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Automating and Extending Comprehensive Two-Dimensional Gas Chromatography Data Processing by Interfacing Open-Source and Commercial Software

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posted on 2021-01-05, 10:22 authored by MJ Wilde, B Zhao, RL Cordell, W Ibrahim, A Singapuri, NJ Greening, CE Brightling, S Siddiqui, PS Monks, RC Free
Comprehensive two-dimensional gas chromatography (GC×GC) is a powerful analytical tool for both nontargeted and targeted analyses. However, there is a need for more integrated workflows for processing and managing the resultant high-complexity datasets. End-to-end workflows for processing GC×GC data are challenging and often require multiple tools or software to process a single dataset. We describe a new approach, which uses an existing underutilized interface within commercial software to integrate free and open-source/external scripts and tools, tailoring the workflow to the needs of the individual researcher within a single software environment. To demonstrate the concept, the interface was successfully used to complete a first-pass alignment on a large-scale GC×GC metabolomics dataset. The analysis was performed by interfacing bespoke and published external algorithms within a commercial software environment to automatically correct the variation in retention times captured by a routine reference standard. Variation in 1tR and 2tR was reduced on average from 8 and 16% CV prealignment to less than 1 and 2% post alignment, respectively. The interface enables automation and creation of new functions and increases the interconnectivity between chemometric tools, providing a window for integrating data-processing software with larger informatics-based data management platforms.

History

Citation

Anal. Chem. 2020, 92, 20, 13953–13960

Author affiliation

Department of Respiratory Sciences, University of Leicester

Version

  • VoR (Version of Record)

Published in

Analytical Chemistry

Volume

92

Issue

20

Pagination

13953 - 13960

Publisher

American Chemical Society (ACS)

issn

0003-2700

eissn

1520-6882

Acceptance date

2020-09-28

Copyright date

2020

Available date

2020-09-28

Spatial coverage

United States

Language

eng

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