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chroma
2009 Feb 17
2
Chromatogram deconvolution and peak matching
...ch 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),(1.275...