assign_mf: Assign Molecular Formulae Based on Element Counts

In EMSL-Computing/fticRanalysis: Analysis and visualization tools for FT-MS data

Assign Molecular Formulae Based on Element Counts

Description

Construct molecular formulae based on element counts

Usage

assign_mf(ftmsObj, metacyc = FALSE)

Arguments

ftmsObj	an object of class 'ftmsData', typically a result of as.peakData. e_meta must be present.
metacyc	TRUE/FALSE, use MetaCyc style formulae? (FALSE by default)

Details

Assigns molecular formulae for observed peaks, when possible. Formulae are assigned in a manner so they can be matched to databases (e.g. MetaCyc). If a Carbon 13 column is given, formulae are not assigned to peaks where C13 is present.

Value

an object of class 'ftmsData' with a column in e_meta giving the molecular formula.

Author(s)

Lisa Bramer

EMSL-Computing/fticRanalysis documentation built on March 23, 2024, 8:36 p.m.