{G}enius: a genetic algorithm for automated structure elucidation from 13{C} {NMR} spectra.

  • Meiler J
  • Will M
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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. By means of artificial
neural networks a fast and accurate method for calculating the 13C
NMR spectrum of the generated structures exists. The method is implemented
and tested successfully for organic molecules with up to 18 non-hydrogen

Author-supplied keywords

  • Algorithms; Carbon Isotopes; Dioxins; Magnetic Res
  • Chemical; Neural Networks (Computer); Tyrosine

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  • PMID: 11866596


  • Jens Meiler

  • Martin Will

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