Hi, I'm trying to match peaks between chromatographic runs. I'm able to match peaks when they are chromatographed with the same method, but not when there are different methods are used and spectra comes in to play.
While searching I found the ALS package which should be usefull for my application, but I couldn't figure it out. I made some dummy chroms with R, which mimic my actual datasets, to play with, but after looking at the manuals of ALS, I'm affraid I can't get the job done. Can someone put me on the right way? Here is my code to generate the dummy chroms, which also plots the 2 chroms and the spectra of the 3 peaks: #2D chromatogram generation par(mfrow=c(3,1)) time <- seq(0,20,by=0.05) f <- function(x,rt) dnorm((x-rt),mean=0,sd=rt/35) c1 <- f(time,6.1) c2 <- f(time,5.6) c3 <- f(time,15) plot(c1+c2+c3~time,type="l",main="chrom1") #spectrum generation spectra <- function(x,a,b,c,d,e) a + b*(x-e) + c*((x-e)^2) + d*((x-e)^3) x <- 220:300 s1 <- spectra(x,(-194.2),2.386,(-0.009617),(1.275e-05),0) s2 <- spectra(x,(-1.054e02),1.3,(-5.239e-03),(6.927e-06),-20) s3 <- spectra(x,(-194.2),2.386,(-0.009617),(1.275e-05),20) chrom1.tot <- data.frame(time,outer(c1,s1,"*")+outer(c2,s2,"*")+outer(c2,s2,"*")) names(chrom.tot)[-1] <- x #generation of chromatogram 2 c1 <- f(time,2.1) c2 <- f(time,4) c3 <- f(time,8) plot(c1+c2+c3~time,type="l",main="chrom2") chrom2.tot <- data.frame(time,outer(c1,s1,"*")+outer(c2,s2,"*")+outer(c2,s2,"*")) names(chrom.tot)[-1] <- x plot(s1~x,type="l",main="spectra") lines(s2~x,col=2) lines(s3~x,col=3) Thanks for your time Kind Regards Bart -- View this message in context: http://www.nabble.com/Chromatogram-deconvolution-and-peak-matching-tp22057592p22057592.html Sent from the R help mailing list archive at Nabble.com. ______________________________________________ R-help@r-project.org mailing list https://stat.ethz.ch/mailman/listinfo/r-help PLEASE do read the posting guide http://www.R-project.org/posting-guide.html and provide commented, minimal, self-contained, reproducible code.
