Table 4.

Prediction model of O2PLS-DA built with HPLC-ESI-HRMS data.

	MS Mode	R2	Q2	RMSECV	P2-group 1 **	P2-group 2 **	P2-group 3 ***
O2PLS-DA	Negative mode	1.00	0.84	0.19	0.70	0.80	0.80
	Positive mode	1.00	0.70	0.26	0.60	0.60	0.60

* Training group was composed of the following extracts: No activity (n): 1, 43, 10, 12, 14, 23, 54 and dual inhibitors (b): 40, 41, 56, 57; ** Validation groups were composed of the following extracts not included in the training of the model: Group 1-(n): 13, 15, 26, 25, 53, 52 and (b): 66, 67, 49, 46; Group 2-(n): 13, 25 and (b): 58, 60, 19, 42 46; *** Validation group 3 was composed of the following extracts not included in the training of the model plus additional samples with anti-inflammatory properties that were not included in the model training (inhibitors only of 5-LOX (l) or only COX-1 (c) to check if there were false positive results). Group 3-(n): 13, 15, 25; (l): 9, 29, 22; (c): 24; (b): 19, 42, 46; Q²: Cross validation; P²: External validation.