nontarget (version 1.9)

plothomol: Marks homologue series peaks in a scatterplot of retention time (RT) vs. m/z

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.

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);