QUANTITATIVE STRUCTURE RETENTION RELATIONSHIP STUDY OF GC RETENTION TIMES OF COMPLEX PETROLEUM COMPOUNDS BY DIFFERENT CHEMOMETRICS METHODS

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NIAZI A.; YAZDANIPOUR A.

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Journal Paper

Paper Information

Journal: JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY) Year:2011 | Volume:21 | Issue:80 (CHEMISTRY ISSUE) Page(s): 101-108

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Title

QUANTITATIVE STRUCTURE RETENTION RELATIONSHIP STUDY OF GC RETENTION TIMES OF COMPLEX PETROLEUM COMPOUNDS BY DIFFERENT CHEMOMETRICS METHODS

Author(s)

NIAZI A. | YAZDANIPOUR A. | Issue Writer Certificate

Keywords

QSAR/QSRR

GC RETENTION TIMES

PLS

LS-SVM

OSC

Abstract

Introduction: QSRR study is suggested for the prediction of GC RETENTION TIMES of complex petroleum compounds. Modeling of the GC RETENTION TIMES as a function of molecular structures was established by means of the chemometrics methods such as PLS, OSC-PLS and LS-SVM.Aim: These models were applied for the prediction of the GC RETENTION TIMES of these compounds, which were not in the modeling procedure.Material and Method: Descriptors were calculated utilizing Dragon software. These descriptors are calculated using two-dimensional representation of the molecules and therefore geometry optimization is not essential for calculating these types of descriptors.Results: Good results were achieved in LS-SVM model with percentage error ranges from -0.14 to 0.12 for retention times. The resulted model showed high prediction ability with RMSEP of prediction of 0.0152 for LS-SVM.Conclusion: OSC-PLS and LS-SVM models were established to predict the GC retention time of some organic compounds in petroleum sample. A proper model with high statistical quality and low prediction errors was obtained.

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APA: Copy

NIAZI, A., & YAZDANIPOUR, A.. (2011). QUANTITATIVE STRUCTURE RETENTION RELATIONSHIP STUDY OF GC RETENTION TIMES OF COMPLEX PETROLEUM COMPOUNDS BY DIFFERENT CHEMOMETRICS METHODS. JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY), 21(80 (CHEMISTRY ISSUE)), 101-108. SID. https://sid.ir/paper/621161/en

Vancouver: Copy

NIAZI A., YAZDANIPOUR A.. QUANTITATIVE STRUCTURE RETENTION RELATIONSHIP STUDY OF GC RETENTION TIMES OF COMPLEX PETROLEUM COMPOUNDS BY DIFFERENT CHEMOMETRICS METHODS. JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY)[Internet]. 2011;21(80 (CHEMISTRY ISSUE)):101-108. Available from: https://sid.ir/paper/621161/en

IEEE: Copy

A. NIAZI, and A. YAZDANIPOUR, “QUANTITATIVE STRUCTURE RETENTION RELATIONSHIP STUDY OF GC RETENTION TIMES OF COMPLEX PETROLEUM COMPOUNDS BY DIFFERENT CHEMOMETRICS METHODS,” JOURNAL OF SCIENCES (ISLAMIC AZAD UNIVERSITY), vol. 21, no. 80 (CHEMISTRY ISSUE), pp. 101–108, 2011, [Online]. Available: https://sid.ir/paper/621161/en

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