Simulation Testbed for Evaluating Distributed Querying and Searching of Mass Spectrometry Big Data in a Network-based Infrastructure.

Advance access and reuse mechanisms for large-scale Mass Spectrometry (MS) data are essential for democratizing data for the omics research community and making it adhere to FAIR (Findable, Accessible, Interoperable, Reusable) principles. Although a number of centralized data repositories have been established, they have been limited to search mechanisms that depend on the meta-data associated with these MS datasets. Furthermore, they require constant influx of resources for maintenance. In this paper, we proposed an alternative novel distributed infrastructure for direct MS/MS spectral search. We designed and developed a simulation testbed using concepts from computer networks, queuing theory, and stochastic simulation methods. Results show that a distributed MS search based on raw MS/MS spectra can scale gracefully for up-to 2000 participating nodes, while simultaneously processing queries using the proposed networked infrastructure on the order of milliseconds to a few seconds for up-to a total of fifty billion MS/MS spectra.