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The retention (log k) of an heterogeneous set of phenols separated by reversed phase chromatography (RP  HPLC) on a Partisil ODS column by using isochratic elution with methanolwater has been correlated to analytical condition ( temperature T; volume fraction, ∆ , of organic co-solvent) and Moriguchi n-octanol / water partition coefficient calculated with DRAGON software for molecular modeling. The DUPLEX algorithm was used to split the original data set into a tr aining set (40 objects) and a validation set (26 objects). The proposed model, which fulfils the assumptions of a linear statistical model with fixed effects, is robust, and has internal predictivity not too dissimilar from fitting power. The model is also predictive for objects not used in the model development (statistical external validation on validation set objects).

synthèse

Modélisation de la Rétention de Phénols Séparés par CLHP - PI avec une Phase Mobile Méthanol - Eau = Modelling the Retention of Phenols Separated by RP - HPLC with a Methanol - Water Mobile Phase