Figure 4

Comparison of software. Q² values obtained using different software for the prediction of affinities based on PLS models, without variable selection, for the amine data set. Between one and ten latent variables were used and SIMCA (dashed line), UNSCRAMBLER (dash-dotted line), GOLPE (dotted line) and MATLAB (solid line) were used to both build the models and evaluate them by computing Q² values. The SIMCA Q² values are much higher than the other Q² values.