Table 2.

Statistical metrics for the QSAR PLS-DA model

	CALIBRATION		VALIDATION		EXTERNAL VALIDATION
CLASS	RB	NRB	RB	NRB	RB	NRB
N	284	553	72	146	479	191
NMISCLASS	34	93	12	19	69	38
ME (%)	11.97	16.81	16.67	13.01	14.405	19.89
TP	0.88028	0.83183	0.8333	0.86986	0.80105	0.85595
FP	0.16817	0.11972	0.13014	0.16667	0.14405	0.19895
TN	0.83183	0.88028	0.86986	0.83333	0.85595	0.80105
FN	0.11972	0.16817	0.16667	0.13014	0.19895	0.14405
SENS	0.880	0.832	0.833	0.870	0.801	0.856
SPEC	0.832	0.880	0.870	0.833	0.856	0.801
R	0.6457		0.6530		0.6063
RMSE	0.361516		0.356293		0.3676

N: number of substances in each class.

N_misclass: number of misclassifed substances.

ME (%): misclassification error;

TP: true positive;

FP: false positive;

TN: true negative;

FN: false negative;

Sens: sensitivity;

Spec: specificity.

R: Pearson’s correlation coefficient for calibration, validation, and external validation.

RMSE: root mean square error for calibration, validation, and external validation.