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

  • Meiler J
  • Will M
  • 1

    Readers

    Mendeley users who have this article in their library.
  • N/A

    Citations

    Citations of this article.

Abstract

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
atoms.

Author-supplied keywords

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

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

  • PMID: 11866596

Authors

  • Jens Meiler

  • Martin Will

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free