Ptediction of Gas Chromatographic Retention Index by Neural Network

Chinese Journal of Applied Chemistry ›› 1994, Vol. 0 ›› Issue (5): 54-59.

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Ptediction of Gas Chromatographic Retention Index by Neural Network

Zhang Xiangdong¹, Zhao Liqun², Zhang Guoyi²

1. Department of Chemistry, Liaoning University, Shenyang 110036;
2. Department of Polymer Chemical Engineering, Shenyang Institute of Chemical Technology, Shenyang

Received:1994-03-09 Revised:1994-05-10 Published:1994-10-10 Online:1994-10-10

Abstract

Abstract: A back-propagation neural network model has been trained to predict the gas chromatographic retention indices.A group of molecular descriptors which are proposed to represent molecular branching,cyclization and unsaturation has been used as inputted structural parameters.In 300 acyclic and cyclic alkanes,alkenes,alcohols,esters,ketones and ethers studied,the mean relative error of the predicted results was less than 2.83%.

Key words: as chromatography, gas chromatographic retention index, artificial neutral net-work, molecular descriptor

Zhang Xiangdong, Zhao Liqun, Zhang Guoyi. Ptediction of Gas Chromatographic Retention Index by Neural Network[J]. Chinese Journal of Applied Chemistry, 1994, 0(5): 54-59.

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Ptediction of Gas Chromatographic Retention Index by Neural Network

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