plotdefect | R Documentation |
Mass defect vs. m/z scatterplot of HRMS peaks, with specific m/z isotope differences highlighted.
plotdefect(pattern, elements = c("Br"))
pattern |
List of type pattern produced by |
elements |
Character string of an element for which the isotope m/z differences between two peaks detected by |
Here, mass defect is defined as the difference of m/z to the nearest integer from rounding.
rm.comp = FALSE
and rm.noncomp = FALSE
leads to no selection and thus no exclusion of anything.
Martin Loos
pattern.search
data(peaklist); peaklist<-rm.sat(peaklist,dmz=0.3,drt=0.1,intrat=0.015,spar=0.8,corcut=-1000,plotit=TRUE); peaklist<-peaklist[peaklist[,4],1:3]; 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 ); plotdefect(pattern,elements=c("N")); plotdefect(pattern,elements=c("Cl")); plotdefect(pattern,elements=c("Br")); plotdefect(pattern,elements=c("S")); plotdefect(pattern,elements=c("C")); plotdefect(pattern,elements=c("K")); # P has only one isotope, hence: # plotdefect(pattern,elements=c("P"));
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