title: SIRS-SS: a system for simulating IR/Raman spectra. 2. Procedures and performance.
abstract: This paper is devoted to the description of procedures used in our IR/RAMAN spectrum simulation system, based on substructure/subspectrum correlations established between linked databases. The search is performed in the following order: small molecules/specific fragments/atom centered FRELs (FREL: FRagment centered on an Environment which is Limited)/bond focused FRELs. Comparative study with several reported methods has been carried out to show good performance of this software both for IR and RAMAN spectrum simulation.
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: Jianhua
authors.initials: J
authors.lastname: Yao
authors.forename: Botao
authors.initials: B
authors.lastname: Fan
authors.forename: Jean-Pierre
authors.initials: JP
authors.lastname: Doucet
authors.forename: Annick
authors.initials: A
authors.lastname: Panaye
authors.forename: Jianfeng
authors.initials: J
authors.lastname: Li
authors.forename: Chuantao
authors.initials: C
authors.lastname: Sun
authors.forename: Shengang
authors.initials: S
authors.lastname: Yuan