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Eur. J. Mass Spectrom. DOI: 10.1255/ejms.549

MASSIS: A Mass Spectrum Simulation System 1. Principle and Method

HaiFeng Chen,a,b BoTao Fan,a* HaiRong Xia,b Michel Petitjean,a ShenGang Yuan,b Annick Panayea and Jean-Pierre Douceta
aITODYS, CNRS UMR 7086, Universit Paris 7, 1, rue Guy de la Brosse, 75005 Paris, France. E-mail:
bKey Laboratory of Computer Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, 200032, PR China

ABSTRACT:
A mass spectrum simulation system was developed. The simulated spectrum for a given target structure is computed based on the cleavage knowledge and statistical rules established and stocked in pivot databases: cleavage rule knowledge, function groups, small fragments and fragment-intensity relationships. These databases were constructed from correlation charts and statistical analysis of large population of organic mass spectra using data mining techniques. Since 1980, several systems were proposed for mass spectrum simulation, but in present there is no any commercial software available. This shows the complexity and difficulties in the development of a such system. The reported mass spectral simulation system in this paper could be the first general software for organic chemistry use

Keywords: mass spectra, computer simulation system, knowledge databases, cleavage rules, classification, peak intensities, statistical intensities, FREL (fragment reduced to environment that is limited)

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