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| 饱和醇定量结构-保留相关研究中人工神经网络的应用 | |
| 引用本文： | 郭伟强,卢鸯,郑小明.饱和醇定量结构-保留相关研究中人工神经网络的应用[J].分析化学,2001,29(4):416-420. |
| 作者姓名： | 郭伟强 卢鸯 郑小明 |
| 作者单位： | 1. 浙江大学化学系, 2. 浙江省丝绸科学研究院, 3. 浙江大学化学系，杭州 310028 |
| 基金项目： | 浙江省自然科学基金资助项目 |
| 摘 要： | 以拓扑指数（分子连接性指数）为结构描述符，用人工神经网络技术建立了醇类化合物的结构与色谱保留值的相关性模型。研究了网络构造对模型稳定性的影响，考察了模型在单一固定相上及固定相上的适应性。与多元线性回归法相比较，人工神经网络模型具有更好的预测结果，但外推能力较弱。 |
| 关 键 词： | 定量结构－保留相关 饱和醇 气相色谱 分子结构 保留参数 人工神经网络 拓扑指数 |
The Application of Artificial Neural Networks in the Study of Quantitative Structure-Retention Relationships for Saturated Alcohols |
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| Guo Weiqiang,Lu Yang,Zheng Xiaoming.The Application of Artificial Neural Networks in the Study of Quantitative Structure-Retention Relationships for Saturated Alcohols[J].Chinese Journal of Analytical Chemistry,2001,29(4):416-420. | |
| Authors: | Guo Weiqiang Lu Yang Zheng Xiaoming |
| Abstract: | A model of artificial neural network (ANN) about the relationship between the structure of alcohols and their chromatographic retention indices has been set by means of topological indices. The influence of the network structrue for the stability of the model has been studied, and the compatibility of the model for mono stationary phase and multiple stationary phases has also been investigated. Compared with multiple linear regression (MLR) method, the model of ANN is better than MLR in prediction, but worse in extrapolated ability. |
| Keywords: | Quantitative structure-retention relationships gas chromatography artificial neural network topological index |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ | |