A non-targeted data processing workflow for volatile organic compound data acquired using comprehensive two-dimensional gas chromatography with dual channel detection

Abstract

There has been an influx of technology for comprehensive two-dimensional gas chromatography analyses in recent years, calling for development of guided workflows and rigorous reporting of processes. This research focuses on the processing method for data collected on a dual channel detection system using flame ionization detection (FID) and quadrupole mass spectrometry (qMS) for the analysis of volatile organic compounds (VOCs). The samples analyzed were kava ( Piper methysticum ), which has a rich VOC profile that benefits substantially from a multidimensional approach due to enhanced peak capacity. The procedure which was customized here was the data processing workflow from a manual single-sample analysis to an integrated batch workflow that can be applied across studies. Parameter choice for baseline correction and peak detection were defined when handling batch data. Elution regions were defined using qMS data to automate compound identification. Stencils were transformed onto FID data and sequenced for quantitative information. This dataset can be used as a training tool, as all details, methods and results for the workflow have been provided for users to compare with. The focus on data workflow reproducibility in the field of multidimensional chromatography will assist in adoption by users in new application areas.

Pilot Study on Exhaled Breath Analysis for a Healthy Adult Population in Hawaii

“…The GC×GC-qMS data were used predominantly for peak identification and the GC×GC-FID data were used for quantitative information. Previous studies describe the use of this dual detection technique in combination with GC×GC and the full workflow used for processing [ 14 , 15 ].…”

“…The peak integration is performed at this stage on the FID data where the acquisition rate is much higher and provides sharp and accurate peak shapes. This approach is outlined in previous publications including detector acquisition rates, number of acquisitions across a peak, and data processing workflows [ 14 , 15 ] and therefore are not described in detail here.…”

“…The dual detection approach enables molecule discovery and identification using the qMS detector and more accurate linear quantification using the FID. Prior studies outline the benefits and data workflows for GC×GC-qMS/FID for VOC analysis [ 14 , 15 ].…”

30th Anniversary of comprehensive two‐dimensional gas chromatography: Latest advances

“…A guided workflow, using commercially available software, was proposed for the processing of complementary data obtained from dual detection using MS and FID. 27 In an attempt to increase the transparency of data processing, different datasets have been published…”

“…A guided workflow, using commercially available software, was proposed for the processing of complementary data obtained from dual detection using MS and FID 27 . In an attempt to increase the transparency of data processing, different datasets have been published as training tools, to enable the reproduction of the workflow applied, while discussing the implications of the chosen processing settings in different software packages 27,28 . In another paper, an entire and detailed step‐by‐step protocol was proposed for pattern recognition in complex samples based on template matching algorithms 29 .…”