SIRS-SS: a system for simulating IR/Raman spectra. 2. Procedures and performance.
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.
Yao
Jianhua
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
Botao
B
Doucet
Jean-Pierre
JP
Panaye
Annick
A
Li
Jianfeng
J
Sun
Chuantao
C
Yuan
Shengang
S