Food Metabolomics of Alcoholic Beverage Using Single-Quadrupole Mass Spectrometer

Importance of the Topic

The comprehensive profiling of food metabolites provides deep insight into quality, flavor, functionality and manufacturing processes. Food metabolomics supports quality assessment, process optimization and the evaluation of health-related components. Simplifying metabolomic workflows makes this approach accessible to a wider range of laboratories and industries.

Study Objectives and Overview

This work demonstrates the use of a single-quadrupole LC/MS system for targeted food metabolomics of six beer samples (three alcoholic and three non-alcoholic). Objectives included simultaneous monitoring of 143 hydrophilic metabolites, assessing system performance against traditional triple-quadrupole methods, and classifying samples by multivariate analysis.

Methodology and Instrumentation

Samples were diluted with 1 μmol/L MES internal standard. Chromatographic separation employed a Nexera XR HPLC with a Shim-pack GIST PFPP column (2.1 mm × 150 mm, 3 μm) under gradient elution (0.1% formic acid in water/acetonitrile, flow 0.25–0.5 mL/min). Mass spectrometry used the LCMS-2050 single-quadrupole system with DUIS dual ESI/APCI source in positive/negative SIM mode targeting 143 events. Key parameters included gas flows (nebulizing 3 L/min, drying 5 L/min, heating 7 L/min), desolvation at 500 °C and DL temperature at 250 °C. Data processing and multivariate analysis (PCA, HCA) were performed with the Multi-omics Analysis Package.

Main Results and Discussion

• 82 metabolites detected across samples, primarily amino acids, organic acids and nucleosides.
• Detection counts: 76–78 in lager/ale and one non-alcoholic beer, 22 in low-malt beer, 44–77 in others.
• PCA and HCA separated samples into two groups reflecting ingredient and fermentation differences: Group A (low-malt, Japan non-alcoholic, soy-protein beer) and Group B (German non-alcoholic, lager, ale).
• Purine profiling showed beer 2 richest in adenine, adenosine, AMP, IMP, GMP, xanthine; low-malt beer was purine-free. Xanthine calibration (0.1–50 μmol/L) achieved R2 = 0.999.
• Functional components such as GABA, ferulic, vanillic, sinapic and caffeic acids were abundant in high-malt beers, aligning with known antioxidant and health-promoting properties.

Benefits and Practical Applications

This single-quadrupole LC/MS approach reduces cost and complexity compared to triple-quadrupole systems, enabling non-specialists to perform targeted metabolomics. It facilitates rapid quality control, process monitoring and functional ingredient evaluation in food and beverage development.

Future Trends and Possibilities

• Integration of single-quadrupole platforms with automated sample preparation and expanded metabolite libraries.
• Advanced software and AI-driven data analysis for real-time quality assessment.
• Broader adoption in regulatory testing, supply chain monitoring and personalized nutrition.

Conclusion

Single-quadrupole LC/MS systems, exemplified by the LCMS-2050, deliver robust targeted metabolomic performance at reduced cost and complexity. Their usability and versatility promise to accelerate adoption of food metabolomics across research, quality assurance and industrial settings.

References

• Takanari Hattori and Natsuki Iwata Application News Food Metabolomics of Alcoholic Beverage Using Single-Quadrupole Mass Spectrometer Shimadzu Corporation Jun 2022