Table 4.

Parameter setting for pre-processing of LC-MS data using MZmine software (VTT Technical Research Centre, Finland).

Parameters	Details
Baseline correction	Mass Spectrometry (MS) level = 1 m/z bin width = 1 Asymmetric baseline corrector (smoothing = 100,000, asymmetry = 0.5)
Mass detection	Mass detector = centroid (noise level = 200)
Chromatogram builder	Min time span = 0.2 min Min height = 200 m/z tolerance = 1.0 mz or 2500 ppm
Peak detection	Filter width = 11
Isotopic peaks grouper	m/z tolerance = 1.0 mz or 2500 ppm Retention time (RT) tolerance = 0.2 min Monotonic shape Maximum charge = 1
Duplicate peak filter	m/z tolerance = 1.0 mz or 2500 ppm RT tolerance = 0.2 min
Normalization	Linear Normalization Peak measurement type = peak area
Alignment (Join aligner)	m/z tolerance = 1.0 or 2500 ppm Weight for m/z = 85 RT tolerance = 0.2 min Weight for RT = 15 Require same charge state
Gap filling	Same RT and m/z range gap filler m/z tolerance = 1.0 or 2500 ppm