[1]时静洁,陈利平,陈网桦,等.基于分子形状与电性拓扑状态指数预测烃类物质粘度的研究[J].南京理工大学学报(自然科学版),2014,38(04):575-580.
 Shi Jingjie,Chen Liping,Chen Wanghua,et al.Prediction of viscosity for hydrocarbons by molecular shape indices and electrotopological state indices[J].Journal of Nanjing University of Science and Technology,2014,38(04):575-580.
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基于分子形状与电性拓扑状态指数预测烃类物质粘度的研究
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《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

卷:
38卷
期数:
2014年04期
页码:
575-580
栏目:
出版日期:
2014-08-31

文章信息/Info

Title:
Prediction of viscosity for hydrocarbons by molecular shape indices and electrotopological state indices
作者:
时静洁陈利平陈网桦杨 惠
南京理工大学 化工学院,江苏 南京 210094
Author(s):
Shi JingjieChen LipingChen WanghuaYang Hui
School of Chemical Engineering,NUST,Nanjing 210094,China
关键词:
分子形状指数 电性拓扑状态指数 烃类 粘度 定量构效关系 多元线性回归方法 支持向量机方法 预测
Keywords:
molecular shape indices electrotopological state indices hydrocarbons viscosity multiple linear regression quantitative structure-property relationship support vector method prediction
分类号:
O621.21; X937
摘要:
基于定量结构性质相关性(Quantitative structure-property relationship,QSPR)原理,以2种Kappa分子形状指数与9种电性拓扑状态指数作为描述符,研究了烃类物质粘度(η)与其分子结构间的内在定量关系。以65种化合物作为样本集,随机选择其中52种作为训练集,剩余13种作为测试集,分别采用多元线性回归方法(Multiple linear regression,MLR)和支持向量机方法(Support vector method,SVM)建立模型进行分析测试。研究结果表明:SVM模型对烃类物质粘度具有很强的预测能力,该方法所得模型在模型拟合和预测能力方面大大优于MLR模型。同时,应用Jackknifed法对SVM模型进行了稳健性检验,进一步说明了SVM对于烃类物质粘度的预测模型的稳定性与可靠性。该研究提供了一种新的预测烃类物质粘度的方法。
Abstract:
The quantitative relationship between viscosities and molecular structures of hydrocarbons is investigated based on the quantitative structure-property relationship(QSPR)principle.The model is constructed by using multiple linear regression(MLR)and support vector method(SVM)on a dataset that consists of 65 compounds.The dataset is randomly divided into a training set(52)and a testing set(13).Molecular descriptors are considered as inputs to the model,involving two kinds of descriptors(two Kappa molecular shape indices and nine electropological state indices).Results show that in terms of model fitting ability and prediction ability,the SVM model is obviously superior to the MLR model.In order to test the stability and prediction capability of the SVM model,good results are observed in Jackknifed cross validation.This paper provides a new and effective method for predicting viscosities of hydrocarbons.

参考文献/References:

