| 饱和醇结构-保留定量相关的人工神经网络模型 |
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| 引用本文： | 何池洋,黄存富,孙益民. 饱和醇结构-保留定量相关的人工神经网络模型[J]. 分析测试学报, 2003, 22(1): 21-23 |
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| 作者姓名： | 何池洋 黄存富 孙益民 |
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| 作者单位： | 1. 安庆师范学院化学系,安徽安庆246011
2. 安徽师范大学材料与科学学院,安徽芜湖241000 |
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| 基金项目： | 安徽省自然科学基金资助项目(00046509) |
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| 摘 要： | 以拓扑指数为结构描述符，用基于Levenberg-Marquardt优化的BP神经网络建立了醇类化合物的结构与色谱保留值的相关性模型，用于未知醇类化合物在SE－30和OV－3两根色谱柱上保留指数的同时预测，其学习速率优于文献中普通BP神经网络法，预测准确度与普通BP神经网络法接近，但优于多元线性回归法，因而是一种较好的预测有机化合物气相色谱保留指数的方法。
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| 关 键 词： | 结构－保留相关 饱和醇 人工神经网络 拓扑指数 气相色谱 保留指数 |
| 文章编号： | 1004-4957(2003)01-0021-03 |
| 修稿时间： | 2002-03-18 |
Model of Artificial Neural Network for Quantitative Structure-Retention Relations of Saturated Alcohols |
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| HE Chi _ yang,HUANG Cun _ fu,SUN Yi _ min. Model of Artificial Neural Network for Quantitative Structure-Retention Relations of Saturated Alcohols[J]. Journal of Instrumental Analysis, 2003, 22(1): 21-23 |
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| Authors: | HE Chi _ yang HUANG Cun _ fu SUN Yi _ min |
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| Affiliation: | HE Chi _ yang1,HUANG Cun _ fu1,SUN Yi _ min2 |
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| Abstract: | A model of back _ propagation artificial neural network based on Levenberg _ Marquardt algorithm for determining the relations between the structure of alcohols and their chromatographic retention indices has been set by means of topological indices. The model was used for the simultaneous prediction of retention indices of alcohols on SE _ 30 and OV _ 3 columns. The results showed that the method had higher training rate and equal accuracy in comparison with common BP artificial neural network,and better accuracy than that of multiple linear regression. Therefore, the model is a more satisfactory method for prediction of chromatographic retention indices of organic compounds. |
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| Keywords: | Structure-retention relations Saturated alcohols Artificial neural network Topological indices |
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