Publikationen

2026

Schröter, Annett; Fink, Fabian; Herres-Pawlis, Sonja; Liermann, Johannes
Building Research Data Skills in Chemistry Across Career Stages
In: Zenodo, 2 October 2026, conference poster

Schröter, Annett; Andres, Ann-Christin; Fink, Fabian; Golub-Overbeck, Benjamin; Liermann, Johannes
FAIR Chemistry Data: An Adoptable and Easy-to-Use Workshop Concept for RDM Training
In: Zenodo, 21 September 2026, conference poster

Koepler, Oliver ;  Strömert, Philip ;  Hunold, Johannes ;  Krohm, Sabrina ;  Rayya, Noura ;  Pearman Kanza, Samantha ;  Borgelt, Hendrik ;  Kockmann, Norbert
Report – 4th Ontologies4Chem Workshop
In: ChemRxiv, 21 September 2026, report

Schröter, Annett; Fink, Fabian; Golub-Overbeck, Benjamin; Liermann, Johannes
Research Data Management for Chemists: A Collection of Practical Checklists
In: Zenodo, 15 September 2026, instructional work

Schröter, Annett; Fink, Fabian; Golub-Overbeck, Benjamin; Hunold, Johannes; Bonatto Minella, Christian; Liermann, Johannes
Chemistry-specific README template for data publications
In: Zenodo, 15 September 2026, instructional work

Schröter, Annett; Fink, Fabian; Golub-Overbeck, Benjamin; Hunold, Johannes; Bonatto Minella, Christian; Liermann, Johannes
Chemistry-specific_README_template_data_publications
In: GitHub, 15 September 2026, repository

Koepler, Oliver ;  Strömert, Philip ;  Hunold, Johannes ;  Krohm, Sabrina ;  Rayya, Noura ;  Pearman‑Kanza, Samantha
Activity Update - Report on 4th Ontologies4Chem Workshop 2025
In: Zenodo, 15 September 2026, report

Pilz, Lena; Gliemann, Hartmut; Endo, Kenichi; Jędrzejowski, Damian; Wuttke, Stefan; Peña, Quim; Lin, Chia-Lin; Huang, Pei-Chi; Tsotsalas, Manuel; Hodapp, Patrick; Wagner, Ilona; Weidler, Peter G.; Strömert, Philip; Neumann, Steffen; Wöll, Christof; Tremouilhac, Pierre; Kaskel, Stefan; Ettlinger, Romy; Jung, Nicole; Bräse, Stefan
A guideline to FAIR data reporting for metal-organic frameworks
In: ChemRxiv, 11 August 2026, preprint

Krämer, Konrad; Tremouilhac, Pierre; Mauz, Fabian; Grathwol, Christoph; Jung, Nicole; Bräse, Stefan
OpenStats: how to combine statistics and research data management (RDM) to leverage efficient scientific data analysis by guided statistics
In: Journal of Cheminformatics, 1 July 2026, journal article

Jung, Nicole; Grathwol, Christoph; Bräse, Stefan
Substanzen von gestern für die Wissenschaft von morgen
In: Nachrichten aus der Chemie, 30 June 2026, magazine article

Ortmeyer, Jochen; Sidorin, Vitali; Hausen, Daniela Adele; Andres, Ann-Christin; Jolliffe, John; Bender, Theo; Lanza, Giacomo; Neumann, Steffen; Koepler, Oliver; Jung, Nicole; Steinbeck, Christoph; Liermann, Johannes; Herres-Pawlis, Sonja
How digital is chemical research? Insights from the second NFDI4Chem community survey on research data and FAIR workflows
In: Digital Discovery, 18 June 2026, journal article

Schröter, Annett; Fink, Fabian; Andres, Ann-Christin
SmartClue - The NFDI4Chem Guessing Game
In: Zenodo, 6 May 2026, dataset

Liermann, Johannes; Bender, Theo
Der versteckte Rohstoff der Chemie
In: CHEManager, 23 April 2026, journal article

Schröter, Annett; Andres, Ann-Christin; Fink, Fabian; Golub-Overbeck, Benjamin
FAIR Chemistry Data: A Research Data Management Workshop Concept
In: Zenodo, 25 March 2026, instructional work

Soltau, Kerstin; Goeller, Sandra
RADAR4Chem Quickstart-Guide für Datengeberinnen und Datengeber [deutsch]
In: Zenodo, 16 March 2026, instruction manual

Wolter, Mario; Jacob, Christoph R.
An Ontology for Theoretical Chemistry
In: Leopard TU BS, 4 March 2026, conference poster

Wolter, Mario
NFDI for Theoretical Chemistry
In: Leopard TU BS, 4 March 2026, conference poster

Wolter, Mario
An Ontology for Theoretical Chemistry
In: Leopard TU BS, 4 March 2026, presentation

Wolter, Mario
(Towards) An Ontology for Theoretical Chemistry
In: Leopard TU BS, 4 March 2026, presentation

Eberl, Franziska; Bach, Felix; Herres-Pawlis, Sonja; Jung, Nicole; Liermann, Johannes; Koepler, Oliver; Neumann, Steffen; Razum, Matthias; Steinbeck, Christoph
NFDI4Chem: digital solutions for modern chemistry research
In: Planta Medica, 1 March 2026, abstract

Andres, Ann-Christin; Fink, Fabian; Schröter, Annett
DMP writing made easy: a hands-on workshop concept for chemists
In: Zenodo, 9 February 2026, conference poster

