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New Strategy of Mass Spectrum Simulation Based on Reduced and Concentrated Knowledge Databases

Abstract A new strategy for mass spectrum simulation is proposed based on the analysis of different reported techniques and developed software packages. This new strategy consists of using four pivot knowledge databases: functional groups, fragmentation pathways, end‐point and pseudo end‐point fragments, and peak‐intensity relationships. The key database is the cleavage mode database, which was constructed by data mining of large mass spectra databases. An important advantage of this concentrated database is its rich information but largely reduced size compared with the databases used in other reported systems. Based on this new strategy, a mass spectrum simulation system, MASSIS, was developed, and the performance was evaluated by comparing the simulated spectra with experimental data for a large population of molecules. The results show that this system possesses high performance. The average ratio of simulated spectra with respect to experimental ones is superior to 90% for all compounds taken together. The reported mass spectral simulation system in this paper could be the first general software for organic chemistry use. This paper was invited as a contribution to a special issue of the journal concerning Chemical Spectroscopy in China. It was presented at Sichuan University, Chengdu China, August 1–7, 2004; the 4th Conference for Worldwide Young Chinese Chemists.