Strategic Account Director Mestrelab Santiago de Compostela, Galicia, Spain
Abstract: INTRODUCTION Affinity selection mass spectrometry (ASMS) has proven to be a powerful technique for early discovery in pharmaceutical research. Large libraries can quickly be screened using multiplexed samples and high throughput MS automation, but this can create a bottleneck for data analysis. One solution to this would be to use home grown or commercial software highly tailored to this analysis, but often such software imposes restrictions in that it must be used in the way the designers envisaged and offers little flexibility. Alternatively, one could use instrument software, but this may make connection to other systems and ‘bookkeeping’ in the process difficult. Our solution tries to get the best of both worlds with a customisable automation engine, which employs a core ASMS analysis feature.
METHODS
We have developed a customisable, generic automation engine, which is common across analytical techniques such as LCMS and NMR. In addition, we have developed an ASMS plugin for this engine to run the core of the analysis. This plugin in combination with the low/no code automation engine allows workflows to be implemented flexibly to fit specific user requirements and integrations into the wider IT environment.
PRELIMINARY DATA We show results from a library involving mixtures of 96 compounds per tube, together with details of the steps needed to set up and execute an analysis.
NOVEL ASPECT
The software tools provide an automated workflow for affinity selection mass spectrometry, in an environment where many other types of LCMS analyses can also be performed. Furthermore, the workflow engine is equally capable of handling other analytical techniques such as NMR or IR in a similar way.
