A CONSTRAINTS GENERATOR IN STRUCTURAL DETERMINATION BY MICROCOMPUTER

被引：22

作者：

FROMANTEAU, DLG

GASTMANS, JP

VESTRI, SA

EMERENCIANO, VD

BORGES, JHG

机构：

[1] USP, INST QUIM, SAO PAULO, BRAZIL

[2] UNIV FED SAO CARLOS, DEPT QUIM, BR-13560 SAO CARLOS, SP, BRAZIL

来源：

COMPUTERS & CHEMISTRY | 1993年 / 17卷 / 04期

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1016/0097-8485(93)85016-6

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present a new expert system: a constraints generator for structure determination of natural products. The constraints that the system furnishes are: skeleton (reliability: 95%), large substructures (reliability: 98%) and their associated assignments (reliability: 90%) This system is intended for structure determination of carbon-rich compounds (sesqui-, di- and triterpenes, sterols etc.) for which most structures generators are not very effective. We also present a new algorithm that can avoid the combinatorial explosion during subspectrum/substructure analysis.

引用

收藏

页码：369 / 378

页数：10

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