Making Mass Spectrometry Analysis Easy and Automated by using MassHunter WalkUp Open Access Software

Significance of the topic

The ability to perform rapid and reliable mass spectrometry analyses in an open-access environment addresses critical needs in pharmaceutical synthesis, drug discovery, process development, and quality control. By minimizing user training and accelerating the delivery of analytical results, laboratories can make faster, better-informed decisions and optimize their workflows for cost and time efficiency.

Objectives and study overview

This study evaluates the integration of Agilent’s MassHunter WalkUp Open Access software with the InfinityLab LC/MSD iQ system to:

• Enable non-expert users to submit and retrieve mass spec analyses through an intuitive interface.
• Provide administrators with secure, flexible method management and system control.
• Demonstrate workflow automation, scheduling, and reporting capabilities that support sample purity assessment and target mass confirmation.

Methodology and instrumentation

The WalkUp system employs two primary user roles: administrators, who configure methods and manage permissions, and submitters, who interact through a simplified submission screen with optional secure mode restrictions. Two submission workflows are available:

• Rapid Sample Submission for single-method analyses focused on target mass or purity.
• Classic Sample Submission for multi-method runs, parallel sample entry, or fraction collection.

Used instrumentation:

• Agilent 1290 Infinity II High-Speed Pump (G7120A)
• Agilent 1290 Infinity II Multisampler (G7167B) or Vialsampler (G7129B)
• Agilent 1290 Infinity II Multicolumn Thermostat (G7116B)
• Agilent 1290 Infinity II Diode Array Detector (G7117B)
• Agilent LC/MSD iQ (G6160AA)

Main results and discussion

The integrated WalkUp system delivered:

• Intuitive, touch-screen sample submission with optional password protection.
• Automatic scheduling of reference, calibration, system suitability, blank, and tuning runs based on time or sample count.
• Real-time queue monitoring and instrument status for small and large labs.
• Automated data processing and customizable report generation, with results emailed directly to submitters.
• Administrative control over user groups, privileges, methods, and post-change configuration verification.

Benefits and practical applications

The combined hardware and software solution offers:

• Reduced training time for non-specialist users.
• Faster decision cycles in synthesis monitoring, process development, and quality control.
• Scalable operation for multi-instrument laboratories via shared services in OpenLab CDS.
• Continuous system health checks and alerts via email or SMS.

Future trends and potential applications

Advancements may include deeper integration with automated synthesis workstations, expansion of target mass libraries, cloud-based data management, and application of machine learning to optimize acquisition parameters and predictive maintenance.

Conclusion

MassHunter WalkUp Open Access software paired with the InfinityLab LC/MSD iQ platform delivers an easy-to-use, secure, and highly automated mass spectrometry solution, enabling rapid, high-quality analytical results for both novice submitters and expert administrators.

References

• Covert K., Ley R. Making Mass Spectrometry Analysis Easy and Automated by using MassHunter WalkUp Open Access Software. Poster ThP349, ASMS 2019, Agilent Technologies Inc., Santa Clara, CA.