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摘 要:一种新的连接性指数被定义为:mQ=∑(ti.tj.tk.…)-0.5,其中的0Q,3Q与22种胺类化合物在3种固定相(OV-101,OV-225和NGA)下的Kováts指数(I)显著相关。它们的线性方程如下:IOV-101=118.341+197.854×0Q+448.773×3Q,r=0.973 3;IOV-225=249.218+1815.760×3Q+343.222×1Q,r=0.9746;INGA=382.196+2004.277×3Q+318.416×1Q,r=0.9734。这些模型较好地解释了胺类化合物Kováts指数的递变规律,并用Jackknife方法对模型的稳健性进行了检验。
Abstract:A
novel connectivity index(mQ) is
defined as mQ=∑(ti.tj.tk.…)-0.5
in this paper. 0Q
and 3Q have very good correlation for Kováts
indices of 22 amines on three stationary phases(OV-101,OV-225
and NGA).Their
linear regression equations are proposed as follows:IOV-101=118.341+197.854×0Q+448.773×3Q, r=0.9733; IOV-225=249.218+1815.760×3Q+343.222×1Q,
r=0.9746; INGA=382.196+2004.277×3Q+318.416×1Q,
r=0.9734. These models can
better elucidate the change rule of Kováts
indices for the amines. Furthermore,
a modified Jackknife’s test was performed to validate the model
robustness. |
作者简介:冯长君(1954-),男,教授,1982年1月毕业于徐州师范学院,电话:(0516)5608334。 作者单位:冯长君(徐州教育学院统计化学研究室,江苏徐州 221006) 堵锡华(徐州教育学院统计化学研究室,江苏徐州 221006) 参考文献: [1]WANG Lian-sheng,ZHI
Zheng-liang,GAO Song-ting.Molecular structure and chromatographic
retention. Beijing:Chemical Industry Press,1994.224-258王连生,支正良,高松亭.
分子结构与色谱保留. 北京:化学工业出版社,1994.224-258 |
原载于《色谱》2001 Vol.19 No.2
P.124-127
http://periodical.wanfangdata.com.cn/periodical/sp/sp2001/0101/0101ml.htm