Table 7.

Validation of the models for the separation of the metabolites in urine and serum samples.

Phenotype Under Study	Samples	Models	N	A	R2Y	Q2Y	pcv ANOVA
TNMDD vs. HC	Serum	PLS-DA	32	2	0.767	0.595	6.24429e-005*
		OPLSDA	32	1+1+0	0.767	0.599	3.9984e-005*
	Urine	PLS-DA	19	2	0.485	0.024	0.9665
		OPLSDA	19	1+1+0	0.485	0.173	0.584
TNMDD on SSRI treatment for 2 weeks vs. HC	Serum	PLS-DA	24	2	0.832	0.662	0.00055*
	-	OPLSDA	24	1+1+0	0.832	0.595	0.00124*
	Urine	PLS-DA	22	2	0.628	0.450	0.0306*
	-	OPLSDA	22	1+1+0	0.628	0.425	0.0417*
TNMDD vs. TNMDD on SSRI treatment for 2 weeks	Serum	PLS-DA	33	2	0.493	0.303	0.0205
		OPLSDA	33	1+1+ 0	0.493	0.309	0.0301
	Urine	PLS-DA	14	2	0.597	0.157	0.7032
		OPLSDA	14	1+1+0	0.597	0.349	0.3734
Responder vs. non-responders to SSRI treatment for 2 weeks	Serum	PLS-DA	18	2	0.671	0.380	0.1578
		OPLSDA	18	1+1+0	0.671	0.333	0.2268
	Urine	PLS-DA	14	2	0.574	0.161	0.500
		OPLSDA	14	1+1+0	0.574	0.125	1.000
Adverse effect vs. no-adverse effect to SSRI treatment for 2 weeks	Serum	PLS-DA	17	2	0.626	0.294	0.2055
		OPLSDA	17	1+2+0	0.72	0.281	0.6890
	Urine	PLS-DA	12	2	0.464	-0.21	1.000
		OPLSDA	12	1+1+0	0.464	-0.164	1.000

Abbreviations: PLSDA = Partial Least Square Discriminant Analysis, OPLSDA = Orthogonal Projections to Latent Structures- Discriminant Analysis, N = sample size, A = number of principal components, R2Y = measure of the reliability of the model, Q2Y = measure of predictability of model, pCV ANOVA*= statistics for cross-validation.