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

@article{Meiler2001AutomatedSE,
  title={Automated Structure Elucidation of Organic Molecules from 13C NMR Spectra Using Genetic Algorithms and Neural Networks},
  author={Jens Meiler and Martin Will},
  journal={Journal of chemical information and computer sciences},
  year={2001},
  volume={41 6},
  pages={
          1535-46
        }
}
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 (13)C NMR spectrum… CONTINUE READING
Highly Cited
This paper has 36 citations. REVIEW CITATIONS

From This Paper

Figures, tables, and topics from this paper.

Citations

Publications citing this paper.
Showing 1-10 of 14 extracted citations

Artificial Neural Networks

Methods in Molecular Biology™ • 2009

References

Publications referenced by this paper.
Showing 1-10 of 24 references

Simulation of the 13 C Nuclear Magnetic Resonance Spectra of Ribonucleosides Using Multiple Linear Regres - STRUCTURE ELUCIDATION OF ORGANIC MOLECULES

D. L. Clouser, P. C. Jurs
J . Chem . Inf . Comput . Sci . • 2001

A COCON Analysis of Proton - Poor Heterocycles - Application of Carbon Chemical Shift Predictions for the Evaluation of Structural Proposels

M. Köck, J. Junker, W. Maier, M. Will, T. Lindel
Eur . J . Org . Chem . • 1999

Das CSEARCH - NMR - Datenbanksystem

W. Robien
Nachr . Chem . Technol . Lab . • 1998

COCON : From NMR Correlation Data to Molecular Constitution

T. Lindel, J. Junker, M. Köck
J . Mol . Model . • 1997