plotall: RT vs. m/z scatterplot marking isotope pattern and adduct...

In nontarget: Detecting Isotope, Adduct and Homologue Relations in LC-MS Data

Description

RT vs. m/z scatterplot marking isotope pattern and adduct group peaks.

Usage

plotall(pattern, adduct)

Arguments

pattern	List of type pattern produced by pattern.search.
adduct	List of type adduct produced by adduct.search.

Author(s)

Martin Loos

See Also

pattern.search adduct.search

Examples

data(peaklist);
data(adducts);
data(isotopes);
iso<-make.isos(isotopes,
	use_isotopes=c("13C","15N","34S","37Cl","81Br","41K","13C","15N","34S","37Cl","81Br","41K"),
	use_charges=c(1,1,1,1,1,1,2,2,2,2,2,2))
pattern<-pattern.search(
  peaklist,
  iso,
  cutint=10000,
  rttol=c(-0.05,0.05),
  mztol=2,
  mzfrac=0.1,
  ppm=TRUE,
  inttol=0.2,
  rules=c(TRUE,TRUE,TRUE,TRUE,TRUE,TRUE,TRUE,TRUE,TRUE,TRUE,TRUE),
  deter=FALSE,
  entry=50
);
adduct<-adduct.search(
  peaklist,
  adducts,
  rttol=0.05,
  mztol=3,
  ppm=TRUE,
  use_adducts=c("M+K","M+H","M+Na","M+NH4"),
  ion_mode="positive"
);
plotall(pattern, adduct)

nontarget documentation built on May 2, 2019, 2:32 a.m.