export2CEF

Export spectra to CEF format for comparison with the NIST library through MassHunter interface.

Automated compound deconvolution, alignment across samples, and identification of metabolites by spectral library matching in Gas Chromatography - Mass spectrometry (GC-MS) untargeted metabolomics. Outputs a table with compound names, matching scores and the integrated area of the compound for each sample. Package implementation is described in Domingo-Almenara et al. (2016) <doi:10.1021/acs.analchem.6b02927>.

Xavier Domingo-Almenara

erah

Automated Spectral Deconvolution, Alignment, and Metabolite
Identification in GC/MS-Based Untargeted Metabolomics

export2CEF function

<dl><dt>Experiment</dt>
<dd>A 'MetaboSet' S4 object containing the experiment.</dd>
<dt>export.id</dt>
<dd>If NULL, all the spectra in the experiment will be exported. Otherwise, only the AlignID in export.id will be exported</dd>
<dt>id.database</dt>
<dd>The mass-spectra library used in the experiment.</dd>
<dt>store.path</dt>
<dd>The path where the converted files are to be exported.</dd></dl>

Arguments

Export spectra to CEF — export2CEF

<dl>

<dt>Experiment</dt>
<dd>A 'MetaboSet' S4 object containing the experiment.</dd>


<dt>export.id</dt>
<dd>If NULL, all the spectra in the experiment will be exported. Otherwise, only the AlignID in export.id will be exported</dd>


<dt>id.database</dt>
<dd>The mass-spectra library used in the experiment.</dd>


<dt>store.path</dt>
<dd>The path where the converted files are to be exported.</dd>

</dl>

export2CEF: Export spectra to CEF

Description

Usage

Arguments