|
|
13
13
|
}
|
|
14
|
-
if (currentRange.integration) {
|
|
14
|
+
if (currentRange.integration !== undefined) {
|
|
15
15
|
currentRange.integration += nextRange.integration || 0;
|
|
16
16
|
}
|
|
17
17
|
ranges.splice(i + 1, 1);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"joinRanges.js","sourceRoot":"","sources":["../../../src/peaks/util/joinRanges.ts"],"names":[],"mappings":";;;AAEA,SAAgB,UAAU,CAAC,MAAkB;IAC3C,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC;
|
|
1
|
+
{"version":3,"file":"joinRanges.js","sourceRoot":"","sources":["../../../src/peaks/util/joinRanges.ts"],"names":[],"mappings":";;;AAEA,SAAgB,UAAU,CAAC,MAAkB;IAC3C,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC;IAEvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,MAAM,YAAY,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QAC/B,MAAM,SAAS,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;QAEhC,IAAI,YAAY,CAAC,EAAE,GAAG,SAAS,CAAC,IAAI,EAAE;YACpC,YAAY,CAAC,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,SAAS,CAAC,EAAE,EAAE,YAAY,CAAC,EAAE,CAAC,CAAC;YAC1D,IAAI,YAAY,CAAC,OAAO,IAAI,SAAS,CAAC,OAAO,EAAE;gBAC7C,YAAY,CAAC,OAAO,GAAG,YAAY,CAAC,OAAO,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;aACvE;YACD,IAAI,YAAY,CAAC,WAAW,KAAK,SAAS,EAAE;gBAC1C,YAAY,CAAC,WAAW,IAAI,SAAS,CAAC,WAAW,IAAI,CAAC,CAAC;aACxD;YACD,MAAM,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;YACxB,CAAC,EAAE,CAAC;SACL;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AArBD,gCAqBC"}
|
|
@@ -7,7 +7,7 @@ function signals2DToZ(signals, options = {}) {
|
|
|
7
7
|
const peaks = signals.reduce((acc, { x, y }) => {
|
|
8
8
|
acc.x.push(x.delta);
|
|
9
9
|
acc.y.push(y.delta);
|
|
10
|
-
acc.z.push(
|
|
10
|
+
acc.z.push(1e6);
|
|
11
11
|
return acc;
|
|
12
12
|
}, { x: [], y: [], z: [] });
|
|
13
13
|
width = ensureXYNumber(width);
|
|
@@ -8,6 +8,8 @@ function xyAutoPeaksPicking(data, options = {}) {
|
|
|
8
8
|
if (from !== undefined && to !== undefined) {
|
|
9
9
|
data = (0, ml_spectra_processing_1.xyExtract)(data, { zones: [{ from, to }] });
|
|
10
10
|
}
|
|
11
|
+
if (data.x.length < sgOptions.windowSize)
|
|
12
|
+
return [];
|
|
11
13
|
const cutOff = getCutOff(data.y, { noiseLevel, useSanPlot, thresholdFactor });
|
|
12
14
|
let getPeakOptions = {
|
|
13
15
|
shape,
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":";;;AACA,mCAA4D;AAO5D,iEAI+B;AAqD/B,SAAgB,kBAAkB,CAChC,IAAY,EACZ,UAAqC,EAAE;IAEvC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,WAAW,GAAG,CAAC,EACf,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,YAAY,GAAG,KAAK,EACpB,SAAS,GAAG,EAAE,UAAU,EAAE,CAAC,EAAE,UAAU,EAAE,CAAC,EAAE,GAC7C,GAAG,OAAO,CAAC;IAEZ,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,IAAA,iCAAS,EAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;
|
|
1
|
+
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":";;;AACA,mCAA4D;AAO5D,iEAI+B;AAqD/B,SAAgB,kBAAkB,CAChC,IAAY,EACZ,UAAqC,EAAE;IAEvC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,WAAW,GAAG,CAAC,EACf,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,YAAY,GAAG,KAAK,EACpB,SAAS,GAAG,EAAE,UAAU,EAAE,CAAC,EAAE,UAAU,EAAE,CAAC,EAAE,GAC7C,GAAG,OAAO,CAAC;IAEZ,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,IAAA,iCAAS,EAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IACD,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,SAAS,CAAC,UAAU;QAAE,OAAO,EAAE,CAAC;IAEpD,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAwB;QACxC,KAAK;QACL,UAAU;QACV,QAAQ;QACR,WAAW;QACX,SAAS;QACT,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,IAAI,KAAK,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