[1] 张克武,刘奎学,张宇英.分子热力学理论模型——氩模型与液体粘度的理论计算[J].化学工程师,2000,6:26-32.
Zhang Kewu,Liu Kuixue,Zhang Yuying.The extended application of Zhangkewu's TEGV to the theoretic method for calculation of liquid viscosity[J].Chemical Engineering,2000,6:26-32.
[2]Heidaryan E,Hatami T,Rahimi M,et al.Viscosity of pure carbon dioxide at supercritical region:Measurement and correlation approach[J].The Journal of Supercritical Fluids,2011,56:144-151.
[3]Gharagheizi F.QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN[J].Computational Materials Science,2007,40:159-167.
[4]Puzyn T,Mostrag-Szlichtyng A,Gajewicz A,et al.Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models[J].Structural Chemistry,2011,22:795-804.
[5]冯长君,堵锡华,沐来龙.用新型连接性指数与神经网络预测取代苯酚和取代苯甲酸生物降解性[J].南京理工大学学报,2009,33(5):700-706.
Feng Changjun,Du Xihua,Mu Lailong.Prediction of biodegradability of substituted phenols and benzoic acids with novel molecular connectivity index and artificial neural network[J].Journal of Nanjing University of Science and Technology,2009,33(5):700-706.
[6]许禄,胡曼玉.应用化学图论[M].北京:科学出版社,2000.
[7]潘勇,蒋军成.电性拓扑状态指数预测烃类物质闪点[J].石油学报(石油加工),2007,23(6):70-74.
Pan Yong,Jiang Juncheng.Prediction of flash point of hydrocarbon by electrotopological state indices[J].Acta Petrolei Sinica(Petroleum Processing Section),2007,23(6):70-74.
[8]潘勇,蒋军成,曹洪印,等.基于支持向量机方法的烃类物质自燃点预测[J].石油学报(石油加工),2009,25(2):222-227. Pan Yong,Jiang Juncheng,Cao Hongyin,et al.Prediction of auto-ignition temperature of hydrocarbons based on support vector
machine[J].Acta Petrolei Sinica(Petroleum Processing Section),2009,25(2):222-227.
[9]Wang R,Jiang J C,Pan Y,et al.Prediction of impact sensitivity of nitro energetic compounds by neural network based on electrotopological-state indices[J].Journal of Hazardous Materials,2009,166:155-186.
[10]秦正龙,冯长君.主量子数拓扑指数及其逆指数与烯烃热力学性质的定量关系[J].南京理工大学学报,2006,30(5):630-633.
Qin Zhenglong,Feng Changjun.QSPR model of thermodynamic properties of alkenes with principal quantum number topological index and its converse index[J].Journal of Nanjing University of Science and Technology,2006,30(5):630-633.
[11]马沛生.有机化合物实验物性数据手册——含碳、氢、氧、卤部分[M].北京:化学工业出版社,2006.
[12]冯长君,唐自强,杨伟华,等.用分子形状指数、电拓扑态指数研究酚类化合物的生物降解性[J].武汉科技大学学报(自然科学版),2007,30(2):156-160.
Feng Changjun,Tang Ziqiang,Yang Weihua,et al.Investigation into aerobic biodegradation of substituted phenols by molecular shape indices and electrotopological state indexes[J].Journal of Wuhan University of Science & Technology(Natural Science),2007,30(2):156-160.
[13]Kier L B,Hall L H.An electrotopological-state index for atoms in molecules[J].Pharmaceutical Research,1990,7(8):801-807.
[14]Hall L H,Kier L B.Electrotopological state indices for atom types:a novel combination of electronic,topological,and valence state information[J].Journal of Chemical Information and Computer Sciences,1995,35(6):1039-1045.
[15]王睿,蒋军成,潘勇,等.电性拓扑态指数预测硝基类含能材料撞击感度[J].固体火箭技术,2008,31(6):657-662.
Wang Rui,Jiang Juncheng,Pan Yong,et al.Prediction on impact sensitivity of nitro energetic materials by means of electrotopological state indices[J].Journal of Solid Rocket Technology,2008,31(6):657-662.
[16]Hall L H,Mohney B,Kier L B.The electrotopological state:structure information at the atomic level for molecular graphs[J].Journal of Chemical Information and Computer Sciences,1991,31(1):76-82.
[17]堵锡华.基团距离参数和连接性指数对烷烃折光指数的拓扑研究[J].南京理工大学学报,2006,30(1):106-109.
Du Xihua.Topological research of group distance parameter and connectivity index to refractive index of alkanes[J].Journal of Nanjing University of Science and Technology,2006,30(1):106-109.
[18]Afantitis A,Melagraki G,Sarimveis H,et al.Prediction of intrinsic viscosity in polymer-solvent combinations using a QSPR model[J].Polymer,2006,47:3240-3248.
[19]童刚,陈丽君,冷健,等.液体黏度模型的建立与实现[J].青岛科技大学学报(自然科学版),2007,28(6):539-541.
Tong Gang,Chen Lijun,Leng Jian,et al.Establishment and implementation of liquid viscosity model[J].Journal of Qingdao University of Science and Technology(Natural Science),2007,28(6):539-541.

备注/Memo

备注/Memo:
收稿日期:2012-05-08 修回日期:2012-06-21
作者简介:时静洁(1987-),女,博士生,主要研究方向:测试并评价化工工艺过程中的各种化学物质危险性,E-mail:13770332382@163.com; 通讯作者:陈利平(1982-),女,博士,讲师,主要研究方向:测试并评价化工工艺过程中的各种化学物质及工艺过程的危险性,E-mail:clp2005@hotmail.com。
引文格式:时静洁,陈利平,陈网桦,等.基于分子形状与电性拓扑状态指数预测烃类物质粘度的研究[J].南京理工大学学报,2014,38(4):575-580.
投稿网址:http://zrxuebao.njust.edu.cn
更新日期/Last Update: 2014-08-31