| Searching molecular structure databases with tandem mass spectra using CSI: FingerID K Dührkop, H Shen, M Meusel, J Rousu, S Böcker Proceedings of the National Academy of Sciences 112 (41), 12580-12585, 2015 | 660 | 2015 |
| SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information K Dührkop, M Fleischauer, M Ludwig, AA Aksenov, AV Melnik, M Meusel, ... Nature methods 16 (4), 299-302, 2019 | 648 | 2019 |
| Feature-based molecular networking in the GNPS analysis environment LF Nothias, D Petras, R Schmid, K Dührkop, J Rainer, A Sarvepalli, ... Nature methods 17 (9), 905-908, 2020 | 547 | 2020 |
| Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra K Dührkop, LF Nothias, M Fleischauer, R Reher, M Ludwig, MA Hoffmann, ... Nature Biotechnology 39 (4), 462-471, 2021 | 221 | 2021 |
| Fragmentation trees reloaded S Böcker, K Dührkop Journal of cheminformatics 8 (1), 1-26, 2016 | 163 | 2016 |
| Critical assessment of small molecule identification 2016: automated methods EL Schymanski, C Ruttkies, M Krauss, C Brouard, T Kind, K Dührkop, ... Journal of cheminformatics 9 (1), 1-21, 2017 | 162 | 2017 |
| Significance estimation for large scale metabolomics annotations by spectral matching K Scheubert, F Hufsky, D Petras, M Wang, LF Nothias, K Dührkop, ... Nature Communications 8 (1), 1494, 2017 | 153 | 2017 |
| Metabolite identification through multiple kernel learning on fragmentation trees H Shen, K Dührkop, S Böcker, J Rousu Bioinformatics 30 (12), i157-i164, 2014 | 106 | 2014 |
| Current challenges in plant eco-metabolomics K Peters, A Worrich, A Weinhold, O Alka, G Balcke, C Birkemeyer, ... International Journal of Molecular Sciences 19 (5), 1385, 2018 | 103 | 2018 |
| Fast metabolite identification with input output kernel regression C Brouard, H Shen, K Dührkop, F d'Alché-Buc, S Böcker, J Rousu Bioinformatics 32 (12), i28-i36, 2016 | 81 | 2016 |
| Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment R Schmid, D Petras, LF Nothias, M Wang, AT Aron, A Jagels, H Tsugawa, ... Nature communications 12 (1), 3832, 2021 | 74 | 2021 |
| Chemically informed analyses of metabolomics mass spectrometry data with Qemistree A Tripathi, Y Vázquez-Baeza, JM Gauglitz, M Wang, K Dührkop, ... Nature chemical biology 17 (2), 146-151, 2021 | 68 | 2021 |
| Database-independent molecular formula annotation using Gibbs sampling through ZODIAC M Ludwig, LF Nothias, K Dührkop, I Koester, M Fleischauer, MA Hoffmann, ... Nature Machine Intelligence 2 (10), 629-641, 2020 | 67 | 2020 |
| High-confidence structural annotation of metabolites absent from spectral libraries MA Hoffmann, LF Nothias, M Ludwig, M Fleischauer, EC Gentry, M Witting, ... Nature Biotechnology 40 (3), 411-421, 2022 | 65 | 2022 |
| Molecular formula identification with SIRIUS K Dührkop, K Scheubert, S Böcker Metabolites 3 (2), 506-516, 2013 | 40 | 2013 |
| Bayesian networks for mass spectrometric metabolite identification via molecular fingerprints M Ludwig, K Dührkop, S Böcker Bioinformatics 34 (13), i333-i340, 2018 | 38 | 2018 |
| Molecular formula identification using isotope pattern analysis and calculation of fragmentation trees K Dührkop, F Hufsky, S Böcker Mass Spectrometry 3 (Special_Issue_2), S0037-S0037, 2014 | 32 | 2014 |
| MSNovelist: de novo structure generation from mass spectra MA Stravs, K Dührkop, S Böcker, N Zamboni Nature Methods 19 (7), 865-870, 2022 | 30 | 2022 |
| Classes for the masses: systematic classification of unknowns using fragmentation spectra K Dührkop, LF Nothias, M Fleischauer, M Ludwig, MA Hoffmann, J Rousu, ... BioRxiv, 2020.04. 17.046672, 2020 | 21 | 2020 |
| Assigning confidence to structural annotations from mass spectra with COSMIC MA Hoffmann, LF Nothias, M Ludwig, M Fleischauer, EC Gentry, M Witting, ... BioRxiv, 2021.03. 18.435634, 2021 | 18 | 2021 |
Sebastian BöckerProfessor für Bioinformatik, FSU JenaBestätigte E-Mail-Adresse bei uni-jena.de
