Agilent Water-Screening LC/MS Personal Compound Database and Library

Importance of the Topic

Comprehensive screening of trace contaminants in water has become essential due to tighter regulations and growing concern over emerging pollutants such as pharmaceuticals, personal-care products, and other micropollutants. Reliable identification and retrospective analysis help laboratories ensure compliance, safeguard public health, and address new threats without repeated sample workups.

Objectives and Study Overview

This work describes the Agilent Water-Screening Personal Compound Database and Library (PCDL), designed for use with accurate-mass LC/TOF and LC/Q-TOF instruments. The PCDL supports both targeted and suspect screening of over 1,400 waterborne contaminants, enabling high-confidence identification through accurate mass, retention time, isotopic patterns, and MS/MS fragmentation.

Methodology and Instrumentation

The PCDL strategy combines full-scan All Ions MS/MS acquisition with automated data mining and library matching. Key steps include:

• Acquisition of untargeted data across a broad mass range.
• Extraction of molecular features and matching to curated accurate-mass entries.
• Retrospective data mining to probe samples for newly added compounds.

Used Instrumentation:

• Agilent 6200/6500 Series TOF and Q-TOF LC/MS systems
• Agilent 1290 Infinity II LC with Jet Stream ESI source
• Agilent MassHunter Acquisition, Qualitative and Quantitative Analysis software
• Agilent PCDL Manager for database and library curation

Main Results and Discussion

The PCDL delivers:

• A library of accurate-mass MS/MS spectra for over 1,000 compounds measured at multiple collision energies.
• Retention time markers for 260+ contaminants to reduce false positives.
• Regulatory tagging covering EU, US EPA, Chinese and Japanese lists.

Validation exercises demonstrate rapid, reliable identification of diverse analytes in complex water matrices, with the ability to reprocess archived data as new contaminants are added.

Benefits and Practical Applications

Laboratories gain:

• A single, searchable database for >1,400 water contaminants.
• Enhanced confidence via multi-criteria confirmation.
• Time savings through guided workflows and quick-start examples.
• Flexibility to build custom PCDLs tailored to specific monitoring needs.

Future Trends and Possible Applications

As regulatory lists expand and new contaminants emerge, retrospective screening will become increasingly valuable. Integration of suspect lists, machine-learning algorithms for spectral matching, and cloud-based data sharing are poised to enhance detection capabilities. Broader adoption of All Ions MS/MS workflows may drive standardized libraries and cross-laboratory data exchange.

Conclusion

The Agilent Water-Screening PCDL offers a robust platform for comprehensive, high-throughput analysis of water contaminants. By combining accurate-mass instrumentation, curated spectral libraries, and flexible data mining, laboratories can meet regulatory demands, improve throughput, and adapt quickly to new analytical challenges.

References

No external literature references were provided in the source document.