Table 3.

Putative identification of 38 discriminatory volatile molecules for all six models.

Peak #	Putative identification	Putative molecular formula	Pa+ vs NCM	Sa+ vs NCM	Pa+/Sa+ vs NCM	Pa+ vs Sa+	Pa+ vs Pa−	Sa+ vs Sa−	CAS#	RI
1	Unknown	Unknown	—	—	↑	—	—	—	—	—
2	Ketone	C6H12O2	—	—	—	↓	—	—	—	—
3	2-butanone	C 4 H 8 O	↑**	↑**	↑*	↓	↑*	—	78-93-3	634
4	Ether	C4H6O	—	—	—	↑	—	—	—	635
5	2-methyl-2-butanol	C 5 H 12 O	—	—	—	↑	—	—	75-85-4	686
6	1-butanol	C 4 H 10 O	—	—	—	↓	—	—	71-36-3	717
7	Aromatic	C6H8O	↓	↑	↑	—	—	↑	—	734
8	Ether	C6H12O2	—	—	—	↑	—	—	—	744
9	Ketone	C6H12O	—	—	—	↑	—	—	—	743
10	Sulfur Containing	C20H42O2S	—	—	—	↑	—	—	—	788
11	Hydrocarbon	C15H30	↑*	—	↑	—	—	—	—	795
12	Ketone	C9H16O3	—	—	↑	—	—	—	—	826
13	Alcohol	C11H22O2	—	—	↑	—	—	—	—	841
14	Ester	C5H8O4	—	↑*	—	↓	—	↑	—	—
15	Hydrocarbon	C10H20	↑*	—	↑*	—	—	—	—	—
16	Nitrogen Containing	C12H25NO2	—	—	—	↓	—	—	—	—
17	Carboxylic Acid	C4H6O4	—	—	↑*	—	—	—	—	—
18	Ketone	C12H14O	—	—	↓	—	—	—	—	—
19	Alcohol	C4H10O3	—	—	—	↑	—	—	—	—
20	Hydrocarbon	C4H8	↑	—	—	—	↑**	—	—	—
21	Ester	C4H8O2	↑	—	—	—	—	—	—	—
22	Hydrocarbon	C8H18	—	↑	—	—	—	—	—	734
23	Alcohol	C5H12O	—	↑**	—	—	—	—	—	768
24	Alcohol	C16H14O	—	↓**	—	—	—	—	—	789
25	Hydrocarbon	C9H20	—	↑**	—	—	—	—	—	—
26	Ethyl acetate	C 4 H 8 O 2	—	—	—	—	↓**	—	141-78-6	638
27	2-butanol	C 4 H 10 O	—	—	—	—	↓*	—	78-92-2	686
28	3-methyl-2-butanone	C 5 H 10 O	—	—	—	—	↑*	—	563-80-4	700
29	Ester	C6H12O2	—	—	—	—	↑*	—	—	784
30	Hydrocarbon	C4H10	—	—	—	—	↑*	—	—	—
31	Aromatic	C8H10	—	—	—	—	↑*	—	—	—
32	Nitrogen containing	C10H15N	—	—	—	—	↓**	—	—	—
33	Ether	C4H6O	—	—	—	—	—	↑	—	—
34	Hydrocarbon	C7H16	—	—	—	—	—	↑	—	—
35	Ketone	C6H12O	—	—	—	—	—	↑	—	—
36	Ketone	C8H16O	—	—	—	—	—	↑	—	—
37	Aromatic	C14H22	—	—	—	—	—	↑	—	—
38	Ketone	C7H14O	—	—	—	—	—	↑**	—	—

Volatile molecules in bold have been previously reported in the literature in P. aeruginosa and/or S. aureus volatile metabolomics studies. RI; experimentally determined retention-index, Up; ↑, Down; ↓, based on mean peak area. p-value <0.05*, 0.01** considered statistically significant after Benjamini-Hochberg correction.