Tandem mass spectrometry workflow in el-maven

Abstract

Metabolomics, defined as the study of an organism’s entire metabolic profile, is a direct read-out of the physiological changes at the cellular level and has the potential to positively inform drug-target discovery and biomarker identification. Mass Spectrometry is one of the most popular techniques used to measure the levels of metabolites present in biological samples. Tandem Mass Spectrometry, and more commonly, Data Dependent Acquisition (DDA) has become a trusted technique for metabolite identification and quantification due to its dependence on spectral pattern matching with existing libraries. Since existing mass spectrometry data processing tools are either vendor-specific or difficult to use, the DDA workflow has been added to El-MAVEN, an open-source mass spectrometry data processing tool, maintained by Elucidata. Spectral matching capabilities have been added as part of the targeted DDA workflow and algorithmic improvements have been made to the untargeted workflow for optimum results. Additional widgets and features have been added for a better user experience in data curation. The improvements have been validated against known standards using datasets obtained from Elucidata’s partner labs.