erah (version 1.0.0)

findComp: Find a Compound

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 different names like these cases:

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

# or

findComp("proline 2")