METABOLOMICS: Applications for Food Safety and Quality Control

Significance of the Topic

Metabolomics enables comprehensive profiling of small molecules generated by biological activity. In the food sector, this approach supports objective assessments of quality, safety, authenticity and functional properties, complementing or replacing traditional sensory and chemical tests.

Objectives and Study Overview

This summary presents three application examples of quantitative food metabolomics:

• Classification of different sake grades via aroma compound and primary metabolite profiling.
• Determination of domestic versus foreign asparagus origin using hydrophilic metabolite fingerprints.
• Evaluation of oxidative and degradation markers in alcoholic beverages under accelerated storage conditions.

Methodology and Instrumentation

Sample preparation and analysis protocols included:

• Headspace sampling with Tenax GR traps and GC–MS/MS (triple quadrupole) on HP-INNOWax columns for volatile aroma compounds.
• Derivatization with methoxyamine and MSTFA, followed by GC–MS/MS on BPX5 columns in MRM mode for primary metabolites.
• Reversed-phase UHPLC–MS/MS (LCMS-8060) with ESI source for 97 hydrophilic metabolites using gradient elution and MRM detection.
• Data processing via Smart Metabolites Database™, NIST library matching, retention index confirmation, and multivariate analysis (PCA, Random Forest, ANOVA).

Main Results and Discussion

Case 1 (Sake Quality): PCA of 86 aroma compounds and 149 metabolites separated futsu-shu, junmai-shu and daiginjo-shu samples. Key discriminating volatiles included ethyl esters, higher alcohols and organic acids.

Case 2 (Asparagus Origin): Profiling of 337 hydrophilic metabolites in 106 asparagus samples achieved ~91.7% classification accuracy (domestic vs. foreign) with a Random Forest model built on 13 selected markers.

Case 3 (Beverage Deterioration): Accelerated storage under light and room temperature elevated oxidative markers (methionine sulfoxide) and reduced antioxidants (cysteine, uric acid) in sake and wine. Brief heating or shaking had minor metabolite effects. In white wine, increased kynurenine mirrored tryptophan oxidation pathways.

Benefits and Practical Applications

These metabolomic workflows offer:

• Objective grading and batch consistency checks in fermented beverages.
• Authentication of geographical origin in agricultural products.
• Early detection of storage-induced deterioration to safeguard quality.

Combining chemical fingerprints with sensory data enhances quality control, traceability and product innovation.

Future Trends and Potential Uses

Trends expected to drive food metabolomics include automated high-throughput sample preparation, miniaturized and portable MS platforms, richer metabolite libraries, and advanced machine learning for integrated multi-omics interpretation. Applications may expand to real-time process monitoring, predictive shelf-life modeling and personalized nutrition profiling.

Conclusion

Quantitative food metabolomics using GC–MS/MS and LC–MS/MS delivers robust, reproducible chemical profiles that effectively discriminate product classes, authenticate origin and monitor oxidative damage. These methods support more informed quality assurance, safety evaluation and product development in the food and beverage industry.

Used Instrumentation

• Shimadzu HS-20 headspace sampler
• Shimadzu GCMS-TQ series triple quadrupole GC–MS
• BPX5 and HP-INNOWax capillary columns
• Shimadzu LCMS-8060 UHPLC–MS/MS system
• Smart Metabolites Database™ and LabSolutions Insight v3.5 software