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Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment.
Schmid R, Petras D, Nothias LF, Wang M, Aron AT, Jagels A, Tsugawa H, Rainer J, Garcia-Aloy M, Dührkop K, Korf A, Pluskal T, Kameník Z, Jarmusch AK, Caraballo-Rodríguez AM, Weldon KC, Nothias-Esposito M, Aksenov AA, Bauermeister A, Albarracin Orio A, Grundmann CO, Vargas F, Koester I, Gauglitz JM, Gentry EC, Hövelmann Y, Kalinina SA, Pendergraft MA, Panitchpakdi M, Tehan R, Le Gouellec A, Aleti G, Mannochio Russo H, Arndt B, Hübner F, Hayen H, Zhi H, Raffatellu M, Prather KA, Aluwihare LI, Böcker S, McPhail KL, Humpf HU, Karst U, Dorrestein PC. Schmid R, et al. Among authors: duhrkop k. Nat Commun. 2021 Jun 22;12(1):3832. doi: 10.1038/s41467-021-23953-9. Nat Commun. 2021. PMID: 34158495 Free PMC article.
Fast alignment of fragmentation trees.
Hufsky F, Dührkop K, Rasche F, Chimani M, Böcker S. Hufsky F, et al. Among authors: duhrkop k. Bioinformatics. 2012 Jun 15;28(12):i265-73. doi: 10.1093/bioinformatics/bts207. Bioinformatics. 2012. PMID: 22689771 Free PMC article.
Molecular Formula Identification with SIRIUS.
Dührkop K, Scheubert K, Böcker S. Dührkop K, et al. Metabolites. 2013 Jun 13;3(2):506-16. doi: 10.3390/metabo3020506. Metabolites. 2013. PMID: 24958003 Free PMC article.
Fragmentation trees reloaded.
Böcker S, Dührkop K. Böcker S, et al. Among authors: duhrkop k. J Cheminform. 2016 Feb 1;8:5. doi: 10.1186/s13321-016-0116-8. eCollection 2016. J Cheminform. 2016. PMID: 26839597 Free PMC article.
Fast metabolite identification with Input Output Kernel Regression.
Brouard C, Shen H, Dührkop K, d'Alché-Buc F, Böcker S, Rousu J. Brouard C, et al. Among authors: duhrkop k. Bioinformatics. 2016 Jun 15;32(12):i28-i36. doi: 10.1093/bioinformatics/btw246. Bioinformatics. 2016. PMID: 27307628 Free PMC article.
Critical Assessment of Small Molecule Identification 2016: automated methods.
Schymanski EL, Ruttkies C, Krauss M, Brouard C, Kind T, Dührkop K, Allen F, Vaniya A, Verdegem D, Böcker S, Rousu J, Shen H, Tsugawa H, Sajed T, Fiehn O, Ghesquière B, Neumann S. Schymanski EL, et al. Among authors: duhrkop k. J Cheminform. 2017 Mar 27;9(1):22. doi: 10.1186/s13321-017-0207-1. J Cheminform. 2017. PMID: 29086042 Free PMC article.
26 results