Theoretical analysis on retention behavior of pigments in reversed-phase high-performance liquid chromatographic (HPLC)

被引：5
|
作者：
Song, Yuanzhi [1 ]
Zhou, Jianfeng
Song, Yang
Xie, Jiming
Ye, Yong
机构：
[1] Huaiyin Teaching Coll, Dept Chem, Jiangsu Prov Key Lab Chem Low Dimens Mat, Huaian 223300, Peoples R China
[2] Jiangsu Univ, Sch Chem & Chem Engn, Zhenjiang 212013, Peoples R China
[3] Beijing Univ Chem Technol, Coll Mat Sci & Engn, Beijing 100029, Peoples R China
[4] Wuhan Univ, Ctr Analyt Sci, Wuhan 430072, Peoples R China
来源：
COMPUTERS IN BIOLOGY AND MEDICINE | 2007年 / 37卷 / 03期
基金：
中国国家自然科学基金;
关键词：
quantitative structure-retention relationship; multiple linear regression; molecular descriptors; retention mechanism;
D O I：
10.1016/j.compbiomed.2006.02.004
中图分类号：
Q [生物科学];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
Quantitative structure-retention relationship (QSRR) models have been used successfully to predict and explain retention behavior of pigments in reversed-phase high-performance liquid chromatography (HPLC). The semi-empirical quantum chemical method (PM3) in Gaussian98 was employed to calculate a set of molecular descriptors of pigments. Using multiple linear regression (MLR), we obtained empirical functions with high correlation coefficient between retention times and quantum-chemical descriptors. This analysis indicated that the proposed QSRR models were satisfactory. (c) 2006 Elsevier Ltd. All rights reserved.
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页码：315 / 319
页数：5
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