MASSIS: a mass spectrum simulation system 1. Principle and method.
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
Chen
HaiFeng
H
ITODYS, CNRS UMR 7086, Université Paris 7, 1, rue Guy de la Brosse, 75005 Paris, France.
Fan
BoTao
B
Xia
HaiRong
H
Petitjean
Michael
M
Yuan
ShenGang
S
Panaye
Annick
A
Doucet
Jean-Pierre
JP