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Table 1 XCMS methods and their respective parameters optimized by IPO

From: IPO: a tool for automated optimization of XCMS parameters

XCMS method

Parameters

xcmsSet(method = ‘centWave’)

min peakwidth, max peakwidth, ppm, mzdiff

xcmsSet(method = ‘matchedFilter’)

fwhm, step, steps, snthresh, mzdiff

retcor(method = ‘obiwarp’)

profStep, gapInit, gapExtend

group(method = ‘density’)

bw, mzwid, minfrac