require(gcspikelite)
# paths and files
gcmsPath <- paste(find.package("gcspikelite"), "data", sep="/")
cdfFiles <- dir(gcmsPath,"CDF",full=TRUE)
# read data, peak detection results
pd <- peaksDataset(cdfFiles[1:2], mz=seq(50,550),
rtrange=c(7.5,8.5))
pd <- addXCMSPeaks(files=cdfFiles[1:2], object=pd,
peakPicking=c('mF'), snthresh=3, fwhm=4,
step=1, steps=2, mzdiff=0.5)
mp <- correlationAlignment(object=pd, thr=0.85, D=20,
penality=0.2, normalize=TRUE,
minFilter=1)
outList <- gatherInfo(pd, mp)
mtxD <- retFatMatrix(data=outList)
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