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Showing 1–8 of 8 results

Advanced filters: Author: Markus Fleischauer Clear advanced filters

Publisher Correction: Database-independent molecular formula annotation using Gibbs sampling through ZODIAC

Marcus Ludwig
Louis-Félix Nothias
Sebastian Böcker
Amendments and Corrections21 Oct 2020
Nature Machine Intelligence

Volume: 2, P: 727
Database-independent molecular formula annotation using Gibbs sampling through ZODIAC

To infer a previously unknown molecular formula from mass spectrometry data is a challenging, yet neglected problem. Ludwig and colleagues present a network-based approach to ranking possible formulas.

Marcus Ludwig
Louis-Félix Nothias
Sebastian Böcker
Research13 Oct 2020
Nature Machine Intelligence

Volume: 2, P: 629-641
Chemically informed analyses of metabolomics mass spectrometry data with Qemistree

Qemistree uses fragmentation spectra to predict molecular fingerprints and represent their relationships as a tree, enabling comparison of metabolomics data across different experimental conditions and exploration of chemical diversity in mixtures.

Anupriya Tripathi
Yoshiki Vázquez-Baeza
Pieter C. Dorrestein
Research16 Nov 2020
Nature Chemical Biology

Volume: 17, P: 146-151
Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra

Unknown metabolites are classified from mass spectrometry data.

Kai Dührkop
Louis-Félix Nothias
Sebastian Böcker
Research23 Nov 2020
Nature Biotechnology

Volume: 39, P: 462-471
High-confidence structural annotation of metabolites absent from spectral libraries

COSMIC outperforms spectral library search for metabolite annotation and annotates previously unseen structures.

Martin A. Hoffmann
Louis-Félix Nothias
Sebastian Böcker
ResearchOpen Access14 Oct 2021
Nature Biotechnology

Volume: 40, P: 411-421
SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information

SIRIUS 4 is a fast and highly accurate tool for molecular structure interpretation from mass-spectrometry-based metabolomics data.

Kai Dührkop
Markus Fleischauer
Sebastian Böcker
Research18 Mar 2019
Nature Methods

Volume: 16, P: 299-302
Integrative analysis of multimodal mass spectrometry data in MZmine 3

Robin Schmid
Steffen Heuckeroth
Tomáš Pluskal
Correspondence01 Mar 2023
Nature Biotechnology

Volume: 41, P: 447-449
Feature-based molecular networking in the GNPS analysis environment

Feature-based molecular networking allows the generation of molecular networks for mass spectrometry data that can recognize isomers, incorporate relative quantification and integrate ion mobility data.

Louis-Félix Nothias
Daniel Petras
Pieter C. Dorrestein
Research24 Aug 2020
Nature Methods

Volume: 17, P: 905-908