compInfo: Information of a Compound

In erah: Automated Spectral Deconvolution, Alignment, and Metabolite Identification in GC/MS-Based Untargeted Metabolomics

Information of a Compound

Description

Displays basic information of a compound in the MS library.

Usage

compInfo(comp.id, id.database = mslib)

Arguments

comp.id	The DB.Id number of the compound.
id.database	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).

Details

Returns details on a given compound such as the synonyms, CAS, KEGG, retention index, among others.

See Also

findComp

Examples

# finding proline
findComp("proline")

# we see that proline 2TMS has the DB.Id number 42, then:
compInfo(42)

erah documentation built on June 22, 2024, 11:01 a.m.