A Semi-Automated Pipeline for Nontargeted Compound Analysis via GC×GC-MS
A pipeline for the analysis of GC×GC-MS data is presented. The pipeline consists of retention index matching that improves compound identification as well as several methods for removing background compounds of no interest and column bleed. The efficacy of retention index matching is demonstrated vi...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-05-01
|
| Series: | Journal of Chromatography Open |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2772391724000057 |
| _version_ | 1827222829295206400 |
|---|---|
| author | Daniel R. Struk Rizky Ilhamsyah Christopher A. Heist Jean-Marie D. Dimandja Peter J. Hesketh |
| author_facet | Daniel R. Struk Rizky Ilhamsyah Christopher A. Heist Jean-Marie D. Dimandja Peter J. Hesketh |
| author_sort | Daniel R. Struk |
| collection | DOAJ |
| description | A pipeline for the analysis of GC×GC-MS data is presented. The pipeline consists of retention index matching that improves compound identification as well as several methods for removing background compounds of no interest and column bleed. The efficacy of retention index matching is demonstrated via sample mixtures of 26, 26, and 23 compounds. The pipeline in practice is able to reduce the number of matched compounds by half even with lenient screening parameters. |
| first_indexed | 2024-03-08T00:22:53Z |
| format | Article |
| id | doaj.art-668dc5a53f414461bcb14a4759c4886a |
| institution | Directory Open Access Journal |
| issn | 2772-3917 |
| language | English |
| last_indexed | 2025-03-21T16:44:42Z |
| publishDate | 2024-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Chromatography Open |
| spelling | doaj.art-668dc5a53f414461bcb14a4759c4886a2024-06-16T05:48:30ZengElsevierJournal of Chromatography Open2772-39172024-05-015100118A Semi-Automated Pipeline for Nontargeted Compound Analysis via GC×GC-MSDaniel R. Struk0Rizky Ilhamsyah1Christopher A. Heist2Jean-Marie D. Dimandja3Peter J. Hesketh4GW Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, USA; Corresponding author.GW Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, USAGeorgia Tech Research Institute (GTRI), Atlanta, USAGW Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, USA; Georgia Tech Research Institute (GTRI), Atlanta, USA; School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, USAGW Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, USAA pipeline for the analysis of GC×GC-MS data is presented. The pipeline consists of retention index matching that improves compound identification as well as several methods for removing background compounds of no interest and column bleed. The efficacy of retention index matching is demonstrated via sample mixtures of 26, 26, and 23 compounds. The pipeline in practice is able to reduce the number of matched compounds by half even with lenient screening parameters.http://www.sciencedirect.com/science/article/pii/S2772391724000057GCxGCKovats IndexAutomated AnalysisCompound IdentificationNontargeted Analysis |
| spellingShingle | Daniel R. Struk Rizky Ilhamsyah Christopher A. Heist Jean-Marie D. Dimandja Peter J. Hesketh A Semi-Automated Pipeline for Nontargeted Compound Analysis via GC×GC-MS Journal of Chromatography Open GCxGC Kovats Index Automated Analysis Compound Identification Nontargeted Analysis |
| title | A Semi-Automated Pipeline for Nontargeted Compound Analysis via GC×GC-MS |
| title_full | A Semi-Automated Pipeline for Nontargeted Compound Analysis via GC×GC-MS |
| title_fullStr | A Semi-Automated Pipeline for Nontargeted Compound Analysis via GC×GC-MS |
| title_full_unstemmed | A Semi-Automated Pipeline for Nontargeted Compound Analysis via GC×GC-MS |
| title_short | A Semi-Automated Pipeline for Nontargeted Compound Analysis via GC×GC-MS |
| title_sort | semi automated pipeline for nontargeted compound analysis via gc gc ms |
| topic | GCxGC Kovats Index Automated Analysis Compound Identification Nontargeted Analysis |
| url | http://www.sciencedirect.com/science/article/pii/S2772391724000057 |
| work_keys_str_mv | AT danielrstruk asemiautomatedpipelinefornontargetedcompoundanalysisviagcgcms AT rizkyilhamsyah asemiautomatedpipelinefornontargetedcompoundanalysisviagcgcms AT christopheraheist asemiautomatedpipelinefornontargetedcompoundanalysisviagcgcms AT jeanmarieddimandja asemiautomatedpipelinefornontargetedcompoundanalysisviagcgcms AT peterjhesketh asemiautomatedpipelinefornontargetedcompoundanalysisviagcgcms AT danielrstruk semiautomatedpipelinefornontargetedcompoundanalysisviagcgcms AT rizkyilhamsyah semiautomatedpipelinefornontargetedcompoundanalysisviagcgcms AT christopheraheist semiautomatedpipelinefornontargetedcompoundanalysisviagcgcms AT jeanmarieddimandja semiautomatedpipelinefornontargetedcompoundanalysisviagcgcms AT peterjhesketh semiautomatedpipelinefornontargetedcompoundanalysisviagcgcms |