| 醇和酯的定量结构-保留相关性 |
| |
| 引用本文： | 秦正龙,堵锡华. 醇和酯的定量结构-保留相关性[J]. 食品与机械, 2011, 27(5). DOI: 10.3969/j.issn.1003-5788.2011.05.006 |
| |
| 作者姓名： | 秦正龙 堵锡华 |
| |
| 作者单位： | 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 |
| |
| 基金项目： | 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。
|
| 关 键 词： | 香味物质 分子拓扑指数 保留时间 相关性 |
Quantitativestructure-retention relationship of alcohol and ester |
| |
| QIN Zheng-long,DU Xi-hua. Quantitativestructure-retention relationship of alcohol and ester[J]. Food and Machinery, 2011, 27(5). DOI: 10.3969/j.issn.1003-5788.2011.05.006 |
| |
| Authors: | QIN Zheng-long DU Xi-hua |
| |
| Affiliation: | QIN Zheng-long1 DU Xi-hua2(1.School of Chemistry &Chemical Engineering,Xuzhou Normal University,Xuzhou,Jiangsu 221116,China,2.School of Chemistry &Chemical Engineering,Xuzhou Institute of Technology,Jiangsu 221008,China) |
| |
| Abstract: | 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 ret... |
| |
| Keywords: | aromatic matter molecular topological index retention time correlativity |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
|
