New paper alert! A recent study introduces deep characterization of bile acids, overcoming the limitations of traditional MS/MS spectral library matching. #Bileacids play a critical role in metabolism and immunity, but their structural diversity and isomeric complexity make them difficult to distinguish using conventional MS/MS spectral libraries. In the study of the #microbiome, bile acid characterization is of high importance, as multiple enzymes catalyze chemical modifications, including hydroxylation, dehydroxylation, dehydration, and oxidation, resulting in a large number of isomeric metabolites. Conventional spectral matching struggles with isomeric bile acids, due to their similar fragmentation patterns and limited spectral libraries restrict the identification of novel bile acids. This study from introduces a combination of utilizing #mzmine data processing with an open-source MassQL-Based Filtering Tree. Analysis of different data sets, including those analyzing the effects of diet on #Alzheimer’s disease, rheumatoid #arthritis and a #HIV neurobehavioral study, identified a common compound across studies. The workflow enabled the structural characterization of this compound, revealing it to be deoxycholyl-2-aminophenol, a novel bile acid linked to whole grain metabolism. This method can be applied retrospectively to public LC-MS/MS datasets, expanding unknown bile acid isomer annotation. Congratulations to the team for this impressive work! Ipsita Mohanty, Shipei Xing, Vanessa Castillo, Julius Agongo, Ph.D. Abubaker Patan, Ph.D., Yasin El Abiead, Helena Mannochio Russo,Simone Zuffa, Jasmine Zemlin, Alexandre Tronel, Audrey LE GOUELLEC, Thomas Soranzo, Jennifer Iudicello, Mohammadsobhan S. Andalibi, Ronald Ellis, David Moore, Donald Franklin Jr., Marta Sala Climent, PhD, Monica Guma, Robin Voigt, Rima Kaddaruh-Dauok, Dionicio Siegel , Mingxun Wang, Lee Hagey, Pieter Dorrestein Read more here: https://lnkd.in/gA9TGEHK
