Finding the 3D structure of a molecule in its IR spectrum

被引：43

作者：

Gasteiger, J

Schuur, J

Selzer, P

Steinhauer, L

Steinhauer, V

机构：

[1] Computer-Chemie-Centrum, Institut für Organische Chemie, Universität Erlangen-Nürnberg, D-91052 Erlangen

来源：

FRESENIUS JOURNAL OF ANALYTICAL CHEMISTRY | 1997年 / 359卷 / 01期

关键词：

Infrared Spectrum; Structure Identification; Elucidation Problem; Counterpropagation Network;

D O I：

10.1007/s002160050534

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

Based on a novel representation of the three-dimensional structure of molecules, the relationships between compounds and their infrared spectra are condensed into a counterpropagation network. Such a network can be used for the simulation of an infrared spectrum and thus provide infrared spectra for candidates in structure identification and elucidation problems, On the other hand, the counterpropagation network can also provide the three-dimensional structure of a compound on input of its infrared spectrum.

引用

页码：50 / 55

页数：6