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

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.