chromatography

chromatography

Tools for storing, search and analyze GC/MS spectra

https://docs.google.com/document/d/1Jg2l6wKjFCYBSqdVWBSujSkqMhsEV6ZMyxeI9RSLhn0/edit#heading=h.8gjgl6jygt0s

Installation

npm install chromatography

API Documentation

Example

const GCMS = require('chromatography');
let gcms = GCMS.fromJcamp(jcampReferenceMixture);

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

let diesel = GCMS.fromJcamp(jcampOfDiesel);
let times = GCMS.rescaleTime(diesel.getTimes(), conversionFunction);
diesel.setTimes(times);
// diesel.rescaleTime(conversionFunction);

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.kovatsConversionFunction(kovatsConversionTable, {revert: true});
let mySpectrumInAnotherReference = mySpectrum

License

MIT

Changelog

2.0.0 (2016-11-25)

Bug Fixes

• update to new gds features (4a88044)

Features

• add toJSON and fromJSON methods (8848b4c)
• calculates Kovats indexes for the reference value (c33a336)
• convert between Kovats and time (7464e52)
• creates new element from a JCAMP (1c6089a)
• rescaleTime based on conversionFunction (e495461)
• scaleAlignment: return the regression instance instead of the values (4aedb41)
• scaleAlignment: return the scaled time instead the peak list (0c7cd3b)
• return an error vector instead of the standard deviation (a5c9163)
• standardDeviation: calculates standard deviation (d484d7c)