Premium
A Combined Application of Reaction Prediction and Infrared Spectra Simulation for the Identification of Degradation Products of s ‐Triazine Herbicides
Author(s) -
Kostka Thomas,
Selzer Paul,
Gasteiger Johann
Publication year - 2001
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/1521-3765(20010518)7:10<2254::aid-chem2254>3.0.co;2-#
Subject(s) - triazine , degradation (telecommunications) , identification (biology) , infrared , infrared spectroscopy , computer science , biological system , chemistry , environmental science , computational chemistry , organic chemistry , physics , optics , telecommunications , biology , botany
Substance identification in analytical chemistry is usually performed by comparing an experimental spectrum with a reference spectrum. Especially in environmental chemistry, reference spectra from databases are only available for a limited number of compounds. The combination of the reaction prediction system EROS and of infrared spectra simulation is a powerful tool for computer‐assisted substance identification. First, possible degradation products 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. The method is demonstrated with the example of s ‐triazine herbicides.