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Environmental Science. Processes & Impacts|October 3, 2019
Exploring open cheminformatics approaches for categorizing per- and polyfluoroalkyl substances (PFASs)Bo Sha, Emma L Schymanski, Christoph Ruttkies, et al.Analytical and Bioanalytical Chemistry|October 12, 2010
Computational mass spectrometry for metabolomics: identification of metabolites and small moleculesSteffen Neumann, Sebastian BöckerMetabolites|October 25, 2016
Prediction, Detection, and Validation of Isotope Clusters in Mass Spectrometry DataHendrik Treutler, Steffen NeumannJournal of Cheminformatics|November 1, 2017
Critical Assessment of Small Molecule Identification 2016: automated methodsEmma L Schymanski, Christoph Ruttkies, Martin Krauss, et al.Metabolites|June 25, 2014
The Critical Assessment of Small Molecule Identification (CASMI): Challenges and SolutionsEmma L Schymanski, Steffen NeumannAnalytical Chemistry|August 21, 2015
PredRet: prediction of retention time by direct mapping between multiple chromatographic systemsJan Stanstrup, Steffen Neumann, Urška VrhovšekBMC Bioinformatics|December 2, 2008
Highly sensitive feature detection for high resolution LC/MSRalf Tautenhahn, Christoph Böttcher, Steffen NeumannJournal of Integrative Bioinformatics|July 8, 2011
Database supported candidate search for metabolite identificationChristian Hildebrandt, Sebastian Wolf, Steffen NeumannJournal of Cheminformatics|September 1, 2018
"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studiesAndrew D McEachran, Kamel Mansouri, Chris Grulke, et al.Pageof 10