;IAE9C,IAAI,YAAY,EAAE;QAChB,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;QAC5C,KAAK,CAAC,IAAI,CAAC,GAAG,gBAAgB,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC,CAAC;KACvD;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAnDD,gDAmDC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA4B;IAC7D,MAAM,EACJ,KAAK,EACL,UAAU,EACV,QAAQ,EACR,WAAW,EACX,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,IAAI,QAAQ,GAAG,IAAA,YAAG,EAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,IAAA,uBAAc,EAAC,IAAI,EAAE,QAAQ,EAAE;YACxC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,IAAI,QAAQ,EAAE;QACZ,QAAQ,GAAG,IAAA,sBAAa,EAAC,IAAI,EAAE,QAAQ,EAAE;YACvC,KAAK;YACL,WAAW;YACX,YAAY;SACb,CAAC,CAAC;KACJ;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,gBAAgB,CAAC,IAAY,EAAE,OAA4B;IAClE,IAAI,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IACpB,IAAI,aAAa,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;IACpD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,aAAa,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC7C,aAAa,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;KAC9B;IAED,IAAI,QAAQ,GAAG,WAAW,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,aAAa,EAAE,EAAE,OAAO,CAAC,CAAC;IAE7D,KAAK,MAAM,IAAI,IAAI,QAAQ,EAAE;QAC3B,IAAI,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC;KACd;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,IAAA,qCAAa,EAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,IAAA,uCAAe,EAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC"}
|
|
@@ -47,6 +47,8 @@ export function peaksToRanges(data, peakList, options = {}) {
|
|
|
47
47
|
frequency,
|
|
48
48
|
nucleus,
|
|
49
49
|
};
|
|
50
|
+
if (peakList.length === 0)
|
|
51
|
+
return [];
|
|
50
52
|
if (data.x[0] > data.x[1]) {
|
|
51
53
|
data.x = data.x.reverse();
|
|
52
54
|
data.y = data.y.reverse();
|
|
@@ -157,7 +159,6 @@ export function peaksToRanges(data, peakList, options = {}) {
|
|
|
157
159
|
}
|
|
158
160
|
if (joinOverlapRanges)
|
|
159
161
|
ranges = joinRanges(ranges);
|
|
160
|
-
// return new Ranges(ranges);
|
|
161
162
|
return ranges;
|
|
162
163
|
}
|
|
163
164
|
/**
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
|
1
|
+
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@@ -1,4 +1,4 @@
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1
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-
import
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1
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+
import { levenbergMarquardt } from 'ml-levenberg-marquardt';
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2
2
|
import { Gaussian2D } from 'ml-peak-shape-generator';
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3
3
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const direction8X = [-1, -1, -1, 0, 0, 1, 1, 1];
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4
4
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const direction8Y = [-1, 0, 1, -1, 1, -1, 0, 1];
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@@ -89,7 +89,7 @@ function fitGaussian(data, options) {
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89
89
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let initialValues = [newCol, newRow, z[newCol + newRow * 3], 0.2, 0.2];
|
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90
90
|
let gradientDifference = [1e-4, 1e-4, 1e-3, 1e-3, 1e-3];
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91
91
|
let func = paramGaussian2D(intervalX, intervalY, 3);
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92
