TABLE 4.

GNPS parameters

Feature-based molecular network parameter	Value
Precursor ion mass tolerance	0.02 Da
Fragment ion mass tolerance	0.02 Da
Minimum matched fragment ions	4
Maximum connected component size (beta)	100
Maximum shift between precursors	500 Da
Library search min matched peaks	4
Search analogs	Do search
Top results to report per query	1
Score threshold	0.7
Maximum analog difference	100.0 Da
Minimum peak intensity	0.0
Filter precursor window	Filter
Filter peaks in 50 Da window	Filter
Filter library	Filter
Normalization per file	Row sum normalization (per file sum to 1,000,000)
Aggregation method for peak abundances per group	Mean
PCoA	Bray-Curtis
Run dereplicator	Run