Table 1.

Computed chemometric validation parameters of the model.

S/N	Chemometric validation parameters	Description	Threshold value	Calculated value	Comments
1.	R2	Co-efficient of determination for internal validation (Training set)	≥0.6	0.802	goodness-of-fit
2.	R2Ext	Co-efficient of determination for external validation (test set)	≥0.5	0.773	good predictivity
3.	R2adj	Adjusted R-squared	>0.6	0.767	goodness-of-fit
4.	Q2cv	Cross-Validation Co-efficient	>0.5	0.693	Passed and model is acceptable
5.	R2-Q2cv	Difference between R2 and Q	≤0.3	0.109	Passed and model is acceptable
6.	Friedman LOF	Friedman LOF	-	0.406	statistically significance
7.	χ2	Chi-squared	<0.5	0.026	good predictivity
8.	RMSE	Root-mean squared error	≤1.0	0.448	good predictivity
9.	cR2p	Coefficient of determination for Y-randomization	>0.5	0.714	Robustness
10.	NB	No. of Bootstrap Models	-	10,000	Good internal predictivity
11.	Biasˆ2	Bias or systematic errors	-	0.272	Good internal predictivity
12.	MSE	Mean square error	-	0.251	Good internal predictivity
13.	RMSEP	Root-mean squared error of prediction	-	0.50112	Good internal predictivity
14.	Variance	Variance or errors introduced by models	-	0.055	Good internal predictivity
15.	DF (5, 28)	Degree of Freedom	>2.09	33	statistically significance
16.	|r0ˆ2-r'0ˆ2|		<0.3	0.0512	Passed and model is acceptable
17.	k	slopes k (predicted against experimental activity) of the regression lines through the origin	0.85 < k < 1.15	1.022	Passed and model is acceptable
18.	k'	slopes k’ (experimental against predicted activity) of the regression lines through the origin	0.85 < k'<1.15	0.976	Passed and model is acceptable
19.	[(rˆ2-r'0ˆ2)/rˆ2]		<0.1	0.067	Passed and model is acceptable
20.	r2m	external predictability of the selected model	≥0.5 (or close to 0.5)	0.689	good external prediction
21.	[(rˆ2-r0ˆ2)/rˆ2]		<0.1	0.00067	statistically significance
22.	VIF	Variance Inflation Factor	<10	<2	orthogonal and statistical significance.
23.	t-test	t-Statistic value	>2	>10	statistically significance