Tytuł pozycji:
A new approach to structure-retention relationships
The accuracy of two approaches for calculation of structure-retention relationships - "classical" (the descriptors are calculated for the basic structure) and "optimum" (the descriptors are calculated for a rotamer) - is compared in this work. The statistically greater accuracy of the 'optimum' approach confirms the possibility of rotation around s-bonds for the eight hydroxybenzoic acid derivatives during their adsorption in a C18 reversed-phase chromatographic column. It is demonstrated that stati-stically greater accuracy in QSRR calculations can be achieved when this possibility is taken into account.
