. 2014 Nov 7;9(11):e112445. doi: 10.1371/journal.pone.0112445

Table 4. Confirmed metabolites.

Analytical Platform	Metabolite	Feature ID	HMDB ID [61]	Fold Change (ASD/TD)	p-value (ASD vs. TD)	FDR	SVM Rank	PLS Rank
HILICpos	homocitrulline	M190T512	HMDB00679	0.67	<0.001	0.059	1	1
C8neg	2-hydroxyvaleric acid	M117T127	HMDB01863	0.80	0.0289	0.53	33	26
HILICpos	cystine	M241T774	HMDB00192	0.91	0.0277	0.532	87	121
GCMS	aspartic acid	GCMS_aspartic.acid	HMDB00191	1.33	<0.001	0.086	34	14
HILICpos	isoleucine	M132T248	HMDB00172	0.76	0.0351	0.541	60	69
HILICpos	creatinine	M114T262	HMDB00562	0.88	0.0471	0.576	57	75
GCMS	serine	GCMS_serine	HMDB00187	1.16	0.00275	0.267	137	118
HILICneg	4-hydroxyphenyllactic acid	M181T66	HMDB00755	0.84	0.0344	0.541	47	11
GC-MS	citric acid	GCMS_citric.acid	HMDB00094	0.91	0.0492	0.580	84	16
GC-MS	glutamic acid	GCMS_glutamic.acid	HMDB00148	1.28	0.00144	0.188	15	47
GC-MS	lactic acid	GCMS_indol.3.lactate	HMDB00671	0.87	0.0181	0.457	55	52
C8neg	DHEA sulfate	M367T736	HMDB01032	2.55	0.00152	0.188	11	67
GC-MS	glutaric acid	GCMS_glutaric.acid	HMDB00661	1.36	0.00492	0.322	27	15
GC-MS	5-hydroxynorvaline	GCMS_X5. Hydroxy norvaline.NIST	HMDB31658	1.27	0.0457	0.576	177	163
GC-MS	heptadecanoic acid	GCMS_heptadecanoic.acid.NIST	HMDB02259	0.81	0.0270	0.527	135	110
GC-MS	5-aminovaleric acid lactam	GCMS_X5.aminovaleric.acid.lactame	HMDB11749	2.43	0.00211	0.22	127	62
GC-MS	succinic acid	GCMS_succinic.acid	HMDB00254	1.11	0.0457	0.576	175	164
GC-MS	myristic acid	GCMS_myristic.acid	HMDB00806	0.76	0.00892	0.371	24	27
GC-MS	2-hydroxyvaleric acid	GCMS_X2.hydroxyvaleric.acid	HMDB01863	1.41	0.0406	0.564	179	171
GC-MS	methylhexadecanoic acid	GCMS_methylhexadecanoic.acid	NA	0.82	0.0399	0.564	160	120
GC-MS	3-aminoisobutyric acid	GCMS_X3.aminoisobutyric.acid	HMDB02166	1.19	0.0473	0.576	176	176

Statistically significant metabolites from the 61-sample training set with chemical structures confirmed by LC-HRMS-MS or GC-MS.