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.

SUBMITTER: Byrne JM 

PROVIDER: S-EPMC7397399 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature