Walk-up analysis for the masses

Walk-up analysis for the masses

John Walsby-Tickle1, Victor Mikhailov1, Elisabete Pires1, Scott J. Campbell2, John H. Moncur2, James S. O.

1University of Oxford, UK. 2SpectralWorks Limited, UK.

First presented as an oral presentation at BMSS 2023 Manchester, UK. September 2023.


The Mass Spectrometry Research Facility, based in the Department of Chemistry, is the principal
centre for small‐molecule analysis and characterisation at the University of Oxford. The facility currently supports 461 research users across multiple departments and industry collaborators, with access to 23 instrument platforms. In 2020, the facility was awarded an EPSRC grant to establish two multi-user open access high-performance liquid chromatography-mass spectrometry (LC-MS) platforms. This has led to our first walk-up high-resolution instrumentation for analyte characterisation and unknowns analysis for Chemistry, Chemical Biology, Pharmacology and Materials Science research.

Figure 1. Requirements


Here we will summarise our process for developing a new workflow to supplement our walk-up
provision with high-resolution mass spectrometry. Instrument and experiment selection will be discussed, along with the practical considerations for facilitating sample submission and data analysis for a large number of users. This will include the implementation of SpectralWorks RemoteAnalyzer, to enable crossplatform sample submission and software automation that is vendor independent. We will highlight features and characterisation methods that were vital to the development of our workflow, as well as the difficulties that we encountered throughout the process. We will also reveal more general challenges associated with walk-up mass spectrometry.

Figure 2. Web-based sample submission

Two new Waters RDa LC-MS systems were installed and experimental parameters optimised for walk-up access using RemoteAnalyzer. Flow injection analysis was implemented on one system, allowing highresolution mass measurement for novel compound characterisation. The other RDa LC-MS system was equipped with reversed-phase chromatography, to enable separation of hydrophobic compounds. Two additional walk-up instruments (an Agilent 6210 quadrupole and a 5977B GC-MSD) were also set up to work with RemoteAnalyzer, streamlining the sample submission process and allowing users access to their walkup data on one browser-based platform. Accurate mass analysis, on a Thermo Exactive Plus system, was also improved with automation, reducing technician input both to run the samples and manually process the data. The data from all these systems was processed automatically in RemoteAnalyzer, including peak detection, allowing users to investigate unknown analytes or the ability to characterise or quantitively measure a specific compound of interest. As part of the automated data processing workflows, reports were automatically generated and emailed to users.

Figure 3. Automated sample analysis and processing


The new analytical capabilities provided by a combination of benchtop high-resolution mass
spectrometry with a browser-based sample submission process enabled researchers to have 24/7 access to high-performance instrumentation with minimal training. Automated data processing workflows allowed users to rapidly produce publication quality data, which previously required significant time, cost and expertise. This has greatly decreased sample turnaround time for users, from days to minutes, and allowed technician time to be reorganised to better support Departmental research. The users also gained the ability to analyse data from multiple vendors with one browser-based software package, simplifying data analysis and reducing training requirements.

Figure 4. Conclusions