The paper creates a spectral library of N-acyl lipids from metabolomics data, identifies novel compounds, and links them to health conditions like HIV and cognitive impairment.

bioRxiv · Oct 31, 2024 · PreprintBioinformatics

Open Access Repository-Scale Propagated Nearest Neighbor Suspect Spectral Library for Untargeted Metabolomics

Wout Bittremieux, Nicole E. Avalon, Sydney P. Thomas, Sarvar A. Kakhkhorov, Alexander A. Aksenov, Paulo Wender Portal Gomes, Christine M. Aceves, Andrés Mauricio Caraballo‐Rodríguez, Julia M. Gauglitz, William H. Gerwick, Tao Huan, Alan K. Jarmusch, Rima F Kaddurah-Daouk, Kyo Bin Kang, Hyun Woo Kim, , Pieter C. Dorrestein

The paper creates a suspect spectral library for untargeted metabolomics by propagating annotations from public MS/MS spectra to improve interpretation of unannotated spectra.

Nature Communications · Dec 20, 2023Peer-reviewedBioinformatics

Repository-scale Co- and Re-analysis of Tandem Mass Spectrometry Data

Alan K. Jarmusch, Mingxun Wang, Christine M. Aceves, Rohit S. Advani, Shaden Aguirre, Alexander A. Aksenov, Gajender Aleti, Allegra T. Aron, Anelize Bauermeister, Sanjana Bolleddu, Amina Bouslimani, Andrés Mauricio Caraballo‐Rodríguez, Rama Chaar, Roxana Coras, Emmanuel O. Elijah, , Pieter C. Dorrestein

The paper develops ReDU, a tool for discovering and re-analyzing metabolomics data in GNPS, following FAIR principles.

Nature Methods · Aug 17, 2020Peer-reviewedBioinformatics