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

Haibin Luo, Yuen Ting Fong, Yuen Kit Cheng

Research output: Contribution to journalJournal articlepeer-review


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 R2 value of 0.8113 (cross-validated Q2 = 0.6945). Five molecular descriptors, viz., moment of inertia (Ix, Iy and Iz), 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.
Original languageEnglish
Pages (from-to)447-460
Number of pages14
JournalJournal of Data Science
Issue number4
Publication statusPublished - Oct 2003

User-Defined Keywords

  • Chemometrics
  • factor analysis
  • HPLC
  • multiple linear regression
  • nucleic acid
  • principal component
  • QSRR
  • retention


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