Spektren —a computer system for the identification and structure elucidation of organic compounds

The spectroscopic information system described consists of a data base of 30 000 nuclear magnetic resonance, infrared and mass spectracombined with a program containing functions for matching spectra and substructure search. Information retrieval with this program uses inverted files; sequential search and various functions for graphic and written output and updating are possible. Hardware configuration and data flow from spectrometers to an IBM 3032 computer are described. Results of matching spectra and substructure search and retrieval operations are presented.