Intelligent omics workflow using an Orbitrap Exploris GC 240 mass spectrometer for food characterization

Importance of the Topic

Profiling volatile organic compounds in culinary herbs such as oregano is essential for assessing flavor quality, ensuring authenticity, and understanding how climate and geography influence phytochemical composition.

Objectives and Study Overview

This study evaluated the Orbitrap Exploris GC 240 mass spectrometer coupled with SPME Arrow technology for comprehensive aroma profiling of Origanum vulgare samples from Mediterranean and continental regions. It aimed to demonstrate analytical performance and discriminate chemotypes using high-resolution accurate mass data and multivariate statistics.

Methodology

Headspace solid-phase microextraction (HS-SPME) with a DVB/CWR/PDMS Arrow fiber was interfaced with gas chromatography on a TraceGOLD TG-1MS column. Full-scan data were acquired in electron ionization (EI) and positive chemical ionization (PCI) modes on the Orbitrap Exploris GC 240. Data acquisition used Chromeleon 7.3, and processing employed Compound Discoverer 3.2 for spectral deconvolution, library matching (NIST20 and HRAM Metabolomics Library), retention index confirmation, and statistical analysis (PCA and volcano plots).

Used Instrumentation

• Orbitrap Exploris GC 240 high-resolution accurate mass spectrometer
• TraceGOLD TG-1MS GC column (30 m × 0.32 mm × 1.0 µm)
• TriPlus RSH autosampler with SPME Arrow configuration
• SPME Arrow fiber (DVB/CWR/PDMS, 110 µm)
• Chromeleon 7.3 CDS and Compound Discoverer 3.2 software platforms

Main Results and Discussion

Multivariate analysis (PCA, volcano plot) showed clear separation of oregano samples by origin. Mediterranean samples were enriched in cymyl-type monoterpenes (p-cymene, γ-terpinene, thymol), while continental samples had higher acyclic monoterpenes (β-ocimene) and sesquiterpenes (germacrene D, β-caryophyllene). PCI data confirmed quasimolecular ions and adduct patterns, supporting elemental compositions. High resolving power and sub-ppm mass accuracy, combined with retention index matching, enhanced confidence in compound annotation.

Benefits and Practical Applications

• High-resolution GC-MS enables sensitive, non-targeted profiling of complex aroma matrices.
• HS-SPME Arrow simplifies sample preparation and increases throughput.
• Multivariate workflows facilitate rapid discrimination of geographic origin and quality traits.
• Accurate mass and PCI confirm molecular formulas, improving identification reliability.

Future Trends and Opportunities

Further integration of automated data analysis pipelines with expanded high-resolution metabolomics libraries will streamline food authenticity testing. Advances in soft ionization techniques and machine learning–driven pattern recognition could enable real-time quality control. Broader adoption across diverse food matrices will support comprehensive omics workflows for flavor, nutrition, and safety assessments.

Conclusion

The Orbitrap Exploris GC 240 combined with SPME Arrow and advanced data analytics provides a robust platform for comprehensive volatile profiling. It effectively discriminates oregano chemotypes, confirms compound identities with sub-ppm accuracy, and offers practical benefits for quality assurance and research in food analysis.

References

1. Black C. et al. A comprehensive strategy to detect the fraudulent adulteration of herbs: the oregano approach, Food Chemistry 2016, 210, 551–557.
2. Lukas B. et al. Essential oil diversity of European Origanum vulgare L. (Lamiaceae), Phytochemistry 2015, 119, 32–40.
3. Cavanna D. et al. The scientific challenges in moving from targeted to non-targeted mass spectrometric methods for food fraud analysis: A proposed validation workflow, Trends in Food Science & Technology 2018, 80, 223–241.