Work

Open Source Spatial Reactomics (OSSpRe) Workflow for Trapped Ion Mobility Spectrometry (TIMS) Coupled with High Resolution Mass Spectrometry Imaging

Year: 2025

Type: preprint

Abstract: Mass spectrometry imaging (MSI) with ion mobility improves the specificity of spatially quantifying lipids and small molecule metabolites. However, existing computational frameworks for analyzing this high-dimensional data are limited by proprietary software, compound annotation, scalability issues on high-performance computing systems, inability to incorporate ion mobility, and lack of support for investigating spatial reactions among small molecules. Paired mass distance based reactomics, on the other hand, can reveal reaction level changes and has not been applied in MSI data analysis. In this work, a R based open-source spatial reactomics (OSSpRe) workflow is developed to analyze MSI data with ion mobility. This workflow provides a scalable and reproducible solution to handle high-resolution MSI data, compounds annotation based on publicly available ion mobility databases, as well as the investigation of spatial biochemical reactions within tissues based on reactomics.

Source: ChemRxiv

DOI: 10.26434/chemrxiv-2025-4b7h1