Estimation of retention time in GC/MS of volatile metabolites in fragrant rice using principle components of molecular descriptors

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 chromato...

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Main Authors: Nataporn Wijit, Sukon Prasitwattanaseree, Sugunya Mahatheeranont, Peter Wolschann, Supat Jiranusornkul, Piyarat Nimmanpipug
Format: Journal
Published: 2018
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http://cmuir.cmu.ac.th/jspui/handle/6653943832/57006
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-570062018-09-05T03:33:41Z Estimation of retention time in GC/MS of volatile metabolites in fragrant rice using principle components of molecular descriptors Nataporn Wijit Sukon Prasitwattanaseree Sugunya Mahatheeranont Peter Wolschann Supat Jiranusornkul Piyarat Nimmanpipug Chemistry 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. 2018-09-05T03:33:41Z 2018-09-05T03:33:41Z 2017-01-01 Journal 13482246 09106340 2-s2.0-85033386564 10.2116/analsci.33.1211 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85033386564&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/57006
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
topic Chemistry
spellingShingle Chemistry
Nataporn Wijit
Sukon Prasitwattanaseree
Sugunya Mahatheeranont
Peter Wolschann
Supat Jiranusornkul
Piyarat Nimmanpipug
Estimation of retention time in GC/MS of volatile metabolites in fragrant rice using principle components of molecular descriptors
description 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.
format Journal
author Nataporn Wijit
Sukon Prasitwattanaseree
Sugunya Mahatheeranont
Peter Wolschann
Supat Jiranusornkul
Piyarat Nimmanpipug
author_facet Nataporn Wijit
Sukon Prasitwattanaseree
Sugunya Mahatheeranont
Peter Wolschann
Supat Jiranusornkul
Piyarat Nimmanpipug
author_sort Nataporn Wijit
title Estimation of retention time in GC/MS of volatile metabolites in fragrant rice using principle components of molecular descriptors
title_short Estimation of retention time in GC/MS of volatile metabolites in fragrant rice using principle components of molecular descriptors
title_full Estimation of retention time in GC/MS of volatile metabolites in fragrant rice using principle components of molecular descriptors
title_fullStr Estimation of retention time in GC/MS of volatile metabolites in fragrant rice using principle components of molecular descriptors
title_full_unstemmed Estimation of retention time in GC/MS of volatile metabolites in fragrant rice using principle components of molecular descriptors
title_sort estimation of retention time in gc/ms of volatile metabolites in fragrant rice using principle components of molecular descriptors
publishDate 2018
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85033386564&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/57006
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