. Author manuscript; available in PMC: 2021 Dec 7.

Published in final edited form as: J Breath Res. 2019 Nov 19;14(1):016006. doi: 10.1088/1752-7163/ab433a

Table 2.

Tentative identifications of selected features from GC-MS analyses based on library comparisons of single Da resolution mass spectra.

OPLSDA order (of44)	Predicted chemical formula	Integer mass (Da)	Retention time(min)	Compound number(in figures 11– 12)

1	C10H22	142	11.126	1
8	C13H28	184	21.157	2
9	C8H18	114	21.733	3
10	C10H22	142	11.667	4
43	C10H22	142	18.662	5
2	C7H14O2	130	15.770	1
36	C6H12O	100	11.129	2
42	C7H16O	116	15.922	3
44	C4H8O	72	5.995	4