Table 2. Statistically Relevant Compounds Found Using MS-DIAL and patRoon^a.

								post-hoc p-values			ANOVA
chemical name	rt (min)	m/z**	LC mode	IL	HMDB category	PubChem pathways	library/database/suspect list	MCI-AD	ND-AD	ND-MCI	p-value
valine	6.99	118.0862	HILIC (+)	1	exogenous	yes	PCL/AD-database	0.9991	0.0320*	0.0293*	0.0156*
proline	6.93	116.0706	HILIC (+)	1	endogenous	yes	PCL/AD-database	0.1432	0.7350	0.0303*	0.0325*
N-acetylhistidine	8.14	198.0872	HILIC (+)	2a	endogenous, exogenous	no	MSDIAL-MSPs	0.4226	0.3859	0.0374*	0.0477*
3-hydroxybutanoic acid (BHBA)	5.92	103.0396	HILIC (−)	1	endogenous	yes	MSDIAL-MSPs	0.0042*	0.0150*	0.8637	0.0030*
indole-3-acetic acid (IAA)	13.66	176.0706	RPLC (+)	1	endogenous	yes	PCL/AD-database/SC20/HMDB-CSF	0.7248	0.0390*	0.0064*	0.0061*
4-hydroxyphenyl lactic acid (4-HPLA)	6.46	181.0495	HILIC (−)	2a	endogenous, exogenous	no	MSDIAL-MSPs	0.9935	0.0574	0.0455*	0.0285*
adenine	3.42	136.0617	HILIC (+)	1	endogenous	yes	MSDIAL-MSPs	0.9958	0.0213*	0.0174*	0.0091*
cytosine	5.90	112.0505	HILIC (+)	2a	endogenous	yes	MSDIAL-MSPs	0.0216*	0.6122	0.1575	0.0253*
galacturonic acid	12.24	193.0342	HILIC (−)	1	endogenous	yes	MSDIAL-MSPs	0.9534	0.0753	0.0403*	0.0305*
threonic acid	10.48	135.0291	HILIC (−)	1	endogenous	no	MSDIAL-MSPs	0.4707	0.3345	0.0361*	0.0457*
cotinine	1.76	177.1021	HILIC (+)	1	endogenous	no	MSDIAL-MSPs	0.0915	0.8744	0.0320*	0.0284*
diazepam	17.11	285.0787	RPLC (+)	2a	exogenous	no	MSDIAL-MSPs	0.0373*	0.6052	0.2429	0.0447*

^aOnly Level 1 and Level 2a annotations are included. *p-value < 0.05. **Adducts were [M + H]⁺ for (+) and [M – H]⁻ for (−) mode. IL: identification level. See Tables S8–S10 and Figure S11 for detailed information.