A Connection Index Program for the Chromatographic Identification of Aromatic Compounds

摘要

The analytical and physicochemical functions in chromatography merge harmoniously in the central task of identifying separated substances. Chemical identification means primarily constructing a model that reflects the molecular mechanism or, at least, accurately describes the empirical relationship between the experimental quantities. At present, many aspects of identification are handled by means of sorption-structure correlations between the chromatographic retention parameters and the structural characteristics of the compounds. When one considers correlations in the structure-retention system, particular importance attaches to methods of translating molecular structures into unified characteristic structural descriptors, which are expressed by numerical indices. Chemical graph theory [1] is used, in which the structural formula of the compound is expressed by a mathematical graph. Any molecular graph can be represented either as a matrix or as a polynomial or else as a numerical (topological) index [2].