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-
let pFit =
|
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92
|
+
let pFit = levenbergMarquardt({ x: xAxis, y: z }, func, {
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93
93
|
damping: 1.5,
|
|
94
94
|
maxIterations: 100,
|
|
95
95
|
errorTolerance: 1e-8,
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@@ -1 +1 @@
|
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|
1
|
-
{"version":3,"file":"determineRealTop.js","sourceRoot":"","sources":["../../../src/peaks/util/determineRealTop.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,MAAM,wBAAwB,CAAC;
|
|
1
|
+
{"version":3,"file":"determineRealTop.js","sourceRoot":"","sources":["../../../src/peaks/util/determineRealTop.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,kBAAkB,EAAE,MAAM,wBAAwB,CAAC;AAE5D,OAAO,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AAErD,MAAM,WAAW,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAChD,MAAM,WAAW,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAChD,MAAM,YAAY,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAC7E,MAAM,YAAY,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAI7E,MAAM,UAAU,gBAAgB,CAAC,KAAe,EAAE,OAAY;IAC5D,IAAI,EAAE,KAAK,EAAE,YAAY,EAAE,YAAY,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,OAAO,CAAC;IAC5E,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACrC,IAAI,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;QACpC,IAAI,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;QAEpC,IAAI,YAAY,GAAG,MAAM,GAAG,MAAM,GAAG,KAAK,CAAC;QAC3C,IAAI,EAAE,KAAK,EAAE,KAAK,EAAE,GAAG,YAAY,CAAC,YAAY,EAAE;YAChD,MAAM;YACN,MAAM;YACN,KAAK;YACL,KAAK,EAAE,CAAC;SACT,CAAC,CAAC;QACH,YAAY,GAAG,KAAK;YAClB,CAAC,CAAC,KAAK;YACP,CAAC,CAAC,YAAY,CAAC,YAAY,EAAE;gBACzB,MAAM;gBACN,MAAM;gBACN,KAAK;gBACL,KAAK,EAAE,CAAC;aACT,CAAC,CAAC,KAAK,CAAC;QAEb,IAAI,kBAAkB,GAAG,WAAW,CAAC,YAAY,EAAE;YACjD,KAAK;YACL,KAAK,EAAE,YAAY;YACnB,IAAI;YACJ,IAAI;YACJ,IAAI;YACJ,IAAI;SACL,CAAC,CAAC;QAEH,KAAK,CAAC,CAAC,CAAC,GAAG,MAAM,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,EAAE,kBAAkB,CAAC,CAAC;KACxD;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,YAAY,CACnB,IAAU,EACV,OAAyE;IAEzE,IAAI,EAAE,MAAM,EAAE,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC/C,IAAI,YAAY,GAAG,MAAM,GAAG,MAAM,GAAG,KAAK,CAAC;IAC3C,IAAI,CAAC,UAAU,EAAE,UAAU,CAAC,GAC1B,KAAK,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,YAAY,EAAE,YAAY,CAAC,CAAC,CAAC,CAAC,CAAC,WAAW,EAAE,WAAW,CAAC,CAAC;IAExE,IAAI,KAAK,GAAG,KAAK,CAAC;IAClB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,UAAU,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC1C,IAAI,CAAC,GAAG,MAAM,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC;QAC/B,IAAI,CAAC,GAAG,MAAM,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC;QAC/B,IAAI,IAAI,CAAC,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC,IAAI,IAAI,CAAC,YAAY,CAAC,EAAE;YAC7C,KAAK,GAAG,IAAI,CAAC;YACb,IAAI,cAAc,GAAG,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC;YACnC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,WAAW,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBAC3C,IAAI,EAAE,GAAG,CAAC,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;gBAC5B,IAAI,EAAE,GAAG,CAAC,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;gBAC5B,IAAI,IAAI,CAAC,EAAE,GAAG,EAAE,GAAG,KAAK,CAAC,GAAG,IAAI,CAAC,cAAc,CAAC,EAAE;oBAChD,KAAK,GAAG,KAAK,CAAC;oBACd,MAAM;iBACP;aACF;YACD,IAAI,KAAK,EAAE;gBACT,YAAY,GAAG,cAAc,CAAC;aAC/B;SACF;KACF;IAED,OAAO,EAAE,KAAK,EAAE,YAAY,EAAE,KAAK,EAAE,CAAC;AACxC,CAAC;AAED,SAAS,WAAW,CAClB,IAA6B,EAC7B,OAOC;IAED,IAAI,EAAE,KAAK,EAAE,KAAK,