chromatography
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    5.2.0 • Public • Published

    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

    Keywords

    none

    Install

    npm i chromatography

    DownloadsWeekly Downloads

    139

    Version

    5.2.0

    License

    MIT

    Unpacked Size

    126 kB

    Total Files

    43

    Last publish

    Collaborators

    • targos
    • lpatiny
    • cheminfo-bot
    • stropitek
    • maasencioh