NEW ASPECTS OF QUANTITATIVE STRUCTURE RETENTION RELATIONSHIPS IN CHROMATOGRAPHY

The usual task of quantitative structure-retention relationships (QSRR) in chromatography is to predict retentions, whereas in spectroscopy the resulting spectra are used for structure elucidation. It is shown that if an equation with a good correlation is found, QSRR can also be used for a similar purpose, with consideration of exceptions from the rule. Equations for the dependence of the retention in gas, high-performance liquid and thin-layer chromatography on molecular mass and selected structural fragments of eighteen benzodiazepines are proposed. Any deviation from the rule is connected with a given influence of a neighbour on the corresponding structural fragment atoms. A new quantity given to fragment evaluation is used for considering the intramolecular group influences.