Original scientific paper

Application of Genetic Algorithms to Structure Elucidation of Halogenated Alkanes Considering the Corresponding 13C NMR Spectra

Thomas Blenkers ; Lehrstuhl für Analytische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany
Peter Zinn ; Lehrstuhl für Analytische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany

Abstract

A new approach for structure elucidation using genetic algorithms is introduced. In analogy to the genetic programming paradigm developed by Koza, the new concept supports genetic operations on hierarchically coded chemical line notations. The implementation of this concept consists of 5 steps. In the first step, a start population of chemical compounds is randomly generated. As the second step, physical properties of each compound of the population are predicted. The third step is the comparison of each individual property with the observed property of an unknown compound, resulting in the calculation of the fitness value for each generated compound. Depending on the fitness values, the candidates for the next generation are selected by a spinning wheel procedure during the fourth step. In the last step, these candidates are rearranged by genetic mutation and crossover to form the next generation. Steps 2 to 5 of the described procedure are repeated until the spectrum of one candidate is almost equal to the spectrum of the unknown compound within acceptable tolerances. The introduced concept was verified for halogenated alkanes.

Keywords

genetic algorithms; structure elucidation; ¹³C NMR spectra

Hrčak ID:

102666

URI

https://hrcak.srce.hr/102666

Publication date:

31.5.2004.

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