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《Computers and Applied Chemistry》 2009-12
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QSPR modeling of mineral crystal lattice energy by BPNN

Zhang Yuntao~*,Zhao Xin and Cheng Zhengjun (Institute of Applied Chemistry,China West Normal University,Nanchong,637002,Sichuan,China)  
QSPR model of the lattice energy of mineral crystal was built by BPNN consisted of three layers,with the descriptors of Z~(*+)(effective nuclear charges on cations),Z~(*-)(effective nuclear charges on anions),r_+(Goldshmidt radius of cations),r_-(Goldshmidt radius of anions) and Z~(*+)/r_+ 86 samples of the mineral crystal were divided into training and test set as the literature.The coefficient of determination R~2 for the training set is 0.996 5 and for the test set is 0.995 2,which can be considered very satisfactory.In addition,the mean relative error MRE was within 1.63%and 1.85%for the training set and the test set respectively.The study showed that the descriptors in the model were of clear physical and chemical meaning and the predicting results were superior to those in literature evidently.
【CateGory Index】: O742
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【Secondary Citations】
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1 LIU Qian-jun1,LIU Ming-hua2,ZHAN Huai-yu3,LIU Meng-ru3(1.College of Environmental Science and Engineering,Guangdong University of Technology,Guangzhou,Guangdong 510090,China;2.College of Environment and Resources,Fuzhou University,Fuzhou,Fujian 350002,China;3.State Key Laboratory of Pulp and Paper Engineering,South China University of Technology,Guangzhou,Guangdong 510640,China);Preparation of an amphoteric lignin flocculant and its decolorization performance research[J];Journal of Fuzhou University(Natural Science Edition);2007-01
2 SUN Jianhui, SUN Shengpeng, QIAO Liping, WANG Xiaolei, QI QiaoyanCollege of Chemistry and Environmental Sciences, Henan Normal University, Henan Key Laboratory for Environmental Pollution Control, Xinxiang 453007;Photocatalytic degradation of azo dyes using nanometer-sized TiO_2 photocatalyst immobilized on activated carbon[J];Acta Scientiae Circumstantiae;2006-03
3 TANG Wan-ying, YANG Yu-chuan, HUANG Gang (1. School of Chemical Engineering, Nanjing University of Science & Technology, Nanjing 210094, China; (2. Yibin Environmental Monitoring Station, Yibin 644000, China);Study on BP Neural Network in Synthesize Polluting Evaluation of Nitrogen in Water[J];Computers and Applied Chemistry;2002-04
4 Yang Rifu~1 Qiu Taiqiu~2 Ding Caimei~2 (1.College of Physical Science and Technology,South China University of Technology,Guangzhou,510640,Guangdong,China;2.Light Chemical & Engineering Institute,South China University of Technology,Guangzhou,510640,Guangdong,China);The simulation on ultrasound-enhanced supercritical fluid extraction with the artificial neural network[J];Computers and Applied Chemistry;2007-09
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