Abstract
Detector and column saturations are problematic in comprehensive two-dimensional gas chromatography (GC×GC) data analysis. This limits the application of GC×GC in metabolomics research. To address the problems caused by detector and column saturations, we propose a two-stage data processing strategy that will incorporate a targeted data processing and cleaning approach upstream of the “standard” untargeted analysis. By using the retention time and mass spectrometry (MS) data stored in a library, the annotation and quantification of the targeted saturated peaks have been significantly improved. After subtracting the nonperfected signals caused by saturation, peaks of coelutes can be annotated more accurately. Our research shows that the target-guided method has broad application prospects in the data analysis of GC×GC chromatograms of complex samples.
Highlights
Detector and column saturations are problematic in comprehensive two-dimensional gas chromatography (GC×GC) data analysis
The increased detection potential by 2D chromatography is extremely promising, but it implies an additional layer of complexity in terms of data processing, in particular when relying on automatic approaches
Errors can occur during peak picking and mass spectrum construction when the detector and/or column are saturated with major metabolites
Summary
Detector and column saturations are problematic in comprehensive two-dimensional gas chromatography (GC×GC) data analysis. Peak picking is the most crucial one, and it becomes more challenging in the presence of 2D separation, in particular, considering that the huge differences in the concentration of the analytes (up to 8 orders of magnitude9) will result in detector and column saturations for the major compounds. Due to the presence of potential coelution within the annotated signal region, it is necessary to detect how many peaks are present within each ROI (step 5).
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