THE QSRR STUDY OF POLYCYCLIC AROMATIC HYDROCARBONS BY USING ANN METHOD
Xiaotong ZHANG1,2Xin ZHANG1Qiang LI1Zhaolin SUN1Lijuan SONG1Ting SUN2
1. Liaoning Key Laboratory of Petrochemical Engineering,Liaoning Shihua University2. College of Sciences,Northeastern University
摘要：Quantitative structure–retention relationship（QSRR）study was performed for predicting the gas chromatography retention indices of 96 polycyclic aromatic hydrocarbons（PAHs）on SE-52 capillary columns.First,descriptors were calculated using Materials Studio（MS）software.Then the best-fitting descriptors were selected by using stepwise multiple linear regression（SW-MLR）.Then QSRR models were built by adopting multiple linear regression（MLR）and back propagation-artificial neural network（BP-ANN）.The results showed prediction correlation coefficient R of 0.9971and 0.9976 for MLR and BP-ANN respectively.
会议名称：
第十五届北京分析测试学术报告会暨展览会（BCEIA 2013）
会议时间：
2013-10-23
会议地点：
Beijing,China
- 专辑：
工程科技Ⅰ辑
- 专题：
化学
- 分类号：
O657.71
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