Tab. 6.

Results of validation based on randomization.

Process randomization
Models with topological, structural and thermodynamic descriptors
Model No.	Statistical tool	R2	R	Rr	Rr2	cRp2
A1	GFA-linear	0.889	0.943	0.531	0.282	0.735
A2	GFA-spline	0.919	0.959	0.533	0.284	0.764
A3	G/PLS-linear	0.856	0.925	0.669	0.448	0.591
A4	G/PLS-spline	0.906	0.952	0.808	0.653	0.479
Models with spatial, electronic and thermodynamic descriptors
Model No.	Statistical tool	R2	R	Rr	Rr2	cRp2
B1	GFA-linear	0.824	0.908	0.467	0.218	0.707
B2	G/PLS-linear	0.839	0.916	0.671	0.450	0.571
B3	G/PLS-spline	0.865	0.930	0.778	0.605	0.474
Models with combined set of descriptors
Model No.	Statistical tool	R2	R	Rr	Rr2	cRp2
C1	GFA-linear	0.935	0.967	0.646	0.417	0.696
C2	GFA-spline	0.925	0.962	0.715	0.511	0.619
C3	G/PLS-linear	0.883	0.940	0.686	0.471	0.603
C4	G/PLS-spline	0.919	0.959	0.795	0.632	0.514
Model randomization
Model No.		R2	R	Rr	Rr2	cRp2
A2		0.919	0.959	0.379	0.144	0.844
A3		0.856	0.925	0.058	0.003	0.854
A4		0.906	0.952	0.12	0.014	0.899
C1		0.935	0.967	0.368	0.135	0.865
C2		0.925	0.962	0.377	0.142	0.851
C4		0.919	0.959	0.113	0.013	0.913