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mfs-deconvolution

v2.3.11

Published

[![NPM version][npm-image]][npm-url] [![npm download][download-image]][download-url]

Downloads

90

Vulnerabilities

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  • 0High
  • 0Medium
  • 0Low

Links

Git

Maintainers

lpatinylpatinycheminfo-botcheminfo-bot

Keywords

Readme

NPM version npm download

Allows de determine exact mfs composition in a complex mass spectrum.

Installation

$ npm install --save mfs-deconvolution

Usage

import { mfsDeconvolution } from 'mfs-deconvolution';

const text = `
118.0862551	93.8304348
119.0895773	53.0406383
120.0928776	22.0264302
121.0962318	10.6894394
122.0985382	0.3660362
123.1005595	0.0457434
124.1030759	0.0012204
125.1049106	0.0000538
126.1074497	0.0000011
`;
const spectrum = new Spectrum(parseXY(text));

const { mfs } = await mfsDeconvolution(spectrum, ['HValOH', '([13C]C-1)0-10']);

License

MIT