Mathematical Chemistry and Chemoinformatics - Structure Generation, Elucidation and Quantitative Structure-Property Relationships. - Adalbert Kerber; Reinhard Laue; Markus Meringer; Christoph Rücker; Emma Schymanski (de Gruyter, 2013)

Computational Metabolomics (Dagstuhl Seminar 15492). - Sebastian Böcker; Juho Rousu; Emma Schymanski (Dagstuhl Reports, 2015)

MetFrag relaunched: incorporating strategies beyond in silico fragmentation. - Christoph Ruttkies; Emma Schymanski; Sebastian Wolf; Juliane Hollender; Steffen Neumann (J. Cheminformatics, 2016)

Computational Metabolomics: Identification, Interpretation, Imaging (Dagstuhl Seminar 17491). - Theodore Alexandrov; Sebastian Böcker; Pieter C. Dorrestein; Emma Schymanski (Dagstuhl Reports, 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; et al. (J. Cheminformatics, 2017)

"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)

Computational Metabolomics: From Cheminformatics to Machine Learning (Dagstuhl Seminar 20051). - Sebastian Böcker; Corey Broeckling; Emma Schymanski; Nicola Zamboni (Dagstuhl Reports, 2020)

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)

FAIR chemical structures in the Journal of Cheminformatics. - Emma Schymanski; Evan Bolton (J. Cheminformatics, 2021)

Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. - Emma Schymanski; Todor Kondic; Steffen Neumann; Paul A. Thiessen; Jian Zhang 038; Evan Bolton (J. Cheminformatics, 2021)

An algorithm to classify homologous series within compound datasets. - Adelene Lai; Jonas Schaub; Christoph Steinbeck; Emma Schymanski (J. Cheminformatics, 2022)

Paths to Cheminformatics: Q&A with Norberto Sánchez-Cruz and Emma Schymanski. - Norberto Sánchez-Cruz; Emma Schymanski (J. Cheminformatics, 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)

Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data. - Eric Bach 002; Emma Schymanski; Juho Rousu (Nat. Mac. Intell., 2022)

InChI isotopologue and isotopomer specifications. - Hunter N. B. Moseley; Philippe Rocca-Serra; Reza M. Salek; Masanori Arita; Emma Schymanski (J. Cheminformatics, 2024)

Shinyscreen: mass spectrometry data inspection and quality checking utility. - Todor Kondic; Anjana Elapavalore; Jessy Krier; Adelene Lai; Hiba Mohammed Taha; Mira Narayanan; Emma L. Schymanski (J. Cheminformatics, 2025)