Figure 2From: Unbiased descriptor and parameter selection confirms the potential of proteochemometric modellingExternal predictions for amine data set. External predictions for amine data set sorted according to growing values of pK i . The figure shows the experimental pK i values (dashed line) and the mean value of the predicted pK i values (solid line) with a 95 % confidence interval (dotted lines). The predictions shown in the figure are from the PLS modelling after variable selection using PLSfilter. The results indicate that the high and low pK i values are hard to predict.Back to article page