3.3.2 Internal-validation and External-validation
Figure 16 (a) was plotted with the predicted values by LOO-CV and the
experimental λ values. The large Q 2(0.9825) and the good agreement between the predicted and experimentalλ further indicated the good stability of this model.
The λ data set is divided into the training set (487) and the
testing set (121). Results in Figure 16 (b) indicated that the predictedλ were in good agreement with the experimental λ values of
ILs. The statistical parameters listed in Table 5 showed that theR 2 of training set and testing set were 0.9806
and 0.9834, and the AARD were 1.292 % and 1.146 %,
respectively, which further proved the predictability of this λmodel.