findComp

The name of the compound to be found.

name

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).

id.database

The CAS number of the compound to be found.

The chemical formula of the compound to be found.

chem.form

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