Konyayev D. Methods of data analysis and chemical informatics for investigating complex formation in solutions and on a surface of chemically modified silicas

Protolytic and complexation equilibria on the surfaces of complexing chemically modified silicas (CCMS), methods of data analysis theory. Development, computer implementation and test of methods of data analysis theory and chemical informatics as applied to investigating complexation in solutions and on surfaces of CCMS. The methods of research are the methods of data analysis theory and mathematical simulation. The numerically stable and robust algorithms for the determination of stability constants and intensity factors of complexes have been proposed. The advantages of robust estimates and novel tools of data analysis in comparison with common statistical procedures have been shown. Models of equilibria in solutions and on surfaces of some specimens of CMCS were found on the base of data obtained by methods of spectrophotometry, pH-metric titration and solubility. The data base containing information on the properties of CMCS was constructed, the method for fuzzy classification of incomplete data about properties of substances and materials was proposed. The automatic system for the description of physico-chemical properties of CMCS was created. The use of the system gave the meaningful information about physico-chemical properties of aminosilicas and the influence of solvents on stability constants of metal complexes fixed on silica surfaces. The fields of usage are quantitative physicochemical analysis, coordination and surface chemistry.