Sebastian Böcker - Metabolite structure information: Flipping the workflow

Metabolites provide a direct functional signature of cellular state.

Mass Spectrometry is one of the two predominant experimental techniques in metabolomics and related fields. Unfortunately, structural elucidation of metabolites from tandem mass spectra remains highly challenging. SIRIUS 4 and CSI:FingerID from my lab are computational approaches that represent milestones in identification performance, achieving metabolite structure identification rates of almost 75% on challenging metabolomics datasets. Together with the possibility of confidence assignments, this allows us to flip the usual metabolomics

workflow: Before, only few (if any) novel metabolites in a sample were structurally elucidated, such as those passing a statistical test on fold change. Now, users can analyze full LC-MS/MS datasets, and high-quality structure annotations can be obtained for many detected features that cannot be found in any spectral library.