Fast and Secure Mass Information in an Open-Access Environment with the Agilent MassHunter WalkUp Software and the InfinityLab LC/MSD iQ Mass Selective Detector

Importance of the Topic

Rapid and reliable mass analysis is critical in pharmaceutical synthesis, drug discovery, process development, and quality control. Open-access LC/MS platforms that deliver high-quality data with minimal user training accelerate decision-making, lower operational costs, and improve laboratory throughput.

Objectives and Study Overview

This Technical Overview presents the design and capabilities of Agilent’s MassHunter WalkUp software combined with the InfinityLab LC/MSD iQ mass selective detector. It aims to demonstrate how an open-access configuration meets the needs of both expert administrators and non-specialist sample submitters, ensuring fast, secure, and consistent mass and purity analyses.

Methodology and Instrumentation

The open-access workflow is built around two user roles:

• Administrator: develops and manages methods, user and group permissions, data storage rules, and security settings.
• Submitter: walks up to the instrument, logs in, selects a method, loads samples, and receives results without needing CDS or OS knowledge.

Key instrumentation and software components:

• Agilent OpenLab CDS 2.4 and MassHunter WalkUp 4.0
• Agilent 1290 Infinity II High Speed Pump, Multisampler or Vialsampler, and Multicolumn Thermostat
• Agilent 1290 Infinity II Diode Array Detector
• Agilent InfinityLab LC/MSD iQ single quadrupole mass selective detector

Main Results and Discussion

The system supports two submission modes:

• Rapid Sample Submission: single-screen, touch-friendly interface for purity or mass confirmation workflows.
• Classic Sample Submission: multi-method, multi-sample entry with detailed sample queues.

Security features include a Secure Mode that locks out all OS and CDS functions, restricting submitters to submission screens only. Administrators can define user groups, import worklists, schedule system events (e.g., calibration, suitability checks), and configure data storage paths. An optional external tray allows unload/load of samples without opening the autosampler, ensuring continuous operation.

An illustrative purity test of an active pharmaceutical ingredient (API) used a target mass of 733.9 Da. UV detection showed low sensitivity for impurities, while MS total ion chromatogram provided clear impurity peaks. Automated data processing calculated an API purity of 85.6%, and comprehensive reports—including spectra, chromatograms, and purity metrics—were emailed to the user immediately after acquisition.

Benefits and Practical Applications

The WalkUp system delivers:

• Faster turnaround through minimal user training and walk-up submission
• Consistent results via controlled methods and automated data processing
• Enhanced security through workstation lockdown and user-based permissions
• Improved data management with customizable file naming, storage, and automated distribution
• Reduced downtime via external sample trays and scheduled system events

Future Trends and Opportunities

Emerging directions include integration with laboratory information management systems (LIMS), cloud-based data hosting, real-time analytics powered by machine learning, remote monitoring and control via IoT platforms, and expanded workflows for high-throughput screening. Advanced mass analyzers and multiplexed LC configurations will further extend open-access capabilities into proteomics, metabolomics, and biopharma characterization.

Conclusion

Agilent’s MassHunter WalkUp software paired with the InfinityLab LC/MSD iQ detector provides a secure, intuitive open-access solution that accelerates mass and purity analyses. Through simplified submission, powerful administrative controls, and automated reporting, laboratories can achieve faster decision cycles, higher throughput, and robust data integrity with minimal operator training.

References

• Covert K, Ley R. Fast and Secure Mass Information in an Open-Access Environment with the Agilent MassHunter WalkUp Software and the InfinityLab LC/MSD iQ Mass Selective Detector. Agilent Technologies, October 2019; Publication 5994-0989EN.
• Agilent InfinityLab LC/MSD iQ single quadrupole system. Data Sheet 5994-1011EN. Agilent Technologies, 2019.