chromatography

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