醇和酯的定量结构-保留相关性  

Quantitativestructure-retention relationship of alcohol and ester

作　　者：秦正龙[1] 堵锡华[2] 

机构地区：[1]徐州师范大学化学化工学院,江苏徐州221116 [2]徐州工程学院化学化工学院,江苏徐州221008

出　　处：《食品与机械》2011年第5期25-27,共3页Food and Machinery

基　　金：江苏省高校自然科学基金项目(编号:09KJD150012)

摘　　要：在分子拓扑理论和距离矩阵的基础上,计算白酒中主要微量香味物质醇和酯的拓扑指数Wn和极性指数P。利用多元线性回归方法,建立Wn、P与醇和酯的保留时间tR的定量结构-保留相关模型,它们的相关系数均大于0.99,由模型得到的计算值与试验值较好吻合。结果表明,影响醇和酯的保留时间tR的主要因素是分子大小与空间形状,所建模型较好地揭示了醇和酯类化合物保留时间的变化规律。Based on the molecular topological theory and the distance matrix,the topological index Wn,polarity index P for main trace components including alcohols and esters in liquor were calculated.The quantitative structure-retention relationships between Wn,P and retention time tR of alcohols and esters are generated by multiple linear regression method.All the correlation coefficients are larger than 0.99.The calculated values are all obtained in good agreement with experimental data.The dominant factors for retention time were molecular size and spatial shape of alcohols and esters.The models can better elucidate the change rule of retention time for esters and alcohols.

关 键 词：香味物质 分子拓扑指数 保留时间 相关性 

分 类 号：TS261[轻工技术与工程—发酵工程]