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Automatic spectra interpretation, structure generation, and ranking
Patrick Fontana1, Ernö Pretsch
1Laboratory for Organic Chemistry, Swiss Federal Institute of Technology, ETH Hönggerberg, CH-8093 Zürich, Switzerland.
Journal of Chemical Information and Computer Sciences
|June 28, 2002
Abstract:
A new rule-based spectra interpretation system is described. It directly processes spectral files generated by spectrometers. Its internal information representation and the simultaneous use of several spectroscopic methods allow for the achievement of both high reliability and good performance. For small and medium sized molecules, the new program is capable of automatically reducing the solution space to under 3%.