Automatic identification of terpenoid skeletons by feed-forward neural networks

Emerenciano VP; Alvarenga SAV; Scotti MT; Ferreira MJP; Stefani R; Nuzillard JM

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Automatic identification of terpenoid skeletons by feed-forward neural networks

机译：前馈神经网络自动识别萜类骨架

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Feed-forward neural networks (FFNNs) were used to predict the skeletal type of molecules belonging to six classes of terpenoids. A database that contains the C-13 NMR spectra of about 5000 compounds was used to train the FFNNs. An efficient representation of the spectra was designed and the constitution of the best FFNN input vector format resorted from an heuristic approach. The latter was derived from general considerations on terpenoid structures. (c) 2006 Elsevier B.V. All rights reserved.

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《Analytica chimica acta》 |2006年第2期|共10页
作者
Emerenciano VP; Alvarenga SAV; Scotti MT; Ferreira MJP; Stefani R; Nuzillard JM;
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正文语种 eng
中图分类分析化学;
关键词
artificial neural networks; C-13 NMR; spectroscopy; terpenoids; steroids; CHEMICAL-SHIFT PREDICTION; ASSISTED STRUCTURE ELUCIDATION; C-13 NMR; ARTIFICIAL-INTELLIGENCE; STRUCTURAL ELUCIDATION; ACYCLIC ALKENES; CARBON-ATOMS; PROGRAM; SYSTEM; SPECTROSCOPY;

机译：人工神经网络;C-13 NMR;光谱学;萜类化合物;类固醇;化学位移预测;辅助结构电泳;C-13 NMR;人工智能;结构电泳;非环烯烃;碳原子;程序;系统;光谱;

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1. Automatic identification of terpenoid skeletons by feed-forward neural networks [J] . Emerenciano VP, Alvarenga SAV, Scotti MT, Analytica chimica acta . 2006,第2期

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Automatic identification of terpenoid skeletons by feed-forward neural networks

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