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

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.