Table 1.

Identification of the top 5 descriptive features (heteroatom classes) for each category.

Substance Category	Heteroatom Class	Relative Occup. (%)	Substance Category	Heteroatom Class	Relative Occup. (%)
HFO	N1	32.57	VHGO	N1	33.66
	N1 S1	10.03		N1 S1	13.49
	N2 S1	9.32		O1	8.22
	N2	8.40		N2 S1	7.11
	N1 13C1	6.99		N1 O1	3.49
OGO	O1	34.48	SRGO	N1	45.50
	O1 13C1	7.61		N1 S1	20.29
	N2 O1 S2	7.38		N2 S1	6.56
	N1 O1	5.81		O1 S2	6.00
	N2 01 S1	4.12		N1 13C1	4.24