Application for Validation of Compound Identification in GC×GC Based on Retention Index

firstₚage Download PDF settings Order Article Reprints Font Type: Arial Georgia Verdana Font Size: Aa Aa Aa Line Spacing:    Column Width:    Background: Open AccessAbstract Application for Validation of Compound Identification in GC×GC Based on Retention Index † by Palathip KakanopasPalathip Kakanopas SciProfiles Scilit Preprints. org Google Scholar 1, *, Isaya ThaveesangsakulthaiIsaya Thaveesangsakulthai SciProfiles Scilit Preprints. org Google Scholar 2 and Chadin KulsingChadin Kulsing SciProfiles Scilit Preprints. org Google Scholar 2 1 Navaminda Kasatriyadhiraj Royal Thai Air Force Academy, Saraburi 18180, Thailand 2 Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand * Author to whom correspondence should be addressed. † Presented at the 3rd International Electronic Conference on Processes—Green and Sustainable Process Engineering and Process Systems Engineering (ECP 2024), 29–31 May 2024; Available online: https: //sciforum. net/event/ECP2024. Proceedings 2024, 105 (1), 53; https: //doi. org/10. 3390/proceedings2024105053 Published: 28 May 2024 (This article belongs to the Proceedings of The 3rd International Electronic Conference on Processes—Green and Sustainable Process Engineering and Process Systems Engineering) Download keyboardₐrrowdown Download PDF Download PDF with Cover Download XML Download Epub Download Supplementary Material Versions Notes Keywords: GC×GC; MS; computational method; volatile compound Comprehensive two-dimensional gas chromatography (GC×GC) is a powerful technique for separating, identifying, and quantifying volatile and semi-volatile compounds in complex samples. Typically, mass spectrometry (MS) is used for peak identification in GC×GC, but relying solely on MS library comparison can have limitations, especially for isomers with similar mass spectra. Additionally, optimizing the separation conditions to achieve improved resolution in GC×GC can be challenging. This research presents a computational approach to simulate GC×GC results using a calculation method based on first- and second-dimensional retention indices (1I and 2I). The simulation includes the prediction of the retention times (1tR and 2tR) and contour plots of samples from GC×GC-MS data. For cases where 1tR and 2tR data of alkane references (1tR (n) and 2tR (n) ) are not available, the following steps are applied: curve fitting based on the van den Dool and Kratz relationship to simulate 1tR (n) using a training set of volatile compounds with their experimental 1tR data; or simulation of 2tR (n) at different 1tR (n) values to construct isovolatility curves based on a nonlinear equation with six constants, obtained through curve fitting using the experimental 2tR data of the training set. The approach was applied to simulate results for 622 compounds in various samples, including saffron, Boswellia papyrifera, acacia honey, incense powder/smoke, and perfume. The simulated results were compared with experimental data, showing good correlation with R2 values, ranging from 0. 975 to 0. 999 for 1tR and 0. 449 to 0. 992 for 2tR. The approach was then applied to propose 10 compounds that may have been incorrectly identified in the literature based on significant differences between the simulated and experimental 2tR values Supplementary MaterialsThe following supporting information can be downloaded at: https: //www. mdpi. com/article/10. 3390/proceedings2024105053/s1. Conference presentation. Author ContributionsConceptualization, C. K. ; methodology, C. K. and P. K. ; software, C. K. ; validation, P. K. , I. T. and C. K. ; formal analysis, I. T. ; investigation, I. T. ; resources, P. K. ; data curation, P. K. and C. K. ; writing—original draft preparation, I. T. ; writing—review and editing, I. T. and P. K. ; visualization, I. T. ; supervision, C. K. ; funding acquisition, C. K. All authors have read and agreed to the published version of the manuscript. FundingThis research was funded by Ratchadapisek Sompoch Endowment Fund, Chulalongkorn University grant number 764002-HE02, and Department of Chemistry-Physics, Navaminda Kasatriyadhiraj Royal Air Force Academy. Institutional Review Board StatementNot applicable. Informed Consent StatementNot applicable. Data Availability StatementThe data that support the findings of this study are available on request from the corresponding author. Conflicts of InterestThe authors declare no conflict of interest. Disclaimer/Publisher's Note: The statements, opinions and data contained in all publications are solely those of the individual author (s) and contributor (s) and not of MDPI and/or the editor (s). MDPI and/or the editor (s) disclaim responsibility for any injury to people or property resulting from any ideas, methods, instructions or products referred to in the content. © 2024 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https: //creativecommons. org/licenses/by/4. 0/). Share and Cite MDPI and ACS Style Kakanopas, P. ; Thaveesangsakulthai, I. ; Kulsing, C. Application for Validation of Compound Identification in GC×GC Based on Retention Index. Proceedings 2024, 105, 53. https: //doi. org/10. 3390/proceedings2024105053 AMA Style Kakanopas P, Thaveesangsakulthai I, Kulsing C. Application for Validation of Compound Identification in GC×GC Based on Retention Index. Proceedings. 2024; 105 (1): 53. https: //doi. org/10. 3390/proceedings2024105053 Chicago/Turabian Style Kakanopas, Palathip, Isaya Thaveesangsakulthai, and Chadin Kulsing. 2024. "Application for Validation of Compound Identification in GC×GC Based on Retention Index" Proceedings 105, no. 1: 53. https: //doi. org/10. 3390/proceedings2024105053 Article Metrics No No Article Access Statistics Multiple requests from the same IP address are counted as one view.