Table 1.

Parameters that were applied for preprocessing tools.

Tool	Description	Parameter	Value
Warped peak detection	Mexican-wavelet based peak detection, which can be rerun locally (at certain RT).	FWHM	7
		SN	10
RISimple	Detects and tags retention indices based on heir characteristic spectra.	Ion filter	57, 71, 85, 99
Multiple profiling	Gives peaks across chromatograms a common TAG if they are similar.	Retention time window	20–35 s
Reference list	Annotates peaks that match reference spectra, uses dot-product.	RT Window	20 s