importMSP

Import MS libraries in MSP format to eRah DB format.

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

importMSP function

<dl><dt>filename</dt>
<dd>The filepath containing the MSP library 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></dl>

Arguments

Import MSP files to R — importMSP

<dl>

<dt>filename</dt>
<dd>The filepath containing the MSP library 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>

</dl>

importMSP: Import MSP files to R

Description

Usage

Arguments

Details