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Automated Structure Elucidation of Organic Molecules from 13 C NMR Spectra Using Genetic Algorithms and Neural Networks

2001; American Chemical Society; Volume: 41; Issue: 6 Linguagem: Inglês

10.1021/ci0102970

1520-5142

Jens Meiler, Martin Will,

Analytical Chemistry and Chromatography

The automated structure elucidation of organic molecules from experimentally obtained properties is extended by an entirely new approach. A genetic algorithm is implemented that uses molecular constitution structures as individuals. With this approach, the structure of organic molecules can be optimized to meet experimental criteria, if in addition a fast and accurate method for the prediction of the used physical or chemical features is available. This is demonstrated using 13C NMR spectrum as readily obtainable information. 13C NMR chemical shift, intensity, and multiplicity information is available from 13C NMR DEPT spectra. By means of artificial neural networks a fast and accurate method for calculating the 13C NMR spectrum of the generated structures exists. The approach is limited by the size of the constitutional space that has to be searched and by the accuracy of the shift prediction for the unknown substance. The method is implemented and tested successfully for organic molecules with up to 20 non-hydrogen atoms.