https://github.com/cheminfo/chromatography

Tools for storing, search and analyze GC/MS spectra
https://github.com/cheminfo/chromatography

chromatography gcms jcamp kovats kovats-scale netcdf

Last synced: about 1 month ago
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Tools for storing, search and analyze GC/MS spectra

• Host: GitHub
• URL: https://github.com/cheminfo/chromatography
• Owner: cheminfo
• License: mit
• Created: 2016-03-15T08:07:28.000Z (almost 9 years ago)
• Default Branch: main
• Last Pushed: 2024-09-17T09:36:02.000Z (4 months ago)
• Last Synced: 2024-11-11T14:16:01.172Z (about 2 months ago)
• Topics: chromatography, gcms, jcamp, kovats, kovats-scale, netcdf
• Language: JavaScript
• Homepage: https://cheminfo.github.io/chromatography
• Size: 25.7 MB
• Stars: 9
• Watchers: 12
• Forks: 6
• Open Issues: 7
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.md
  • License: LICENSE

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README

        
# chromatography

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

[![build status][ci-image]][ci-url]

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

Tools for storing, searching and analyzing GC/MS data.

## Installation

`$ npm i chromatography`

## Usage

```js

import * as GCMS from 'chromatography';

let gcms = GCMS.fromJcamp(jcampReferenceMixture);

let kovatsConversionTable = GCMS.appendKovats(gcms); // [{time, value}]

let conversionFunction = GCMS.getKovatsConversionFunction(

  kovatsConversionTable,

  {},

);

let diesel = GCMS.fromJcamp(jcampOfDiesel);

let times = GCMS.rescaleTime(diesel.getTimes(), conversionFunction);

diesel.setTimes(times);

let peaks = GCMS.getPeaks(diesel, options);

let dieselJSON = diesel.toJSON(options); // [{time:12, height:12, width: 3, mass: [{mass, intensity}]}]

let gcms2 = GCMS.fromJSON(anotherDieselJSON);

let similarity = GCMS.similarity(gcms, gcms2, options);

// Get a spectrum in another reference model

let revertConversionFunction = GCMS.getKovatsConversionFunction(

  kovatsConversionTable,

  { revert: true },

);

let mySpectrumInAnotherReference = revertConversionFunction(mySpectrum);

```

## [API Documentation](https://cheminfo.github.io/chromatography/)

[API discussion](https://docs.google.com/document/d/1Jg2l6wKjFCYBSqdVWBSujSkqMhsEV6ZMyxeI9RSLhn0/edit#heading=h.8gjgl6jygt0s)

## License

[MIT](./LICENSE)

[npm-image]: https://img.shields.io/npm/v/chromatography.svg

[npm-url]: https://npmjs.org/package/chromatography

[ci-image]: https://github.com/cheminfo/chromatography/workflows/Node.js%20CI/badge.svg?branch=main

[ci-url]: https://github.com/cheminfo/chromatography/actions?query=workflow%3A%22Node.js+CI%22

[download-image]: https://img.shields.io/npm/dm/chromatography.svg

[download-url]: https://npmjs.org/package/chromatography