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,OAAO,CAAC;IAEvD,IAAI,KAAK,GAAG,IAAI,CAAC,MAAM,GAAG,KAAK,CAAC;IAEhC,IAAI,SAAS,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAC5C,IAAI,SAAS,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAE5C,IAAI,GAAG,GAAG,KAAK,GAAG,KAAK,CAAC;IACxB,IAAI,GAAG,GAAG,CAAC,KAAK,GAAG,GAAG,CAAC,GAAG,KAAK,CAAC;IAEhC,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,MAAM,GAAG,CAAC,CAAC;IAEf,IAAI,GAAG,GAAG,MAAM,CAAC,gBAAgB,CAAC;IAClC,IAAI,CAAC,GAAG,IAAI,KAAK,CAAC,WAAW,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IAC1C,IAAI,KAAK,GAAG,IAAI,KAAK,CAAC,WAAW,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IAC9C,KAAK,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,EAAE,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QACnC,KAAK,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE,KAAK,CAAC,EAAE,CAAC,GAAG,EAAE,EAAE,EAAE;YAC7C,IAAI,KAAK,GAAG,IAAI,CAAC,GAAG,GAAG,CAAC,GAAG,CAAC,GAAG,GAAG,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC;YAC9C,IAAI,GAAG,GAAG,KAAK;gBAAE,GAAG,GAAG,KAAK,CAAC;YAC7B,CAAC,CAAC,MAAM,GAAG,CAAC,GAAG,CAAC,MAAM,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,KAAK,CAAC;SAC1C;KACF;IAED,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE;QAAE,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC;IAE/C,IAAI,SAAS,GAAG,CAAC,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IACpD,IAAI,SAAS,GAAG,CAAC,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,CAAC,EAAE,CAAC,GAAG,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC;IAC7D,IAAI,aAAa,GAAG,CAAC,MAAM,EAAE,MAAM,EAAE,CAAC,CAAC,MAAM,GAAG,MAAM,GAAG,CAAC,CAAC,EAAE,GAAG,EAAE,GAAG,CAAC,CAAC;IACvE,IAAI,kBAAkB,GAAG,CAAC,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACxD,IAAI,IAAI,GAAG,eAAe,CAAC,SAAS,EAAE,SAAS,EAAE,CAAC,CAAC,CAAC;IAEpD,IAAI,IAAI,GAAG,kBAAkB,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,IAAI,EAAE;QACtD,OAAO,EAAE,GAAG;QACZ,aAAa,EAAE,GAAG;QAClB,cAAc,EAAE,IAAI;QACpB,aAAa;QACb,kBAAkB;QAClB,SAAS;QACT,SAAS;KACV,CAAC,CAAC,eAAe,CAAC;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|
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@@ -1,14 +1,14 @@
|
|
|
1
1
|
export function joinRanges(ranges) {
|
|
2
2
|
ranges.sort((a, b) => a.from - b.from);
|
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3
3
|
for (let i = 0; i < ranges.length - 1; i++) {
|
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4
|
-
|
|
5
|
-
|
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6
|
-
|
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7
|
-
|
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4
|
+
const currentRange = ranges[i];
|
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5
|
+
const nextRange = ranges[i + 1];
|
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6
|
+
if (currentRange.to > nextRange.from) {
|
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7
|
+
currentRange.to = Math.max(nextRange.to, currentRange.to);
|
|
8
8
|
if (currentRange.signals && nextRange.signals) {
|
|
9
9
|
currentRange.signals = currentRange.signals.concat(nextRange.signals);
|
|
10
10
|
}
|
|
11
|
-
if (currentRange.integration) {
|
|
11
|
+
if (currentRange.integration !== undefined) {
|
|
12
12
|
currentRange.integration += nextRange.integration || 0;
|
|
13
13
|
}
|
|
14
14
|
ranges.splice(i + 1, 1);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"joinRanges.js","sourceRoot":"","sources":["../../../src/peaks/util/joinRanges.ts"],"names":[],"mappings":"AAEA,MAAM,UAAU,UAAU,CAAC,MAAkB;IAC3C,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC;
|
|
1
|
+
