findComp

Finds compounds in the MS library by Name, CAS or chemical formula.

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

findComp function

<dl><dt>name</dt>
<dd>The name of the compound to be found.</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>
<dt>CAS</dt>
<dd>The CAS number of the compound to be found.</dd>
<dt>chem.form</dt>
<dd>The chemical formula of the compound to be found.</dd></dl>

Arguments

Find a compound — findComp

<dl>

<dt>name</dt>
<dd>The name of the compound to be found.</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>


<dt>CAS</dt>
<dd>The CAS number of the compound to be found.</dd>


<dt>chem.form</dt>
<dd>The chemical formula of the compound to be found.</dd>

</dl>

findComp: Find a compound

Description

Usage

Value

Arguments

See Also

Examples