Fuzzy definition of molecular fragments in chemical structures
This paper presents a methodology for seeking the relationships between chemical substructures (molecular fragments) and spectral parameters using a computer collection data of molecular spectra. To establish the spectrum-structure correlations, the program has to search the chemical structure base in order to find compounds containing a given molecular fragment in the molecule. There exists no sole definition of a substructure, as it always depends on the type of problem dealt with. In the problem of structural identification, fuzzy definitions of substructures are applied, and their forms are imposed by the spectral methods used.
Debska
B
Department of Computer Chemistry, Rzeszow University of Technology, Poland. bjdebska@prz.rzeszow.pl
Guzowska-Swider
B