| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 506171 | Computers in Biology and Medicine | 2007 | 5 Pages |
Abstract
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.
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Physical Sciences and Engineering
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Computer Science Applications
Authors
Yuanzhi Song, Jianfeng Zhou, Yang Song, Jiming Xie, Yong Ye,