Establishing a Unique Open-Source Benchmark Dataset for the Comprehensive Evaluation of GC×GC Software

Abstract

Two-dimensional gas chromatography is amongst the most powerful separation technologies currently available. Since its advent in 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 [1–3]. In response, the number of software packages allowing for in-depth data analysis 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, the tools/algorithms and their functionality differ drastically within the available software packages. This study focuses on two main objectives: first, establishing an open-source dataset for benchmarking, and second, streamlined evaluation guidelines for comprehensive comparison for 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 investigated for fundamental and advanced functionality.Chimi