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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....
Bioinformatics can boost metabolomics research.
Meier R, Ruttkies C, Treutler H, Neumann S. Meier R, et al. Among authors: ruttkies c. J Biotechnol. 2017 Nov 10;261:137-141. doi: 10.1016/j.jbiotec.2017.05.018. Epub 2017 May 26. J Biotechnol. 2017. PMID: 28554829 Free article. Review.
PhenoMeNal: processing and analysis of metabolomics data in the cloud.
Peters K, Bradbury J, Bergmann S, Capuccini M, Cascante M, de Atauri P, Ebbels TMD, Foguet C, Glen R, Gonzalez-Beltran A, Günther UL, Handakas E, Hankemeier T, Haug K, Herman S, Holub P, Izzo M, Jacob D, Johnson D, Jourdan F, Kale N, Karaman I, Khalili B, Emami Khonsari P, Kultima K, Lampa S, Larsson A, Ludwig C, Moreno P, Neumann S, Novella JA, O'Donovan C, Pearce JTM, Peluso A, Piras ME, Pireddu L, Reed MAC, Rocca-Serra P, Roger P, Rosato A, Rueedi R, Ruttkies C, Sadawi N, Salek RM, Sansone SA, Selivanov V, Spjuth O, Schober D, Thévenot EA, Tomasoni M, van Rijswijk M, van Vliet M, Viant MR, Weber RJM, Zanetti G, Steinbeck C. Peters K, et al. Among authors: ruttkies c. Gigascience. 2019 Feb 1;8(2):giy149. doi: 10.1093/gigascience/giy149. Gigascience. 2019. PMID: 30535405 Free PMC article.
Interoperable and scalable data analysis with microservices: applications in metabolomics.
Emami Khoonsari P, Moreno P, Bergmann S, Burman J, Capuccini M, Carone M, Cascante M, de Atauri P, Foguet C, Gonzalez-Beltran AN, Hankemeier T, Haug K, He S, Herman S, Johnson D, Kale N, Larsson A, Neumann S, Peters K, Pireddu L, Rocca-Serra P, Roger P, Rueedi R, Ruttkies C, Sadawi N, Salek RM, Sansone SA, Schober D, Selivanov V, Thévenot EA, van Vliet M, Zanetti G, Steinbeck C, Kultima K, Spjuth O. Emami Khoonsari P, et al. Among authors: ruttkies c. Bioinformatics. 2019 Oct 1;35(19):3752-3760. doi: 10.1093/bioinformatics/btz160. Bioinformatics. 2019. PMID: 30851093 Free PMC article.
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