Abstract
Using an amino column (Supelcosil LC-NH2) and different mixtures of acetonitrile-water, quantitative structure-retention relationship models are discussed. These models are based on computed molecular descriptors representing numerically structured features of some saccharides. The obtained results are underlining the lipophilicity/hydrophilicity balance, and how this is controlling the separation of the saccharides. The resulting models ensued are characterized by a highly predictive capacity evaluated through a series of representative statistical indices (R2, Q2, SDEC, SDEP, s, and F). Moreover, using genetic algorithms for selection of the most important descriptors in the model, one-, two-, and three-descriptor models were selected and the contribution of each one was explained. As the majority of the selected descriptors is highly related to the functional groups existing in the molecule and to the effects caused by their presence, the retention mechanism involved in the chromatographic process appears to be mainly controlled by polar interactions.
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