Supplementary Table 1.

Details from LOOCV PLS-DA validation.

Measure	1 comps	2 comps	3 comps	4 comps	5 comps	6 comps	7 comps	8 comps
Accuracy	0.76271	0.77966	0.77966	0.79661	0.79661	0.77966	0.79661	0.77966
R2	0.30297	0.44752	0.4922	0.53222	0.56052	0.58769	0.62336	0.65369
Q2	0.16529	0.25991	0.29227	0.30281	0.28668	0.28188	0.27459	0.23037