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

Haibin Luo; Yuen Ting Fong; Yuen Kit Cheng

doi:10.6339/JDS.2003.01(4).176

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

Haibin Luo, Yuen Ting Fong, Yuen Kit Cheng

Department of Chemistry

Research output: Contribution to journal › Journal article › peer-review

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 R² value of 0.8113 (cross-validated Q² = 0.6945). Five molecular descriptors, viz., moment of inertia (I_x, I_y 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.

Original language	English
Pages (from-to)	447-460
Number of pages	14
Journal	Journal of Data Science
Volume	1
Issue number	4
DOIs	https://doi.org/10.6339/JDS.2003.01(4).176
Publication status	Published - Oct 2003

User-Defined Keywords

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

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10.6339/JDS.2003.01(4).176

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title = "Multivariate Chemometric Study on the Interfacial Properties of Nucleic-Acid Bases",

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 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.",

keywords = "Chemometrics, factor analysis, HPLC, multiple linear regression, nucleic acid, principal component, QSRR, retention",

author = "Haibin Luo and Fong, {Yuen Ting} and Cheng, {Yuen Kit}",

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T1 - Multivariate Chemometric Study on the Interfacial Properties of Nucleic-Acid Bases

AU - Luo, Haibin

AU - Fong, Yuen Ting

AU - Cheng, Yuen Kit

PY - 2003/10

Y1 - 2003/10

N2 - 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.

AB - 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.

KW - Chemometrics

KW - factor analysis

KW - HPLC

KW - multiple linear regression

KW - nucleic acid

KW - principal component

KW - QSRR

KW - retention

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U2 - 10.6339/JDS.2003.01(4).176

DO - 10.6339/JDS.2003.01(4).176

M3 - Journal article

SN - 1680-743X

VL - 1

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EP - 460

JO - Journal of Data Science

JF - Journal of Data Science

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ER -

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

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