title: Theoretical analysis on retention behavior of pigments in reversed-phase high-performance liquid chromatographic (HPLC).
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.
authors.affiliation: Department of Chemistry, Huaiyin Teachers college, Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, Huaian, PR China. songyuanzhi@sina.com
authors.forename: Yuanzhi
authors.initials: Y
authors.lastname: Song
authors.forename: Jianfeng
authors.initials: J
authors.lastname: Zhou
authors.forename: Yang
authors.initials: Y
authors.lastname: Song
authors.forename: Jiming
authors.initials: J
authors.lastname: Xie
authors.forename: Yong
authors.initials: Y
authors.lastname: Ye
mesh_terms: D002851:Chromatography, High Pressure Liquid; D004396:Coloring Agents / Q000737:chemistry*; D005505:Food Coloring Agents / Q000737:chemistry*; D006801:Humans; D016014:Linear Models; D008958:Models, Molecular; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D016011:Normal Distribution; D045663:Quantum Dots; D012815:Signal Processing, Computer-Assisted; D012984:Software; D013329:Structure-Activity Relationship
chemical_list: D004396:Coloring Agents; D005505:Food Coloring Agents