adduct.table: A table of potential adducts.

In yufree/apLCMS: Adaptive processing of LC-MS data

A table of potential adducts.

Description

The data is based on the Metabolomics FieHn Lab's Mass Spectrometry Adduct Calculator. It provides the basis for calculating the m/z of the ion forms of known metabolites.

Usage

data(adduct.table)

Format

A data frame with 47 observations on the following 4 variables.

adduct

The ion form.

divider

The value to divide the neutral mass by.

addition

The value to add after dividing.

charge

The charge state of the ion form.

Source

http://fiehnlab.ucdavis.edu/staff/kind/Metabolomics/MS-Adduct-Calculator/

References

Huang N.; Siegel M.M.1; Kruppa G.H.; Laukien F.H. Automation of a Fourier transform ion cyclotron resonance mass spectrometer for acquisition, analysis, and e-mailing of high-resolution exact-mass electrospray ionization mass spectral data. J Am Soc Mass Spectrom 1999, 10, 1166–1173.

Examples

data(metabolite.table)
data(adduct.table)
known.table.example<-make.known.table(metabolite.table[1001:1020,], adduct.table[1:4,])

yufree/apLCMS documentation built on May 19, 2024, 1:22 p.m.