A combined application of reaction prediction and infrared spectra simulation for the identification of degradation products of s-triazine herbicides

Substance identification in analytical chemistry is usually performed by co mparing an experimental spectrum with a reference spectrum. Especially in e nvironmental chemistry, reference spectra from databases are only available for a limited number of compounds. The combination of the reaction predict ion system EROS and of infrared spectra simulation is a powerful tool for c omputer-assisted substance identification. First, possible degradation prod ucts of a chemical are predicted and then the infrared spectra of all these compounds are simulated. Comparison of the simulated infrared spectra with experimental spectra allows one to identify the structure of compounds. Th e method is demonstrated with the example of s-triazine herbicides.