Multivariate Chemometric Study on the Interfacial Properties of Nucleic-Acid Bases

by Hai-Bin Luo, Yuen-Ting Fong, and Yuen-Kit Cheng

Journal of Data Science, v.1, no.4, 447-460

Abstract

Systematic quantitative structure-retention relationship studies of nucleic acid bases were carried out by the combined use of multivariate analysis and experimental chromatographic technique. The results revealed a multiple linear relationship between the chromatographic retention and the molecular structural parameters yielding a regression $R^2$ value of 0.8113 (cross-validated $Q^2$ = 0.6945). Five molecular descriptors, viz., moment of inertia ($I_x, I_y \textrm{ and } I_z$), molar volume, and polar surface area, are able to account for the retention behavior of the compounds. Principal component analysis and factor analysis results indicate that the descriptors moment of inertia and molar volume have a primary influence on the chromatographic retention. The results provide useful insights for the future experimental and theoretical studies on the medicinal research of nucleic acid-base compounds.

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