MONOREG - an expert system for structural elucidation of monoterpenes

被引：21
作者：
Ferreira, MJP
Rodrigues, GV
Emerenciano, VP
机构：
[1] Univ Sao Paulo, Inst Quim, BR-05513970 Sao Paulo, Brazil
[2] Univ Fed Minas Gerais, Dept Quim, ICEx, BR-30161000 Belo Horizonte, MG, Brazil
来源：
CANADIAN JOURNAL OF CHEMISTRY | 2001年 / 79卷 / 12期
关键词：
monoterpenes; C-13; NMR; structure elucidation; computer-aided analyses; expert system;
D O I：
10.1139/cjc-79-12-1915
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
This paper describes a new expert system denominated MONOREG for structural determination of monoterpenes. This system is composed of five programs capable of performing C-13 NMR spectra data analyses and analyses of systematic data from living organisms. At the end of this procedure, it shows the likely skeletons of the compound in question as well as the substructures compatible with the C-13 NMR data. The system was tested on the skeleton elucidation of 40 monoterpenes from a wide variety of structure types and exhibited excellent results in the skeleton prediction process.
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页码：1915 / 1925
页数：11
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