SGMS Meeting 2000

Computer-aided spectra interpretation for structure elucidation and structure verification

Ernö Pretsch, Bernhard Seebass, Patrick Fontana
Swiss Federal Institute of Technology (ETH), Universitätsstrasse 16, CH-8092 Zürich, Switzerland

Renate Bürgin Schaller, Pius Portmann
Upstream Solutions GmbH, CH-6052 Hergiswil

The computer-aided generation of all possible isomers from a given molecular formula and pieces of structural information is the only fully reliable step of automatic structure elucidation. Such programs are important quality control tools because they prevent the loss of valid alternative solutions. Their further benefit is an increase of productivity since during the structure elucidation process they keep track of the number and kind of possible isomers and thus help to design the most relevant experiments.

Computer programs testing the compatibility of expected structures with measured 1H NMR, 13C NMR, IR and mass spectra have been developed. They can be used to automatically rank generated structures or check the compatibility of an expected structure with the measured spectra. Their speed of the order of ca. 50 ms/spectrum is high enough to rank several ten thousands of structures or even interpret spectra faster than they are produced.