3D-HoVAIF模型用于八角茴香油成分色谱保留时间研究  

Study on Retention Times of Components in Anise Star Oil Using 3D-HoVAIF Model

作　　者：廖立敏[1,2] 李建凤[2] 朱万平[3] 

机构地区：[1]内江师范学院资源与环境科学学院,内江641112 [2]重庆大学化学化工学院,重庆400044 [3]宜宾学院化学化工系,宜宾644007

出　　处：《天然产物研究与开发》2009年第6期943-947,共5页Natural Product Research and Development

基　　金：重大自主创新基金科技攻关项目(030506+040909)

摘　　要：本文采用GC/MS测定了八角茴香油中各组分,应用本实验室新近提出的三维原子场全息作用矢量(3D-HoVAIF)对鉴定的48个挥发性有机物的结构进行了表征,并分别采用了偏最小二乘回归(PLS)与多元线性回归(MLR)进行了建模研究。结果表明,3D-HoVAIF能够较好地表征茴香油中各组分的化学结构,所建模型具有良好的估计能力与稳定性。Forty-eight compounds of anise star oil were determined by GC/MS and their structures were described by a newly three-dimensional holographic vector of atomic interaction field （3D-HoVAIF）. Partial least squares regression （PLS） and multiple linear regression were used for modeling. It has been shown that 3D-HoVAIF could successfully describe the structures of the compounds and the models can provide satisfactory estimation stability and favorable predictive ability.

关 键 词：八角茴香油 挥发性有机物 三维原子场全息作用矢量 定量结构.色谱保留相关 

分 类 号：Q946.91[生物学—植物学] O641[理学—物理化学]