Relationships in Gas Chromatography—Fourier Transform Infrared Spectroscopy—Comprehensive and Multilinear Analysis
Molecular spectroscopic detection techniques, such as Fourier transform infrared spectroscopy (FTIR), provides additional specificity for isomers where often mass spectrometry (MS) fails, due to similar fragmentation patterns. A hyphenated system of gas chromatography (GC) with FTIR via a light-pipe...
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doaj-356d527ea1654559bf4c9aff691d64362020-11-25T02:57:27ZengMDPI AGSeparations2297-87392020-05-017272710.3390/separations7020027Relationships in Gas Chromatography—Fourier Transform Infrared Spectroscopy—Comprehensive and Multilinear AnalysisJunaida Shezmin Zavahir0Jamieson S. P. Smith1Scott Blundell2Habtewold D. Waktola3Yada Nolvachai4Bayden R. Wood5Philip J. Marriott6Australian Centre for Research on Separation Science, School of Chemistry, Monash University, Wellington Road, Clayton, Melbourne, VIC 3800, AustraliaAustralian Centre for Research on Separation Science, School of Chemistry, Monash University, Wellington Road, Clayton, Melbourne, VIC 3800, AustraliaMonash Analytical Platform, School of Chemistry, Monash University, Wellington Road, Clayton, Melbourne, VIC 3800, AustraliaAustralian Centre for Research on Separation Science, School of Chemistry, Monash University, Wellington Road, Clayton, Melbourne, VIC 3800, AustraliaAustralian Centre for Research on Separation Science, School of Chemistry, Monash University, Wellington Road, Clayton, Melbourne, VIC 3800, AustraliaCentre for Biospectroscopy, School of Chemistry, Monash University, Wellington Road, Clayton, Melbourne, VIC 3800, AustraliaAustralian Centre for Research on Separation Science, School of Chemistry, Monash University, Wellington Road, Clayton, Melbourne, VIC 3800, AustraliaMolecular spectroscopic detection techniques, such as Fourier transform infrared spectroscopy (FTIR), provides additional specificity for isomers where often mass spectrometry (MS) fails, due to similar fragmentation patterns. A hyphenated system of gas chromatography (GC) with FTIR via a light-pipe interface is reported in this study to explore a number of GC–FTIR analytical capabilities. Various compound classes were analyzed—aromatics, essential oils and oximes. Variation in chromatographic peak parameters due to the light-pipe was observed via sequentially-located flame ionization detection data. Unique FTIR spectra were observed for separated mixtures of essential oil isomers having similar mass spectra. Presentation of GC×FTIR allows a ‘comprehensive’-style experiment to be developed. This was used to obtain spectroscopic/separation profiles for interconverting oxime species with their individual spectra in the overlap region being displayed on a color contour plot. Partial least square regression provides multivariate quantitative analysis of co-eluting cresol isomers derived from GC–FTIR data. The model resulted in an R<sup>2</sup> of 0.99. Prediction was obtained with R<sup>2</sup> prediction value of 0.88 and RMSEP of 0.57, confirming the method’s suitability. This study explores the potential of GC–FTIR hyphenation and re-iterates its value to derive unambiguous and detailed molecular information which is complementary to MS.https://www.mdpi.com/2297-8739/7/2/27GC–FTIRlight-pipe interfaceisomersGC×FTIRoximesPLSR |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Junaida Shezmin Zavahir Jamieson S. P. Smith Scott Blundell Habtewold D. Waktola Yada Nolvachai Bayden R. Wood Philip J. Marriott |
spellingShingle |
Junaida Shezmin Zavahir Jamieson S. P. Smith Scott Blundell Habtewold D. Waktola Yada Nolvachai Bayden R. Wood Philip J. Marriott Relationships in Gas Chromatography—Fourier Transform Infrared Spectroscopy—Comprehensive and Multilinear Analysis Separations GC–FTIR light-pipe interface isomers GC×FTIR oximes PLSR |
author_facet |
Junaida Shezmin Zavahir Jamieson S. P. Smith Scott Blundell Habtewold D. Waktola Yada Nolvachai Bayden R. Wood Philip J. Marriott |
author_sort |
Junaida Shezmin Zavahir |
title |
Relationships in Gas Chromatography—Fourier Transform Infrared Spectroscopy—Comprehensive and Multilinear Analysis |
title_short |
Relationships in Gas Chromatography—Fourier Transform Infrared Spectroscopy—Comprehensive and Multilinear Analysis |
title_full |
Relationships in Gas Chromatography—Fourier Transform Infrared Spectroscopy—Comprehensive and Multilinear Analysis |
title_fullStr |
Relationships in Gas Chromatography—Fourier Transform Infrared Spectroscopy—Comprehensive and Multilinear Analysis |
title_full_unstemmed |
Relationships in Gas Chromatography—Fourier Transform Infrared Spectroscopy—Comprehensive and Multilinear Analysis |
title_sort |
relationships in gas chromatography—fourier transform infrared spectroscopy—comprehensive and multilinear analysis |
publisher |
MDPI AG |
series |
Separations |
issn |
2297-8739 |
publishDate |
2020-05-01 |
description |
Molecular spectroscopic detection techniques, such as Fourier transform infrared spectroscopy (FTIR), provides additional specificity for isomers where often mass spectrometry (MS) fails, due to similar fragmentation patterns. A hyphenated system of gas chromatography (GC) with FTIR via a light-pipe interface is reported in this study to explore a number of GC–FTIR analytical capabilities. Various compound classes were analyzed—aromatics, essential oils and oximes. Variation in chromatographic peak parameters due to the light-pipe was observed via sequentially-located flame ionization detection data. Unique FTIR spectra were observed for separated mixtures of essential oil isomers having similar mass spectra. Presentation of GC×FTIR allows a ‘comprehensive’-style experiment to be developed. This was used to obtain spectroscopic/separation profiles for interconverting oxime species with their individual spectra in the overlap region being displayed on a color contour plot. Partial least square regression provides multivariate quantitative analysis of co-eluting cresol isomers derived from GC–FTIR data. The model resulted in an R<sup>2</sup> of 0.99. Prediction was obtained with R<sup>2</sup> prediction value of 0.88 and RMSEP of 0.57, confirming the method’s suitability. This study explores the potential of GC–FTIR hyphenation and re-iterates its value to derive unambiguous and detailed molecular information which is complementary to MS. |
topic |
GC–FTIR light-pipe interface isomers GC×FTIR oximes PLSR |
url |
https://www.mdpi.com/2297-8739/7/2/27 |
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