{"version":3,"file":"joinRanges.js","sourceRoot":"","sources":["../../../src/peaks/util/joinRanges.ts"],"names":[],"mappings":"AAEA,MAAM,UAAU,UAAU,CAAC,MAAkB;IAC3C,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC;IAEvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,MAAM,YAAY,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QAC/B,MAAM,SAAS,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;QAEhC,IAAI,YAAY,CAAC,EAAE,GAAG,SAAS,CAAC,IAAI,EAAE;YACpC,YAAY,CAAC,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,SAAS,CAAC,EAAE,EAAE,YAAY,CAAC,EAAE,CAAC,CAAC;YAC1D,IAAI,YAAY,CAAC,OAAO,IAAI,SAAS,CAAC,OAAO,EAAE;gBAC7C,YAAY,CAAC,OAAO,GAAG,YAAY,CAAC,OAAO,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;aACvE;YACD,IAAI,YAAY,CAAC,WAAW,KAAK,SAAS,EAAE;gBAC1C,YAAY,CAAC,WAAW,IAAI,SAAS,CAAC,WAAW,IAAI,CAAC,CAAC;aACxD;YACD,MAAM,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;YACxB,CAAC,EAAE,CAAC;SACL;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC"}
|
|
@@ -4,7 +4,7 @@ export function signals2DToZ(signals, options = {}) {
|
|
|
4
4
|
const peaks = signals.reduce((acc, { x, y }) => {
|
|
5
5
|
acc.x.push(x.delta);
|
|
6
6
|
acc.y.push(y.delta);
|
|
7
|
-
acc.z.push(
|
|
7
|
+
acc.z.push(1e6);
|
|
8
8
|
return acc;
|
|
9
9
|
}, { x: [], y: [], z: [] });
|
|
10
10
|
width = ensureXYNumber(width);
|
|
@@ -5,6 +5,8 @@ export function xyAutoPeaksPicking(data, options = {}) {
|
|
|
5
5
|
if (from !== undefined && to !== undefined) {
|
|
6
6
|
data = xyExtract(data, { zones: [{ from, to }] });
|
|
7
7
|
}
|
|
8
|
+
if (data.x.length < sgOptions.windowSize)
|
|
9
|
+
return [];
|
|
8
10
|
const cutOff = getCutOff(data.y, { noiseLevel, useSanPlot, thresholdFactor });
|
|
9
11
|
let getPeakOptions = {
|
|
10
12
|
shape,
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,GAAG,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,QAAQ,CAAC;AAO5D,OAAO,EACL,SAAS,EACT,aAAa,EACb,eAAe,GAChB,MAAM,uBAAuB,CAAC;AAqD/B,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,UAAqC,EAAE;IAEvC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,WAAW,GAAG,CAAC,EACf,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,YAAY,GAAG,KAAK,EACpB,SAAS,GAAG,EAAE,UAAU,EAAE,CAAC,EAAE,UAAU,EAAE,CAAC,EAAE,GAC7C,GAAG,OAAO,CAAC;IAEZ,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,SAAS,CAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;
|
|
1
|
+
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|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "nmr-processing",
|
|
3
|
-
"version": "6.0.
|
|
3
|
+
"version": "6.0.7",
|
|
4
4
|
"description": "Pure functions allowing to process NMR spectra.",
|
|
5
5
|
"main": "./lib/index.js",
|
|
6
6
|
"module": "./lib-esm/index.js",
|
|
@@ -22,7 +22,7 @@
|
|
|
22
22
|
"prepack": "npm run tsc",
|
|
23
23
|
"prettier": "prettier --check src",
|
|
24
24
|
"prettier-write": "prettier --write src",
|
|
25
|
-
"test": "npm run test-coverage && npm run eslint",
|
|
25
|
+
"test": "npm run test-coverage && npm run check-types && npm run eslint && npm run prettier",
|
|
26
26
|
"test-coverage": "npm run test-only -- --coverage",
|
|
27
27
|
"test-only": "jest",
|
|
28
28
|
"tsc": "npm run clean && npm run tsc-cjs && npm run tsc-esm",
|
|
@@ -41,13 +41,13 @@
|
|
|
41
41
|
"@types/jest": "^27.4.0",
|
|
42
42
|
"cheminfo-build": "^1.1.11",
|
|
43
43
|
"cheminfo-types": "^0.9.1",
|
|
44
|
-
"eslint": "^8.
|
|
44
|
+
"eslint": "^8.8.0",
|
|
45
45
|
"eslint-config-cheminfo-typescript": "^10.3.0",
|
|
46
46
|
"jest": "^27.4.7",
|
|
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
|
-
"nmr-xy-testdata": "^0.
