findComp: Find a Compound

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

Description

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

Usage

findComp(name = NULL, id.database = mslib, CAS = NULL, 
chem.form = NULL) 

Arguments

name	The name of the compound to be found.
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).
CAS	The CAS number of the compound to be found.
chem.form	The chemical formula of the compound to be found.

Value

findComp returns an S3 object:

DB.Id	The identification number of the library. Each metbolite in the reference library has a different DB.Id number.
Compound Name	Compound Name.
CAS	CAS number
Formula	Chemical Formula.

See Also

compInfo

Examples

# finding proline

findComp("proline")

# be careful, exact matches are not supported, 
# as well as special cases of partial searches, like these cases:

findComp("L-proline (2TMS)")

findComp("proline 2")

# which will not report any results despite being in the database

erah documentation built on May 11, 2021, 9:11 a.m.