摘要
在分子图的邻接矩阵基础上 ,构建了一个化合物均价连接性指数 mL ,mL =∑ (Ai·Aj·Ak… ) -0 5,其中一阶指数1L及定位基参数 β与 2 5种脂肪醇在 6种固定相 (SE 30 ,OV 3,OV 7,OV 11,OV 17和OV 2 5 )上的气相色谱保留指数I显著相关 ,相关系数均大于 0 .98。所建定量结构 保留关系 (QSRR)模型具有良好的稳定性和预测能力 ,较好地揭示了脂肪醇在不同固定相上气相色谱保留指数的变化规律。
A characteristic value of atom i is defined as A_i=(δ_i^v+∑n_(ij)δ_(ij)~v)/(1+∑n_(ij)) . Based on the adjacency matrix, an average valence connectivity index is set up by A_i as ()~mL=(∑(A_i·A_j·A_k…))^(-0.5). The first topological index ()~1L among ()~mL is defined as ~1L=∑(A_i·A_j)^(-0.5). Then ()~1L of aliphatic alcohols were calculated. ()~1L has good structural selectivity. ()~1L and orientating group parameter (β) 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()~1L+cβ, 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.
出处
《色谱》
CAS
CSCD
北大核心
2004年第4期452-455,共4页
Chinese Journal of Chromatography
基金
江苏省高校自然科学基金资助项目 ( 0 2KJB15 0 0 0 8)
关键词
气相色谱
脂肪醇
均价连接性指数
定量结构-保留关系
相关性
gas chromatography
aliphatic alcohol
average valence connectivity index
quantitative structure-retention relationship
correlativity
