8.0.1 • Published 10 months ago

chromatography v8.0.1

Weekly downloads
52
License
MIT
Repository
github
Last release
10 months ago

chromatography

NPM version build status npm download

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

Installation

$ npm i chromatography

Usage

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

API discussion

License

MIT

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