For LabSolutions™ LCMS and GCMSsolution™ - Metabolites Method Package Suite

Significance of the Topic

Comprehensive profiling of metabolites is essential for elucidating biological pathways, biomarker discovery, and quality control in research and industry. By covering both water-soluble and lipid compounds, analysts gain a holistic view of cellular metabolism and its perturbations in health and disease.

Objectives and Study Overview

This document introduces Shimadzu’s Metabolites Method Package Suite C146-E422, designed to streamline targeted analysis of over 1900 metabolites. It eliminates the need for users to develop separation conditions, multiple reaction monitoring (MRM) transitions, or parameter optimization, providing an end-to-end solution from sample preparation to data interpretation.

Methodology and Instrumentation

The suite integrates five LC/MS/MS Method Packages, a phospholipid MRM library, a GC/MS Smart Metabolites Database, and a comprehensive Multi-omics Analysis Package.

• Pretreatment protocols for tissues, plasma, feces, and derivatization steps.
• LabSolutions LCMS and GCMSsolution for data acquisition.
• GCMS-TQ8050 NX and LCMS-8060NX instruments configured with validated MRM methods.
• Smart Metabolites Database for GC/MS/MS workflows.
• Data analysis via LabSolutions Insight and pathway visualization through the Multi-omics Analysis Package.

Main Results and Discussion

The suite facilitates quantitation of 1900+ hydrophilic and hydrophobic metabolites, including amino acids, organic acids, sugars, nucleotides, bile acids, and lipids. In a mouse fecal analysis example, 554 compounds were detected across multiple classes:

• Primary metabolites (LC/MS, GC/MS): 132 compounds
• D- and L-amino acids: 38 compounds
• Short-chain fatty acids: 14 compounds
• Bile acids: 14 compounds
• Lipid mediators: 61 compounds
• Phospholipids: 189 compounds

Visualization tools map quantitative changes onto metabolic pathways and inter-metabolite networks, enabling rapid identification of biomarkers and pathway perturbations.

Benefits and Practical Applications

The package offers:

• Predefined, validated methods that reduce development time.
• Unified data processing and statistical analysis workflows.
• High-throughput capability for large-scale studies and biomarker screening.
• Enhanced comparability across studies through standardized protocols.

Future Trends and Opportunities

Integration with other omics platforms, cloud-based data sharing, and AI-driven interpretation are poised to expand the utility of such suites. Advances in ion mobility, high-resolution MS, and real-time data analytics will further improve coverage and throughput in metabolomics research.

Conclusion

Shimadzu’s Metabolites Method Package Suite delivers a comprehensive, turnkey solution for targeted metabolomics, enabling researchers to focus on biological insights rather than method development. Its multi-omics package enhances interpretation, fostering efficient discovery in both academic and industrial settings.

Instrumentation Used

• GCMS-TQ8050 NX triple quadrupole GC/MS
• LCMS-8060NX triple quadrupole LC/MS
• LabSolutions LCMS and GCMSsolution software
• Smart Metabolites Database for GC/MS and GC/MS/MS
• LabSolutions Insight and Multi-omics Analysis Package

References

Shimadzu Corporation. Metabolites Method Package Suite C146-E422. First Edition, August 2020.