Reference : Rapid Screening of Complex Matrices: Utilizing Kendrick Mass Defect to Enhance Knowle...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/2268/262210
Rapid Screening of Complex Matrices: Utilizing Kendrick Mass Defect to Enhance Knowledge-Based Group Type Evaluation of Multidimensional Gas Chromatography-High-Resolution Time-of-Flight Mass Spectrometry Data
English
Weggler, Benedikt mailto [Université de Liège - ULg]
Gruber, B. [Department of Biochemistry and Molecular Biology, Pennsylvania State University, 107 Althouse Laboratory, University Park, PA 16802, United States, Research Instiute for Chromatography, President Kennedypark 26, Kortrijk, 8500, Belgium]
Dorman, F. L. [Department of Biochemistry and Molecular Biology, Pennsylvania State University, 107 Althouse Laboratory, University Park, PA 16802, United States]
2019
Analytical Chemistry
American Chemical Society
91
17
10949-10954
Yes (verified by ORBi)
International
0003-2700
1520-6882
DC
[en] Defects ; Knowledge based systems ; Liquid chromatography ; Mass spectrometry ; Matrix algebra ; Screening ; Chromatographic separations ; Forensic investigation ; High resolution mass spectrometry ; High-resolution time-of-flight mass spectrometry ; Molecular compositions ; Multidimensional gas chromatography ; Quantitative estimation ; Sample classification ; Gas chromatography
[en] Organic compound characterization of highly complex matrices involves scientific challenges, such as the diversity of "true" unknowns, the concentration ranges of various compound classes, and limited available amounts of sample. Therefore, discovery-based multidimensional gas chromatography coupled to high-resolution time-of-flight mass spectrometry (GC×GC-HRToFMS) is increasingly applied. Nevertheless, most studies focus on target analysis and tend to disregard important details of the sample composition. The increased peak or separation capacity of GC×GC-ToFMS allows for in-depth chemical analysis of the molecular composition. However, high amounts of data, containing several thousands of compounds per experiment, are generally acquired during such analyses. Coupling GC×GC to high-resolution mass spectrometry further increases the amount of data and therefore requires advanced data reduction and mining techniques. Commonly, the main approach for the evaluation of GC×GC-HRToFMS data sets either focuses on the chromatographic separation (e.g., group type analysis), or utilizes exact mass data applying Kendrick mass defect analysis or van Krevelen plots. The presented approach integrates the accurate mass data and the chromatographic information by combining Kendrick mass defect information and knowledge-based rules. This combination allows for fast, visual data screening as well as quantitative estimation of the sample's composition. Moreover, the resulting sample classification significantly reduces the number of variables, allowing distinct chemometric analysis in nontargeted studies, such as detailed hydrocarbon analyses and environmental and forensic investigations. Copyright © 2019 American Chemical Society.
Pennsylvania State University, PSU
http://hdl.handle.net/2268/262210
10.1021/acs.analchem.9b01750

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