importGMD

Import the Golm Metabolome Database.

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

importGMD function

<dl><dt>filename</dt>
<dd>The filepath containing the GMD database file.</dd>
<dt>DB.name</dt>
<dd>The name of the database (each user may chose its own name</dd>
<dt>DB.version</dt>
<dd>The version of the database (each user may chose its own version)</dd>
<dt>DB.info</dt>
<dd>Some info about the database for further reference</dd>
<dt>type</dt>
<dd>The type of RI to be imported from the database</dd></dl>

Arguments

Import MSP files from GMD to R — importGMD

<dl>

<dt>filename</dt>
<dd>The filepath containing the GMD database file.</dd>


<dt>DB.name</dt>
<dd>The name of the database (each user may chose its own name</dd>


<dt>DB.version</dt>
<dd>The version of the database (each user may chose its own version)</dd>


<dt>DB.info</dt>
<dd>Some info about the database for further reference</dd>


<dt>type</dt>
<dd>The type of RI to be imported from the database</dd>

</dl>

importGMD: Import MSP files from GMD to R

Description

Usage

Arguments

Details