Emma Schymanski

According to our database, Emma Schymanski authored at least 15 papers between 2013 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

InChI isotopologue and isotopomer specifications.

Hunter N. B. Moseley, Philippe Rocca-Serra, Reza M. Salek, Masanori Arita, Emma Schymanski

J. Cheminformatics, December, 2024

2022

Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data.

Eric Bach, Emma Schymanski, Juho Rousu

Nat. Mac. Intell., December, 2022

patRoon 2.0: Improved non-target analysis workflows including automated transformation product screening.

Rick Helmus, Bas van de Velde, Andrea M. Brunner, Thomas L. ter Laak, Annemarie P. van Wezel, Emma Schymanski

J. Open Source Softw., 2022

Paths to Cheminformatics: Q&A with Norberto Sánchez-Cruz and Emma Schymanski.

Norberto Sánchez-Cruz, Emma Schymanski

J. Cheminformatics, 2022

An algorithm to classify homologous series within compound datasets.

Adelene Lai, Jonas Schaub, Christoph Steinbeck, Emma Schymanski

J. Cheminformatics, 2022

2021

Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag.

Emma Schymanski, Todor Kondic, Steffen Neumann, Paul A. Thiessen, Jian Zhang, Evan Bolton

J. Cheminformatics, 2021

FAIR chemical structures in the Journal of Cheminformatics.

Emma Schymanski, Evan Bolton

J. Cheminformatics, 2021

patRoon: open source software platform for environmental mass spectrometry based non-target screening.

Rick Helmus, Thomas L. ter Laak, Annemarie P. van Wezel, Pim de Voogt, Emma Schymanski

J. Cheminformatics, 2021

2020

Computational Metabolomics: From Cheminformatics to Machine Learning (Dagstuhl Seminar 20051).

Sebastian Böcker, Corey Broeckling, Emma Schymanski, Nicola Zamboni

Dagstuhl Reports, 2020

2018

"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies.

Andrew D. McEachran, Kamel Mansouri, Christopher M. Grulke, Emma Schymanski, Christoph Ruttkies, Antony J. Williams

J. Cheminformatics, 2018

2017

Critical Assessment of Small Molecule Identification 2016: automated methods.

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

J. Cheminformatics, 2017

Computational Metabolomics: Identification, Interpretation, Imaging (Dagstuhl Seminar 17491).

Theodore Alexandrov, Sebastian Böcker, Pieter C. Dorrestein, Emma Schymanski

Dagstuhl Reports, 2017

2016

MetFrag relaunched: incorporating strategies beyond in silico fragmentation.

Christoph Ruttkies, Emma Schymanski, Sebastian Wolf, Juliane Hollender, Steffen Neumann

J. Cheminformatics, 2016

2015

Computational Metabolomics (Dagstuhl Seminar 15492).

Sebastian Böcker, Juho Rousu, Emma Schymanski

Dagstuhl Reports, 2015

2013

Mathematical Chemistry and Chemoinformatics - Structure Generation, Elucidation and Quantitative Structure-Property Relationships.

Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski

de Gruyter, ISBN: 978-3-11-030007-9, 2013