ArticleJournal of chromatography. A2015
Improving the quality of biomarker candidates in untargeted metabolomics via peak table-based alignment of comprehensive two-dimensional gas chromatography-mass spectrometry data.
Article in Journal of chromatography. A, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
12 citing papers in PubMed, 60 citations in OpenAlex.
- Analyzing Plant Low-Molecular-Weight Polar Metabolites: A GC-MS Approach.Plants (Basel, Switzerland) · 2026Review
- Gas Chromatography-Mass Spectrometry (GC-MS) in the Plant Metabolomics Toolbox: Sample Preparation and Instrumental Analysis.Biomolecules · 2025Review
- Headspace Solid-Phase Micro-Extraction Method Optimization and Evaluation for the Volatile Compound Extraction of Bronchoalveolar Lung Lavage Fluid Samples.Separations · 2024Article
- Comprehensive two-dimensional gas chromatography- A discussion on recent innovations.Journal of separation science · 2023Review
- Authentication of fish oil (omega-3) supplements using class-oriented chemometrics and comprehensive two-dimensional gas chromatography coupled to mass spectrometry.Analytical and bioanalytical chemistry · 2023Article
- How the volatile organic compounds emitted by corpse plant change through flowering.Scientific reports · 2023Article
- Optimization and Validation of a Headspace Solid-Phase Microextraction with Comprehensive Two-Dimensional Gas Chromatography Time-of-Flight Mass Spectrometric Detection for Quantification of Trace Aroma Compounds in Chinese Liquor (Baijiu).Molecules (Basel, Switzerland) · 2021Article
- Practical Considerations in Method Development for Gas Chromatography-Based Metabolomic Profiling.Advances in experimental medicine and biology · 2021Article
- On sample preparation methods for fermented beverage VOCs profiling by GCxGC-TOFMS.Metabolomics : Official journal of the Metabolomic Society · 2020Article
- Advances in the application of comprehensive two-dimensional gas chromatography in metabolomics.Trends in analytical chemistry : TRAC · 2018Article
- Optimizing 2D gas chromatography mass spectrometry for robust tissue, serum and urine metabolite profiling.Talanta · 2017Article
- Integrated Framework for Identifying Toxic Transformation Products in Complex Environmental Mixtures.Environmental science & technology letters · 2017Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
Abstract
The potential of high-resolution analytical technologies like GC×GC/TOF MS in untargeted metabolomics and biomarker discovery has been limited by the development of fully automated software that can efficiently align and extract information from multiple chromatographic data sets. In this work we report the first investigation on a peak-by-peak basis of the chromatographic factors that impact GC×GC data alignment. A representative set of 16 compounds of different chromatographic characteristics were followed through the alignment of 63 GC×GC chromatograms. We found that varying the mass spectral match parameter had a significant influence on the alignment for poorly-resolved peaks, especially those at the extremes of the detector linear range, and no influence on well-chromatographed peaks. Therefore, optimized chromatography is required for proper GC×GC data alignment. Based on these observations, a workflow is presented for the conservative selection of biomarker candidates from untargeted metabolomics analyses.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.