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Anal Sci

Title:		Estimation of Retention Time in GC/MS of Volatile Metabolites in Fragrant Rice Using Principle Components of Molecular Descriptors
Author(s):		Wijit N; Prasitwattanaseree S; Mahatheeranont S; Wolschann P; Jiranusornkul S; Nimmanpipug P;
Address:		"Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science and Graduate School, Chiang Mai University. Department of Statistics, Faculty of Science, Chiang Mai University. Department of Pharmaceutical Technology and Biopharmaceutics, University of Vienna. Institute of Theoretical Chemistry, University of Vienna. Department of Pharmaceutical Sciences, Chiang Mai University"
Journal Title:		Anal Sci
Year:		2017
Volume:		33
Issue:		11
Page Number:		1211 - 1217
DOI:		10.2116/analsci.33.1211
ISSN/ISBN:		1348-2246 (Electronic) 0910-6340 (Linking)
Abstract:		"A quantitative structure-retention relationship (QSRR) study was applied for an estimation of retention times of secondary volatile metabolites in Thai jasmine rice. In this study, chemical components in rice seed were extracted using solvent extraction, then separated and identified by gas chromatography-mass spectrometry (GC-MS). A set of molecular descriptors was generated for these substances obtained from GC-MS analysis to numerically represent the molecular structure of such compounds. Principal component analysis (PCA) and principal component regression analysis (PCR) were used to model the retention times of these compounds as a function of the theoretically derived descriptors. The best fitted regression model was obtained with R-squared of 0.900. The informative chemical properties related to retention time were elucidated. The results of this study demonstrate clearly that the combination of molecular weight and autocorrelation functions of two dimensional interatomic distance, which are molecular polarizability, atom identity, sigma charge, sigma electronegativity and polarizability, can be considered as comprehensive factors for predicting the retention times of volatile compounds in rice"
Keywords:		*Gas Chromatography-Mass Spectrometry Kinetics Odorants/*analysis Oryza/*metabolism *Principal Component Analysis Volatile Organic Compounds/*chemistry/*metabolism Fragrant rice Gc-ms Qsrr molecular descriptor;
Notes:		"MedlineWijit, Nataporn Prasitwattanaseree, Sukon Mahatheeranont, Sugunya Wolschann, Peter Jiranusornkul, Supat Nimmanpipug, Piyarat eng Switzerland 2017/11/14 Anal Sci. 2017; 33(11):1211-1217. doi: 10.2116/analsci.33.1211"