Table 2.

Cross-validation parameters obtained for each pairwise PLS-DA model

Time	PLS-DA model	R2X	R2Y	Q2	Permutation tests
					R2	Q2
24 h	DMF 0.1 μM vs. Vehicle Control	0.353	0.990	0.710	0.990	0.433
24 h	DMF 10 μM vs. Vehicle Control	0.351	0.989	0.586	0.988	0.470
96 h	DMF 0.1 μM vs. Vehicle Control	0.283	0.992	0.339	0.993	0.423
96 h	DMF 10 μM vs. Vehicle Control	0.324	0.997	0.576	0.993	0.389

R²X—variance explained by the X matrix, i.e., GC–MS data; R²Y—variance explained by the Y matrix, i.e., sample class; Q²—predictive power; R² and Q² (permutation tests)—goodness of fit of the permuted model