Skip to contents

Find a compound

Source: R/DB.R
findComp.Rd

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")
#>   DB.Id           Compound Name      CAS      Formula
#> 1    42        L-Proline (2TMS) 147-85-3 C11H25NO2Si2
#> 2   406 L-Hydroxyproline (3TMS)  51-35-4 C14H33NO3Si3

# be careful, exact matches are not supported, 
# as well as different names like these cases:

findComp("L-proline (2TMS)")
#> [1] DB.Id         Compound Name CAS           Formula      
#> <0 rows> (or 0-length row.names)


findComp("proline 2")
#> [1] DB.Id         Compound Name CAS           Formula      
#> <0 rows> (or 0-length row.names)