Data Processin; Open Source Data; Chocolate, Fragrances and Allergens
Abstract :
[en] Comprehensive two-dimensional gas chromatography (GC × GC) is amongst the most powerful separation technologies currently existing. Since its advent in early 1990, it has become an established method which is readily available. However, one of its most challenging aspects, especially in hyphenation with mass spectrometry is the high amount of chemical information it provides for each measurement. The GC × GC community agrees that there, the highest demand for action is found. In response, the number of software packages allowing for in-depth data processing of GC × GC data has risen over the last couple of years. These packages provide sophisticated tools and algorithms allowing for more streamlined data evaluation. However, these tools/algorithms and their respective specific functionalities differ drastically within the available software packages and might result in various levels of findings if not appropriately implemented by the end users.
This study focuses on two main objectives. First, to propose a data analysis framework and second to propose an open-source dataset for benchmarking software options and their specificities. Thus, allowing for an unanimous and comprehensive evaluation of GC × GC software. Thereby, the benchmark data includes a set of standard compound measurements and a set of chocolate aroma profiles. On this foundation, eight readily available GC × GC software packages were anonymously investigated for fundamental and advanced functionalities such as retention and detection device derived parameters, revealing differences in the determination of e.g. retention times and mass spectra.
Disciplines :
Chemistry
Author, co-author :
Weggler, Benedikt ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique, organique et biologique
Dubois, Lena ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique, organique et biologique
Gawlitta, Nadine; , Helmholtz Zentrum München and the University of Rostock > Joint Mass Spectrometry Centre
Gröger, Thomas; , Helmholtz Zentrum München and the University of Rostock > Joint Mass Spectrometry Centre
Moncur, Jhon; SpectralWorks Limited
Mondello, Luigi; University of Messina > Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali
Reichenbach, Steven; University of Nebraska
Tranchida, Peter; University of Messina > Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali
Zhijun, Zhao6; J&X Technologies
Zimmermann, Ralf; Helmholtz Zentrum München and the University of Rostock > Joint Mass Spectrometry Centre
Focant, Jean-François ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique, organique et biologique
Language :
English
Title :
A unique data analysis framework and open source benchmark data set for the analysis of comprehensive two-dimensional gas chromatography software.
Publication date :
2020
Journal title :
Journal of Chromatography. A
ISSN :
0021-9673
eISSN :
1873-3778
Publisher :
Elsevier
Special issue title :
HTC 2020
Volume :
1635
Pages :
461721
Peer reviewed :
Peer Reviewed verified by ORBi
Name of the research project :
Excellence of Science, Chemical Information Mining
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