PREDICTION OF MASS-SPECTRA FROM STRUCTURAL INFORMATION

A system has been developed that simulates mass spectra. The modular design allows gradual incorporation of knowledge on mass spectral reaction types. Statistical analyses of instances of such reaction types provide evaluations for the important processes in the mass spectrometer. Such evaluation procedures for the processes of ionization and of alpha-cleavages are presented. A second system has been developed that automatically acquires knowledge about mass spectral reactions directly from experimental mass spectra. It provides a detailed scheme of the individual steps of fragmentations and rearrangements of an organic molecule in the mass spectrometer. Illustrative examples for the interpretation of mass spectra are given.