MetCirc: navigating mass spectral similarity in high-resolution MS/MS metabolomics data.

Abstract

Among the main challenges in metabolomics are the rapid dereplication of previously characterized metabolites across a range of biological samples and the structural prediction of unknowns from MS/MS data. Here, we developed MetCirc to comprehensively align and calculate pairwise similarity scores among MS/MS spectral data and visualize these across a range of biological samples. MetCirc comprises functionalities to interactively organize these data according to compound familial groupings and to accelerate the discovery of shared metabolites and hypothesis formulation for unknowns. As such, MetCirc provides a significant advance to address biological questions in areas where chemodiversity plays a role. MetCirc , implemented in the open-source R language, together with its vignette are available in the Bioconductor project and at https://github.com/PlantDefenseMetabolism/MetCirc . thomasnaake@googlemail.com or emmanuel.gaquerel@cos.uni-heidelberg.de. Supplementary data are available at Bioinformatics online.