烷烃化学位移和与分子路径指数矢量定量构谱关系的研究  

Studies of Quantitative Structure-Spectra Relationship between Chemical Shift Sum and Molecular Path Index Vector in Alkanes

作　　者：王元[1] 何池洋[1] 

机构地区：[1]安庆师范学院化学系,安徽安庆246011

出　　处：《安庆师范学院学报（自然科学版）》2003年第4期11-13,共3页Journal of Anqing Teachers College(Natural Science Edition)

摘　　要：本文利用一组七元素分子路径指数矢量(VPM),采用L-MBP神经网络模型研究了烷烃核磁共振谱化学位移和的定量构谱关系(QSSR)。所建立的网络模型用于未知烷烃化学位移和的预测,结果良好。In this paper, seven molecular path index vectors(VPM) were used in the studies of quantitative struture-spectra relationship of alkanes' chimical shift sum(CSS) by using L-M BP neural network. The established neural network model was used in the prediction of the CSS unknown alkanes with satisfying results.

关 键 词：烷烃 化学位移和 定量构谱关系 人工神经网络 分子路径指数矢量 

分 类 号：O623.11[理学—有机化学]