Emma Schymanski

Publication Activity (10 Years)

Years Active: 2015-2024
Publications (10 Years): 13

Top Topics

Identify Potential

Chemical Structures

Mass Spectrometry

Top Venues

J. Cheminformatics

Dagstuhl Reports

Nat. Mac. Intell.

J. Open Source Softw.

Publications

Hunter N. B. Moseley, Philippe Rocca-Serra, Reza M. Salek, Masanori Arita, Emma Schymanski
InChI isotopologue and isotopomer specifications. J. Cheminformatics 16 (1) (2024)
Norberto Sánchez-Cruz, Emma Schymanski
Paths to Cheminformatics: Q&A with Norberto Sánchez-Cruz and Emma Schymanski. J. Cheminformatics 14 (1) (2022)
Rick Helmus, Bas van de Velde, Andrea M. Brunner, Thomas L. ter Laak, Annemarie P. van Wezel, Emma Schymanski
patRoon 2.0: Improved non-target analysis workflows including automated transformation product screening. J. Open Source Softw. 7 (71) (2022)
Adelene Lai, Jonas Schaub, Christoph Steinbeck, Emma Schymanski
An algorithm to classify homologous series within compound datasets. J. Cheminformatics 14 (1) (2022)
Eric Bach, Emma Schymanski, Juho Rousu
Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data. Nat. Mac. Intell. 4 (12) (2022)
Emma Schymanski, Todor Kondic, Steffen Neumann, Paul A. Thiessen, Jian Zhang, Evan Bolton
Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J. Cheminformatics 13 (1) (2021)
Rick Helmus, Thomas L. ter Laak, Annemarie P. van Wezel, Pim de Voogt, Emma Schymanski
patRoon: open source software platform for environmental mass spectrometry based non-target screening. J. Cheminformatics 13 (1) (2021)
Emma Schymanski, Evan Bolton
FAIR chemical structures in the Journal of Cheminformatics. J. Cheminformatics 13 (1) (2021)
Sebastian Böcker, Corey Broeckling, Emma Schymanski, Nicola Zamboni
Computational Metabolomics: From Cheminformatics to Machine Learning (Dagstuhl Seminar 20051). Dagstuhl Reports 10 (1) (2020)
Andrew D. McEachran, Kamel Mansouri, Christopher M. Grulke, Emma Schymanski, Christoph Ruttkies, Antony J. Williams
"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies. J. Cheminformatics 10 (1) (2018)
Theodore Alexandrov, Sebastian Böcker, Pieter C. Dorrestein, Emma Schymanski
Computational Metabolomics: Identification, Interpretation, Imaging (Dagstuhl Seminar 17491). Dagstuhl Reports 7 (12) (2017)
Emma Schymanski, Christoph Ruttkies, Martin Krauss, Céline Brouard, Tobias Kind, Kai Dührkop, Felicity Allen, Arpana Vaniya, Dries Verdegem, Sebastian Böcker, Juho Rousu, Huibin Shen, Hiroshi Tsugawa, Tanvir Sajed, Oliver Fiehn, Bart Ghesquière, Steffen Neumann
Critical Assessment of Small Molecule Identification 2016: automated methods. J. Cheminformatics 9 (1) (2017)
Christoph Ruttkies, Emma Schymanski, Sebastian Wolf, Juliane Hollender, Steffen Neumann
MetFrag relaunched: incorporating strategies beyond in silico fragmentation. J. Cheminformatics 8 (1) (2016)
Sebastian Böcker, Juho Rousu, Emma Schymanski
Computational Metabolomics (Dagstuhl Seminar 15492). Dagstuhl Reports 5 (11) (2015)