SIRS-SS: a system for simulating IR/Raman spectra. 1. Substructure/subspectrum correlation.
An IR/RAMAN spectra simulation system is reported. The development of this software was based on the substructure/subspectrum relationships established for four different structural classes: small molecules, special fragments, atom-centered FRELs, and bond-centered FRELs (FREL: Fragment centered on an Environment which is Limited). Four corresponding knowledge-bases (now, at a pilot stage) are constructed from usual correlation charts or data analyses of large populations of compounds using data mining techniques.
Yao
J
J
Institut de Topologie et de Dynamique des Systèmes, CNRS UPRES-A 7086, Université Paris 7, 1, rue Guy de la Brosse, 75005 Paris, France.
Fan
B
B
Doucet
J P
JP
Panaye
A
A
Yuan
S
S
Li
J
J