profparam <- list(step = 0.01)
xset <- xcmsSet(files=mzdatafiles, method = "centWaveWithPredictedIsotopeROIs", ppm = 2, verbose.columns = TRUE, noise = 30000, snthresh = 25, peakwidth = c(20,240), integrate = 1, mzdiff=0.01, fitgauss=TRUE, BPPARAM = bpparam(), profmethod="bin", profparam=profparam, scanrange = c(495,2000))
xset <- group(xset, method= "density", mzwid=0.01, bw=60, minfrac=0.5)
xset2 <- retcor(xset, method="obiwarp", plottype = "deviation", profStep=0.01, response = 100)
xset2 <- group(xset2, method= "density", mzwid=0.01, bw=20, minfrac=0.5)
xset3 <- retcor(xset2, method="obiwarp", plottype = "deviation", profStep=0.01, response = 100)
xset3 <- group(xset3, method= "density", mzwid=0.01, bw=10, minfrac=0.5)
xset4 <- fillPeaks(xset3, method="chrom", BPPARAM = bpparam())