Interpretation and Simulation of Mass Spectra


With FRANZ the occurece of fragmentations and rearrangements in the mass spectrometer can be automatically derived. With this a knowledge base of mass spectroscopic processes can be built. MASSIMO is capable to use this knowledge base and simulated mass spectra for organic compounds.


Mass spectra play an important role in deducing the structure of organic compounds. In order to analyze mass spectra more efficiently we have developed the system FRANZ (Fragmentation and Rearrangement ANalyZer). Using the structure of an organic compound, its mass spectrum and a set of reaction types, the fragmentation scheme for the given structure is derived. Using intensities of the experimental mass spectrum each reaction is assigned a reaction probability and stored in a reaction database. This database can then be used to generate classifiying fragmentation rules that can evaluate the reactivity of a mass spectroscopic process with statistical methods or neural networks.

To simulate mass spectra the system MASSIMO (MAss Spektra SIMulatOr) applies these reaction rules to a structure, calculates the fragmentation scheme and reaction probabilities, and converts them into a simulated mass spectrum.


  1. J. Gasteiger, W. Hanebeck, K.-P. Schulz,
    Prediction of Mass Spectra from Structural Information,
    J. Chem. Inf. Comput. Sci., 1992, 32, 264 - 271.
  2. J. Gasteiger, W. Hanebeck, K.-P. Schulz, S. Bauerschmidt, R. Höllering,
    Automatic Analysis and Simulation of Mass Spectra,
    in: "Computer-Enhanced Analytical Spectroscopy", Vol.4, Ed. C. L. Wilkins,
    Plenum Press, New York, 1993, 97-133.


R. Höllering, Dissertation 1998, Erlangen.