|
|
50
|
+
"nmr-xy-testdata": "^0.5.0",
|
|
51
51
|
"openchemlib": "^7.4.3",
|
|
52
52
|
"prettier": "^2.5.1",
|
|
53
53
|
"rimraf": "^3.0.2",
|
|
@@ -70,10 +70,10 @@
|
|
|
70
70
|
"ml-matrix": "^6.8.2",
|
|
71
71
|
"ml-matrix-convolution": "^1.0.0",
|
|
72
72
|
"ml-matrix-peaks-finder": "^1.0.0",
|
|
73
|
-
"ml-peak-shape-generator": "^4.0.
|
|
73
|
+
"ml-peak-shape-generator": "^4.0.2",
|
|
74
74
|
"ml-simple-clustering": "^0.1.0",
|
|
75
75
|
"ml-sparse-matrix": "^2.1.0",
|
|
76
|
-
"ml-spectra-processing": "^
|
|
76
|
+
"ml-spectra-processing": "^9.0.0",
|
|
77
77
|
"ml-tree-set": "^0.1.1",
|
|
78
78
|
"openchemlib-utils": "^1.8.0",
|
|
79
79
|
"spectrum-generator": "^6.0.2"
|
|
@@ -138,6 +138,8 @@ export function peaksToRanges(
|
|
|
138
138
|
nucleus,
|
|
139
139
|
};
|
|
140
140
|
|
|
141
|
+
if (peakList.length === 0) return [];
|
|
142
|
+
|
|
141
143
|
if (data.x[0] > data.x[1]) {
|
|
142
144
|
data.x = data.x.reverse();
|
|
143
145
|
data.y = data.y.reverse();
|
|
@@ -258,7 +260,6 @@ export function peaksToRanges(
|
|
|
258
260
|
}
|
|
259
261
|
|
|
260
262
|
if (joinOverlapRanges) ranges = joinRanges(ranges);
|
|
261
|
-
// return new Ranges(ranges);
|
|
262
263
|
return ranges;
|
|
263
264
|
}
|
|
264
265
|
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import
|
|
1
|
+
import { levenbergMarquardt } from 'ml-levenberg-marquardt';
|
|
2
2
|
import type { Peak2D } from 'ml-matrix-peaks-finder';
|
|
3
3
|
import { Gaussian2D } from 'ml-peak-shape-generator';
|
|
4
4
|
|
|
@@ -121,7 +121,7 @@ function fitGaussian(
|
|
|
121
121
|
let gradientDifference = [1e-4, 1e-4, 1e-3, 1e-3, 1e-3];
|
|
122
122
|
let func = paramGaussian2D(intervalX, intervalY, 3);
|
|
123
123
|
|
|
124
|
-
let pFit =
|
|
124
|
+
let pFit = levenbergMarquardt({ x: xAxis, y: z }, func, {
|
|
125
125
|
damping: 1.5,
|
|
126
126
|
maxIterations: 100,
|
|
127
127
|
errorTolerance: 1e-8,
|
|
@@ -2,20 +2,23 @@ import type { NMRRange } from '../../xy/NMRRange';
|
|
|
2
2
|
|
|
3
3
|
export function joinRanges(ranges: NMRRange[]) {
|
|
4
4
|
ranges.sort((a, b) => a.from - b.from);
|
|
5
|
+
|
|
5
6
|
for (let i = 0; i < ranges.length - 1; i++) {
|
|
6
|
-
|
|
7
|
-
|
|
8
|
-
|
|
9
|
-
|
|
7
|
+
const currentRange = ranges[i];
|
|
8
|
+
const nextRange = ranges[i + 1];
|
|
9
|
+
|
|
10
|
+
if (currentRange.to > nextRange.from) {
|
|
11
|
+
currentRange.to = Math.max(nextRange.to, currentRange.to);
|
|
10
12
|
if (currentRange.signals && nextRange.signals) {
|
|
11
13
|
currentRange.signals = currentRange.signals.concat(nextRange.signals);
|
|
12
14
|
}
|
|
13
|
-
if (currentRange.integration) {
|
|
15
|
+
if (currentRange.integration !== undefined) {
|
|
14
16
|
currentRange.integration += nextRange.integration || 0;
|
|
