Computerized search system based on digitized infrared spectra

During previous work with the chemical information systems 1] we became aware of the shortcomings of the classical IR spectral data banks, consisting of the positions of the characteristic peaks only. Due to this fact and also because better IR data files with digitized spectra are rare and expensive, hardware and software for the digitization of the IR spectra had to be developed in our laboratory. It was employed for the generation of digitized IR spectral data files which were used with success in the analysis of polymers 2]. The existing search system 1] was further developed and upgraded. In the present version, the user can constantly update not only the spectral files, but also the inverted files of peak positions, needed during the search. The system was tested in routine industrial analysis and can be compared favourably with the existing commercialized IR search systems.

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Suchsystem für digitalisierte IR-Spektren mit Hilfe des Computers