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Solving CASMI 2013 with MetFrag, MetFusion and MOLGEN-MS/MS.
Schymanski EL, Gerlich M, Ruttkies C, Neumann S. Schymanski EL, et al. Among authors: ruttkies c. Mass Spectrom (Tokyo). 2014;3(Spec Iss 2):S0036. doi: 10.5702/massspectrometry.S0036. Epub 2014 Aug 16. Mass Spectrom (Tokyo). 2014. PMID: 26819879 Free PMC article.
MetFrag relaunched: incorporating strategies beyond in silico fragmentation.
Ruttkies C, Schymanski EL, Wolf S, Hollender J, Neumann S. Ruttkies C, et al. J Cheminform. 2016 Jan 29;8:3. doi: 10.1186/s13321-016-0115-9. eCollection 2016. J Cheminform. 2016. PMID: 26834843 Free PMC article.
Feedback on the command line version of MetFrag2.2 available at http://c-ruttkies.github.io/MetFrag/ is welcome....
Feedback on the command line version of MetFrag2.2 available at http://c-ruttkies.github.io/MetFrag/ is welcome....
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: ruttkies c. J Cheminform. 2017 Mar 27;9(1):22. doi: 10.1186/s13321-017-0207-1. J Cheminform. 2017. PMID: 29086042 Free PMC article.
Effect-directed analysis supporting monitoring of aquatic environments--An in-depth overview.
Brack W, Ait-Aissa S, Burgess RM, Busch W, Creusot N, Di Paolo C, Escher BI, Mark Hewitt L, Hilscherova K, Hollender J, Hollert H, Jonker W, Kool J, Lamoree M, Muschket M, Neumann S, Rostkowski P, Ruttkies C, Schollee J, Schymanski EL, Schulze T, Seiler TB, Tindall AJ, De Aragão Umbuzeiro G, Vrana B, Krauss M. Brack W, et al. Among authors: ruttkies c. Sci Total Environ. 2016 Feb 15;544:1073-118. doi: 10.1016/j.scitotenv.2015.11.102. Epub 2016 Jan 11. Sci Total Environ. 2016. PMID: 26779957 Review.
19 results