%0 Journal Article
%T Correlation Analysis of Structures and Gas Chromatographic Retention Indices of Aliphatic Alcohols
脂肪醇气相色谱保留指数与结构的相关性研究
%A QIN Zhenglong
%A FENG Changjun
%A
秦正龙
%A 冯长君
%J 色谱
%D 2004
%I
%X A characteristic value of atom i is defined as A(i) = (delta(i)v + sigma n(ij)v)/(1 + sigma n(ij)). Based on the adjacency matrix, an average valence connectivity index is set up by A(i) as (m)L = sigma (A(i), x A(j) x A(k)...)(-0.5). The first topological index (1)L among (m)L is defined as (1)L = sigma (A(i) A(j))(-0.5). Then (1)L of aliphatic alcohols were calculated. (1)L has good structural selectivity. (1)L and orientating group parameter (beta) have high correlativity with the gas chromatographic retention indices of 25 aliphatic alcohols on six different stationary phases (SE-30, OV-3, OV-7, OV-11, OV-17 and OV-25). A general linear regression equation is proposed as follows: I = a + b (1)L + cbeta, where I stands for the gas chromatographic retention index, a, b and c are regression coefficients. All the correlation coefficients were larger than 0.98. These models can better elucidate the change rule of the gas chromatographic retention indices for aliphatic alcohols. Moreover, using this model, the gas chromatographic retention indices of ten aliphatic alcohols have been predicted, and the results are quite satisfactory. It has been demonstrated that the quantitative structure-retention relationship (QSRR) models have good stability and predictability.
%K gas chromatography
%K aliphatic alcohol
%K average valence connectivity index
%K quantitative structure-retention relationship
%K correlativity
气相色谱
%K 脂肪醇
%K 均价连接性指数
%K 定量结构保留关系
%K 相关性
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=6579068328FE643F&jid=4D81E042D77AFEC6881D14759692069C&aid=533B03CF78320F22&yid=D0E58B75BFD8E51C&vid=BC12EA701C895178&iid=E158A972A605785F&sid=30F3EEEA29E34EE7&eid=366B1248A15658C5&journal_id=1000-8713&journal_name=色谱&referenced_num=13&reference_num=12