ArticleMetabolomics : Official journal of the Metabolomic Society2025
Optimized breath analysis: customized analytical methods and enhanced workflow for broader detection of VOCs.
Article in Metabolomics : Official journal of the Metabolomic Society, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Volatile organic compound profiling by HS-GC-IMS for vaginal infection identification.Frontiers in cellular and infection microbiology · 2026Article
- Volatile organic compounds in exhaled breath as non-invasive biomarkers for Gastrointestinal motility disorders: an exploratory study.BMC gastroenterology · 2025Article
- Multifaceted effects of the microbiome in pancreatic cancer: from association to modulation.Nature reviews. Gastroenterology & hepatology · 2025Review
Corrections and comments
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Authors and funding
18 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
introductionBreath Volatile organic compounds (VOCs) are promising biomarkers for clinical purposes due to their unique properties. Translation of VOC biomarkers into the clinic depends on identification and validation: a challenge requiring collaboration, well-established protocols, and cross-comparison of data. Previously, we developed a breath collection and analysis method, resulting in 148 breath-borne VOCs identified.
objectivesTo develop a complementary analytical method for the detection and identification of additional VOCs from breath. To develop and implement upgrades to the methodology for identifying features determined to be "on-breath" by comparing breath samples against paired background samples applying three metrics: standard deviation, paired t-test, and receiver-operating-characteristic (ROC) curve.
methodsA thermal desorption (TD)-gas chromatography (GC)-mass spectrometry (MS)-based analytical method utilizing a PEG phase GC column was developed for the detection of biologically relevant VOCs. The multi-step VOC identification methodology was upgraded through several developments: candidate VOC grouping schema, ion abundance correlation based spectral library creation approach, hybrid alkane-FAMES retention indexing, relative retention time matching, along with additional quality checks. In combination, these updates enable highly accurate identification of breath-borne VOCs, both on spectral and retention axes.
resultsA total of 621 features were statistically determined as on-breath by at least one metric (standard deviation, paired t-test, or ROC). A total of 38 on-breath VOCs were able to be confidently identified from comparison to chemical standards.
conclusionThe total confirmed on-breath VOCs is now 186. We present an updated methodology for high-confidence VOC identification, and a new set of VOCs commonly found on-breath.
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