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Chemically informed analyses of metabolomics mass spectrometry data with Qemistree.
Tripathi A, Vázquez-Baeza Y, Gauglitz JM, Wang M, Dührkop K, Nothias-Esposito M, Acharya DD, Ernst M, van der Hooft JJJ, Zhu Q, McDonald D, Brejnrod AD, Gonzalez A, Handelsman J, Fleischauer M, Ludwig M, Böcker S, Nothias LF, Knight R, Dorrestein PC. Tripathi A, et al. Among authors: bocker s. Nat Chem Biol. 2021 Feb;17(2):146-151. doi: 10.1038/s41589-020-00677-3. Epub 2020 Nov 16. Nat Chem Biol. 2021. PMID: 33199911 Free PMC article.
Identifying the unknowns by aligning fragmentation trees.
Rasche F, Scheubert K, Hufsky F, Zichner T, Kai M, Svatoš A, Böcker S. Rasche F, et al. Among authors: bocker s. Anal Chem. 2012 Apr 3;84(7):3417-26. doi: 10.1021/ac300304u. Epub 2012 Mar 20. Anal Chem. 2012. PMID: 22390817
Fast alignment of fragmentation trees.
Hufsky F, Dührkop K, Rasche F, Chimani M, Böcker S. Hufsky F, et al. Among authors: bocker s. 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. Among authors: bocker s. 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. 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: bocker s. Bioinformatics. 2016 Jun 15;32(12):i28-i36. doi: 10.1093/bioinformatics/btw246. Bioinformatics. 2016. PMID: 27307628 Free PMC article.
100 results