The paper introduces a novel method that achieves 97.6% correct annotation of small molecule tandem mass spectra by combining spectral data with structural database information.

Metabolites · Feb 21, 2023Peer-reviewedBioinformatics

Assigning confidence to structural annotations from mass spectra with COSMIC

Martin Hoffmann, Louis-Félix Nothias-Scaglia, Marcus Ludwig, Markus Fleischauer, Emily C. Gentry, Michael A. Witting, Pieter C. Dorrestein, Kai Dührkop, Sebastian Böcker

COSMIC assigns confidence to structural annotations from mass spectra by combining database generation, in silico annotation, and a confidence score, outperforming existing methods and annotating novel structures.

Nature Biotechnology · Oct 14, 2021Peer-reviewedBioinformatics

Classes for the masses: Systematic classification of unknowns using fragmentation spectra

Kai Dührkop, Louis-Félix Nothias-Scaglia, Markus Fleischauer, Raphael Reher, Marcus Ludwig, Martin Hoffmann, Daniel Petras, William H. Gerwick, Juho Rousu, Pieter C. Dorrestein, Sebastian Böcker

CANOPUS is a tool that predicts compound classes from fragmentation spectra, enabling annotation of unknown compounds without reference data.

Nature Biotechnology · Nov 23, 2020Peer-reviewedBioinformatics

ZODIAC: database-independent molecular formula annotation using Gibbs sampling reveals unknown small molecules

Marcus Ludwig, Louis-Félix Nothias-Scaglia, Kai Dührkop, Irina Koester, Markus Fleischauer, Martin Hoffmann, Daniel Petras, Fernando Vargas, Mustafa R. Morsy, Lihini I. Aluwihare, Pieter C. Dorrestein, Sebastian Böcker

ZODIAC improves molecular formula annotation in metabolomics by combining SIRIUS results with Gibbs sampling, reducing errors and discovering novel compounds.

Nature Machine Intelligence · Oct 13, 2020Peer-reviewedBioinformatics