Linear Regression Based QSPR Models for the Prediction of the Retention Mechanism of Some Nitrogen Containing Heterocycles

Autor:	Yulia Polyakova, Long Mei Jin, Kyung Ho Row
Rok vydání:	2006
Předmět:	Quantitative structure–activity relationship Chromatography Clinical Biochemistry Pharmaceutical Science Flexibility Index chemistry.chemical_element Regression analysis Wiener index Biochemistry Nitrogen Analytical Chemistry chemistry Molecular descriptor Linear regression Simple linear regression
Zdroj:	Journal of Liquid Chromatography & Related Technologies. 29:533-552
ISSN:	1520-572X 1082-6076
DOI:	10.1080/10826070500479062
Popis:	This study evaluates retention factors of 29 nitrogen containing heterocycles using QSPR models in liquid chromatography. Some structure properties, such as the molecular connectivity indices (0χ∼5χ), Wiener index (W), Kier flexibility index (φ), Harary index (H), Balaban indices (JX∼JY), and Zagreb indices (M 1∼M 2) were obtained by theoretical molecular descriptors derived from information of chemical structures of substances. The relationship between the chromatographic retention factors and the structure descriptors were predicted using a mathematical method, regression analysis. All substances were divided into five groups based on similar structures with functional groups. For each group, the simple linear regression between each structural index and the retention factor showed good regression coefficients. The linear regression between retention factor and various orders of connectivity indices showed good regression coefficient (r 2=0.8∼1) and, with multiple structural properties, showed ...
Databáze:	OpenAIRE
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