plothomol: Marks homologue series peaks in a scatterplot of retention...

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

Description

Given results from homol.search, a scatterplot of peaks within m/z and RT is generated with homologue series marked. Herein, homologue series receive a color code based on the mean m/z differences between adjacent peaks of a series; these differences are rounded up to the second digit.

Usage

plothomol(homol, xlim = FALSE, ylim = FALSE,plotlegend=TRUE,plotdefect=FALSE)

Arguments

homol	List of type homol produed by homol.search.
xlim	xlim=c(upper bound,lower bound), default = FALSE.
ylim	ylim=c(upper bound,lower bound), default = FALSE.
plotlegend	Should a listing of m/z differences within homologue series and the concommittant color codes been added to the plot? If not, set to FALSE.
plotdefect	Plot the mass defect instead of the m/z value.

Author(s)

Martin Loos

See Also

homol.search

Examples

data(peaklist);
data(isotopes)
homol<-homol.search(
	peaklist,
	isotopes,	
	elements=c("C","H","O"),
	use_C=TRUE,
	minmz=5,
	maxmz=120,
	minrt=2,
	maxrt=2,
	ppm=TRUE,
	mztol=3.5,
    rttol=0.5,
	minlength=5,
	mzfilter=FALSE,
	vec_size=3E6,
	spar=.45,
	R2=.98,
	plotit=FALSE
)
plothomol(homol,xlim=FALSE,ylim=FALSE,plotlegend=FALSE,plotdefect=FALSE);

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