compInfo

Displays basic information of a compound in the MS library.

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

compInfo function

<dl><dt>comp.id</dt>
<dd>The DB.Id number of the compound.</dd>
<dt>id.database</dt>
<dd>The mass-spectra library to be compared with the empirical spectra. By default, the MassBank - Mass Bank of North America (MoNa) database are employed (mslib object).</dd></dl>

Arguments

Information of a Compound — compInfo

<dl>

<dt>comp.id</dt>
<dd>The DB.Id number of the compound.</dd>


<dt>id.database</dt>
<dd>The mass-spectra library to be compared with the empirical spectra. By default, the MassBank - Mass Bank of North America (MoNa) database are employed (mslib object).</dd>

</dl>

compInfo: Information of a Compound

Description

Usage

Arguments

Details

See Also

Examples