Enabling Re-executable Workflows with Near-realtime Visualization, Provenance Capture and Advanced Querying for Mass Spectrometry Data

Abstract

Mass spectrometry imaging (MSI) enables simultaneous spatially-resolved analysis of numerous ionizable molecules on a sample surface. The current analysis pipeline involves analyzing the data coming off the instrument using a tool called MSI Quickview and saving the results onto a storage drive before moving on to the next experiment. While this works well for single datasets, there is a demand for more scalable, flexible workflows that are re-executable across datasets, support extensive querying and ease collaboration. Here, we present a workflow that moves data analysis from a mere desktop application for single experiments to a more general capability