15
17
|
}
|
|
16
18
|
ranges.splice(i + 1, 1);
|
|
17
19
|
i--;
|
|
18
20
|
}
|
|
19
21
|
}
|
|
22
|
+
|
|
20
23
|
return ranges;
|
|
21
24
|
}
|
|
@@ -89,6 +89,7 @@ export function xyAutoPeaksPicking(
|
|
|
89
89
|
if (from !== undefined && to !== undefined) {
|
|
90
90
|
data = xyExtract(data, { zones: [{ from, to }] });
|
|
91
91
|
}
|
|
92
|
+
if (data.x.length < sgOptions.windowSize) return [];
|
|
92
93
|
|
|
93
94
|
const cutOff = getCutOff(data.y, { noiseLevel, useSanPlot, thresholdFactor });
|
|
94
95
|
|
|
@@ -1,13 +0,0 @@
|
|
|
1
|
-
declare module 'ml-levenberg-marquardt' {
|
|
2
|
-
import type { DataXY } from 'cheminfo-types';
|
|
3
|
-
|
|
4
|
-
export default function levenbergMarquardt(
|
|
5
|
-
data: DataXY,
|
|
6
|
-
parametrizedFunction: (p: number[]) => (t: number) => number,
|
|
7
|
-
options?: any,
|
|
8
|
-
): {
|
|
9
|
-
parameterValues: Array<number>;
|
|
10
|
-
parameterError: number;
|
|
11
|
-
iterations: number;
|
|
12
|
-
};
|
|
13
|
-
}
|
|
@@ -1,57 +0,0 @@
|
|
|
1
|
-
declare module 'ml-spectra-processing' {
|
|
2
|
-
interface XYNumberArray {
|
|
3
|
-
x: Array<number> | Float64Array;
|
|
4
|
-
y: Array<number> | Float64Array;
|
|
5
|
-
}
|
|
6
|
-
|
|
7
|
-
function xyExtract(
|
|
8
|
-
data: XYNumberArray,
|
|
9
|
-
options?: { zones: { from: number; to: number }[] },
|
|
10
|
-
): XYNumberArray;
|
|
11
|
-
|
|
12
|
-
interface XNoiseSanPlotOptions {
|
|
13
|
-
mask?: boolean[];
|
|
14
|
-
cutOff?: number;
|
|
15
|
-
logBaseY?: number;
|
|
16
|
-
refine?: boolean;
|
|
17
|
-
magnitudeMode?: boolean;
|
|
18
|
-
scaleFactor?: number;
|
|
19
|
-
factorStd?: number;
|
|
20
|
-
fixOffset?: boolean;
|
|
21
|
-
}
|
|
22
|
-
|
|
23
|
-
interface XNoiseSanPlotResult {
|
|
24
|
-
positive: number;
|
|
25
|
-
negative: number;
|
|
26
|
-
snr: number;
|
|
27
|
-
sanplot: {
|
|
28
|
-
positive: XYNumberArray;
|
|
29
|
-
negative: XYNumberArray;
|
|
30
|
-
};
|
|
31
|
-
}
|
|
32
|
-
function xNoiseSanPlot(
|
|
33
|
-
data: number[] | Float64Array,
|
|
34
|
-
options?: XNoiseSanPlotOptions,
|
|
35
|
-
): XNoiseSanPlotResult;
|
|
36
|
-
|
|
37
|
-
function xAbsoluteMedian(data: number[] | Float64Array): number;
|
|
38
|
-
|
|
39
|
-
interface XGetFromToIndexOptions {
|
|
40
|
-
fromIndex?: number;
|
|
41
|
-
toIndex?: number;
|
|
42
|
-
from?: number;
|
|
43
|
-
to?: number;
|
|
44
|
-
}
|
|
45
|
-
|
|
46
|
-
interface XYIntegrationOptions extends XGetFromToIndexOptions {}
|
|
47
|
-
|
|
48
|
-
function xyIntegration(
|
|
49
|
-
data: XYNumberArray,
|
|
50
|
-
options?: XYIntegrationOptions,
|
|
51
|
-
): number;
|
|
52
|
-
|
|
53
|
-
function xGetFromToIndex(
|
|
54
|
-
x: number[] | Float64Array,
|
|
55
|
-
options?: XGetFromToIndexOptions,
|
|
56
|
-
): number;
|
|
57
|
-
}
|