nmr-processing 6.0.3 → 6.0.4
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/util/determineRealTop.js +2 -5
- package/lib/peaks/util/determineRealTop.js.map +1 -1
- package/lib-esm/peaks/util/determineRealTop.js +2 -2
- package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
- package/package.json +2 -2
- package/src/peaks/util/determineRealTop.ts +2 -2
- package/src/ml-levenberg-marquardt.d.ts +0 -13
- package/src/ml-spectra-processing.d.ts +0 -57
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@@ -1,10 +1,7 @@
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"use strict";
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var __importDefault = (this && this.__importDefault) || function (mod) {
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return (mod && mod.__esModule) ? mod : { "default": mod };
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};
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.determineRealTop = void 0;
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const ml_levenberg_marquardt_1 =
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const ml_levenberg_marquardt_1 = require("ml-levenberg-marquardt");
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const ml_peak_shape_generator_1 = require("ml-peak-shape-generator");
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const direction8X = [-1, -1, -1, 0, 0, 1, 1, 1];
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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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let initialValues = [newCol, newRow, z[newCol + newRow * 3], 0.2, 0.2];
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let gradientDifference = [1e-4, 1e-4, 1e-3, 1e-3, 1e-3];
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let func = paramGaussian2D(intervalX, intervalY, 3);
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let pFit = (0, ml_levenberg_marquardt_1.
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let pFit = (0, ml_levenberg_marquardt_1.levenbergMarquardt)({ x: xAxis, y: z }, func, {
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damping: 1.5,
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maxIterations: 100,
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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
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{"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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import
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import { levenbergMarquardt } from 'ml-levenberg-marquardt';
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import { Gaussian2D } from 'ml-peak-shape-generator';
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const direction8X = [-1, -1, -1, 0, 0, 1, 1, 1];
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const direction8Y = [-1, 0, 1, -1, 1, -1, 0, 1];
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let initialValues = [newCol, newRow, z[newCol + newRow * 3], 0.2, 0.2];
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let gradientDifference = [1e-4, 1e-4, 1e-3, 1e-3, 1e-3];
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let func = paramGaussian2D(intervalX, intervalY, 3);
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let pFit =
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let pFit = levenbergMarquardt({ x: xAxis, y: z }, func, {
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damping: 1.5,
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maxIterations: 100,
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{"version":3,"file":"determineRealTop.js","sourceRoot":"","sources":["../../../src/peaks/util/determineRealTop.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,MAAM,wBAAwB,CAAC;
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+
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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": "6.0.4",
|
|
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",
|
|
@@ -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,
|
|
@@ -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
|
-
}
|