Automated, high-throughput LC-MS solutions for water and beverage analysis

Significance of the Topic

Water and beverage quality directly impacts public health and safety. Trace levels of pesticides, pharmaceuticals, personal care products, endocrine disruptors and perfluorinated compounds in drinking water pose significant health risks. As regulatory requirements tighten and emerging contaminants become a concern, there is a strong need for highly sensitive, reliable and high-throughput analytical methods.

Objectives and Overview of the Study

This study presents an automated turnkey solution for liquid chromatography–mass spectrometry analysis of environmental water, drinking water and beverage samples. The main goals are to streamline sample preparation, achieve lower limits of detection for targeted compounds, and enable non-targeted screening of unknown contaminants while minimizing human error and maximizing laboratory productivity.

Methodology and Instrumentation

The core of the workflow is the TriPlus RSH EQuan 850 autosampler, which integrates online sample preconcentration via column switching and direct injection of sample volumes ranging from 1 µL to 20 mL. Analytical methods and reporting are managed through TraceFinder software, offering preconfigured templates for both targeted and non-targeted assays.
Key instrumentation components:

• Autosampler TriPlus RSH EQuan 850 with online sample preparation module
• Vanquish Flex UHPLC pumps for fast separations over broad flow and pressure ranges
• Concentration columns including Hypersil GOLD C18, C8, aQ, PFP, Phenyl, Hypercarb, BioBasic AX and SCX
• Mass spectrometers: TSQ series triple stage quadrupole, Orbitrap Exploris series, Orbitrap IQ-X Tribrid
• Data processing with TraceFinder software and access to mzVault and mzCloud spectral libraries

Main Results and Discussion

Implementation of the automated system reduced total analysis times from several hours to approximately 30 minutes per sample by eliminating offline preparation and manual valve switching. High-resolution accurate-mass (HRAM) data from Orbitrap analyzers resolved isobaric interferences and lowered false positives. Triple quadrupole instruments operating in high-resolution selected-reaction monitoring (H-SRM) mode combined with data-dependent MS/MS delivered simultaneous quantitation and structural confirmation in a single chromatographic run.

Benefits and Practical Applications

The integrated solution offers:

• Enhanced throughput for routine monitoring of trace contaminants in water and beverages
• Lower limits of detection and improved specificity via HRAM and H-SRM methods
• Automated switching between conventional and large-volume injections for flexible assay design
• Reduced sample loss and variability by eliminating manual preparation steps
• Simplified method development and reporting through preconfigured software workflows

These advantages make the system ideal for environmental testing laboratories, quality assurance in the beverage industry, and regulatory compliance monitoring.

Future Trends and Opportunities

Advances in machine learning and spectral library curation will further enhance non-targeted screening capabilities. Expanded connectivity through web-based instrument monitoring and management platforms will increase uptime and facilitate remote diagnostics. Integration of ion mobility separation or multiplexed sampling could provide deeper chemical coverage and even higher throughput.

Conclusion

The TriPlus RSH EQuan 850 autosampler combined with UHPLC pumps, modern mass spectrometers and TraceFinder software delivers a robust and efficient platform for comprehensive water and beverage analysis. Automation of sample preparation, versatile instrumentation configurations and advanced data workflows enable rapid, accurate detection and confirmation of both known and unforeseen contaminants.

References

• Thermo Fisher Scientific, Automated high-throughput LC-MS solutions for water and beverage analysis, Application Note BR000122-EN, 2021