title: SIRS-SS: a system for simulating IR/Raman spectra. 1. Substructure/subspectrum correlation.
abstract: 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.
authors.affiliation: Institut de Topologie et de Dynamique des Systèmes, CNRS UPRES-A 7086, Université Paris 7, 1, rue Guy de la Brosse, 75005 Paris, France.
authors.forename: J
authors.initials: J
authors.lastname: Yao
authors.forename: B
authors.initials: B
authors.lastname: Fan
authors.forename: J P
authors.initials: JP
authors.lastname: Doucet
authors.forename: A
authors.initials: A
authors.lastname: Panaye
authors.forename: S
authors.initials: S
authors.lastname: Yuan
authors.forename: J
authors.initials: J
authors.lastname: Li