Skip to main content

Table 4 Parameter configurations for XCMS, MZmine, and MAVEN.

From: Quality evaluation of extracted ion chromatograms and chromatographic peaks in liquid chromatography/mass spectrometry-based metabolomics data

Methods Parameters
XCMS Method: "centWave"
Mass resolution = 40 ppm, peakwidth = c(5,50)
MZmine Chromatograph parameters:
Noise level = 10, m/z tolerance = 0.08 or 40 ppm, Min time span = 0.1 min.
Peak deconvoluted parameters:
Min peak height: 50, Peak duration time range: 0.1-1.0 min.
MAVEN Feature detection parameters:
Mass resolution = 40 ppm, Time resolution = 3 scans.
EIC processing parameters:
EIC smoothing = 5 scans, Max group RtT difference = 0.1 min.
Peak scoring parameters
Peak classifier model=default model, Min. Good peak/group = 1, Min. signal/Base line ratio = 2, Min. peak width = 5 scans, Min. signal/Blank ratio = 2.00, Min. peak intensity = 100 ions.