A new generation of mass spectrometry (MS) instruments is paving the way to faster and more cost-effecting drug discovery and lead characterization. By combining label-free, sensitive detection and rich outputs inherent to MS with recently improved sampling, injection and detection methods amenable to high-throughput screening, these instruments—including the RapidFire (Agilent), RapifleX (Bruker), and technologies under development based on accousting droplet ejection coupled to an open port probe sampling interface (Sciex)—can drastically decrease the time and cost required for assay development and screening, while increasing the information obtained per well.
Leveraging the enormous amount of data from high-throughput MS screens requires a software infrastructure suited to the task. This tutorial will show how Genedata solutions cover an entire MS screening workflow from end to end. Using sample datasets, we’ll cover loading of raw spectrogram data coming directly from the MS instrument, automated spectrogram processing and analysis, analysis of the data in a plate-based screening context, quality control of plates and processing of dose response series, and selection of hits. Each step of the workflow can run in a fully automated fashion, maximizing efficiency and scaling to hundreds of plates—in the case of our example, enabling a 7-fold increase in screening speed by removing data analysis bottlenecks. We will also discuss a range of assay setups accommodated by this solution, enabling the productive use of MS for an ever-growing range of screening activities.