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Emma Schymanski
Person information
- affiliation: LCSB, University of Luxembourg, Belvaux, Luxembourg
- affiliation (former): Eawag, Dübendorf, Switzerland
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2020 – today
- 2024
- [j11]Hunter N. B. Moseley, Philippe Rocca-Serra, Reza M. Salek, Masanori Arita, Emma Schymanski:
InChI isotopologue and isotopomer specifications. J. Cheminformatics 16(1): 54 (2024) - 2022
- [j10]Norberto Sánchez-Cruz
, Emma Schymanski
Paths to Cheminformatics: Q&A with Norberto Sánchez-Cruz and Emma Schymanski. J. Cheminformatics 14(1): 51 (2022) - [j9]Adelene Lai
An algorithm to classify homologous series within compound datasets. J. Cheminformatics 14(1): 85 (2022) - [j8]Rick Helmus
patRoon 2.0: Improved non-target analysis workflows including automated transformation product screening. J. Open Source Softw. 7(71): 4029 (2022) - [j7]Eric Bach
Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data. Nat. Mac. Intell. 4(12): 1224-1237 (2022) - 2021
- [j6]Rick Helmus
patRoon: open source software platform for environmental mass spectrometry based non-target screening. J. Cheminformatics 13(1): 1 (2021) - [j5]Emma Schymanski
Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J. Cheminformatics 13(1): 19 (2021) - [j4]Emma Schymanski
FAIR chemical structures in the Journal of Cheminformatics. J. Cheminformatics 13(1): 50 (2021) - 2020
- [i3]Sebastian Böcker, Corey Broeckling, Emma Schymanski
Computational Metabolomics: From Cheminformatics to Machine Learning (Dagstuhl Seminar 20051). Dagstuhl Reports 10(1): 144-159 (2020)
2010 – 2019
- 2018
- [j3]Andrew D. McEachran
"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies. J. Cheminformatics 10(1): 45:1-45:16 (2018) - 2017
- [j2]Emma Schymanski
Critical Assessment of Small Molecule Identification 2016: automated methods. J. Cheminformatics 9(1): 22:1-22:21 (2017) - [i2]Theodore Alexandrov, Sebastian Böcker
Computational Metabolomics: Identification, Interpretation, Imaging (Dagstuhl Seminar 17491). Dagstuhl Reports 7(12): 1-17 (2017) - 2016
- [j1]Christoph Ruttkies
MetFrag relaunched: incorporating strategies beyond in silico fragmentation. J. Cheminformatics 8(1): 3:1-3:16 (2016) - 2015
- [i1]Sebastian Böcker
Computational Metabolomics (Dagstuhl Seminar 15492). Dagstuhl Reports 5(11): 180-192 (2015) - 2013
- [b1]Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski:
Mathematical Chemistry and Chemoinformatics - Structure Generation, Elucidation and Quantitative Structure-Property Relationships. de Gruyter 2013, ISBN 978-3-11-030007-9, pp. I-XXIX, 1-491
Coauthor Index
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