Stroemert, Philip; Borgelt, Hendrik; Linke, David; Doerr, Mark; Katabathuni, Bhavin; Koepler, Oliver; Kockmann, Norbert
ChemDCAT-AP: Enabling Semantic Interoperability with a Contextual Extension of DCAT-AP
In: arXiv, 2 February 2026, white paper

Bender, Theo; Herres-Pawlis, Sonja
Digitalkompetenz in der universitären Chemie vermitteln
In: Nachrichten aus der Chemie, 1 February 2026, journal article

Andres, Ann-Christin; Fink, Fabian; Schröter, Annett
DMP Writing Made Easy: A Hands-on Workshop for Chemists
In: Zenodo, 23 January 2026, instructional work

Characterisation Data of the Modular Photoreactor – FAIR4Chem Awardee Talk by Daniel Kowalczyk
In: YouTube, 7 January 2026, film

2025

Bender, Theo; Brüning, Christoph; Bellinger, Daniel; Schmidpeter, Thomas; Schatzschneider, Ulrich
Forschungsdatenmanagement für alle - Universitätsweite Einführung von Chemotion ELN
In: Bausteine Forschungsdatenmanagement, 18 December 2025, research paper

Bender, Theo
Reasons Against Publishing FAIR Data
In: Chemistry Views, 8 December 2025, journal article

Phan, Tieu-Long; Laffitte, Marcos E. Gonzalez; Weinbauer, Klaus; Merkle, Daniel; Andersen, Jakob L.; Fagerberg, Rolf; Gatter, Thomas; Stadler, Peter F.
SynKit: A Graph-Based Python Framework for Rule-Based Reaction Modeling and Analysis
In: J. Chem. Inf. Mod., 3 December 2025, research paper

Bender, Theo
Zweite Förderphase für Chemie-Konsortium NFDI4Chem
In: Nachrichten aus der Chemie, 1 December 2025, journal article

Bender, Theo; Bach, Felix; Hunold, Johannes; Koepler, Oliver
Latest Developments at NFDI4Chem: Digitisation, Ontologies and Perspectives
In: CICAG Distillate (formerly Newsletter), 1 December 2025, report

Data Management Plans
In: YouTube, 1 December 2025, film

Steinbeck, Christoph; Jung, Nicole; Bach, Felix; Neumann, Steffen; Herres‑Pawlis, Sonja; Liermann, Johannes C.; Koepler, Oliver; Bannwarth, Christoph; Bender, Theo; Bocklitz, Thomas W.; Boehm, Franziska; Bonatto Minella, Christian; Biedermann, Frank; Brack, Werner; Cunha, Ricardo; Czodrowski, Paul; Eberl, Franziska; Engel, Thomas; Engstfeld, Albert K.; Fischer, Tillmann G.; Friedrich, Pascal; Glorious, Frank; Golub, Benjamin; Grathwol, Christoph; Haag, Rainer; Hunold, Johannes; Jacob, Christoph R.; Johannsen, Jochen; Jollife, John D.; Kast, Stefan M.; Kettner, Carsten; Kuhn, Stefan; Lanza, Giacomo; Lisec, Jan; Manolikakes, Georg; Mata, Ricardo A.; Meiler, Jens; Müller, Matthias; Müller‑Pfefferkorn, Ralph; Ortmeyer, Jochen; Patterson, Wendy; Pleiss, Jürgen; Riedel, Annalisa; Riedel, Jens; Schatzschneider, Ulrich; Schuster, Leonie; Seeberger, Peter; Seibert, Johann‑Nikolaus; Stadler, Peter F.; Strömert, Philip; Strötgen, Robert; Théato, Patrick; Tielker, Nicolas; Tremouilhac, Pierre; Weinig, Hans‑Georg; Wenzel, Wolfgang; Zeitler, Kirsten
Proposal NFDI4Chem 2025-2030 In the National Research Data Infrastructure (NFDI) — Our Vision: All Chemists Publish FAIR Data
In: RIO Journal, 26 November 2025, journal article

Science Education meets Research Data Management
In: YouTube, 13 November 2025, film

Neumann, Steffen; Meier, René; Wenk, Michael; Elapavalore, Anjana; Nishioka, Takaaki; Schulze, Tobias; Stravs, Michael; Tsugawa, Hiroshi; Matsuda, Fumio; Schymanski, Emma L.
MassBank: an open and FAIR mass spectral data resource
In: Nucleic Acid Research, 11 November 2025, journal article

Pearman-Kanza, Samantha; Strömert, Philip
The Semantic Web and Chemistry: Challenges, Opportunities, and why having a Canon of Chemical Ontologies can help
In: Zenodo, 11 November 2025, presentation

Strömert, Philip; Borgelt, Hendrik; Linke, David; Doerr, Mark
Chem-DCAT-AP: Extending DCAT-AP using LinkML in Layers
In: Zenodo, 11 November 2025, presentation

Strömert, Philip; Borgelt, Hendrik
Ontologies4Chem Status Update: On the NFDI4Chem & NFDI4Cat Ontology Curation & Development Work
In: Zenodo, 11 November 2025, presentation

Feeding Open Databases with AI-powered Literature Extraction Tools: The COCONUT–MARCUS Pipeline
In: YouTube, 6 November 2025, film

Ortmeyer, Jochen; Fink, Fabian; Hoffmann, Alexander; Herres‑Pawlis, Sonja
Curricular and subcurricular teaching of RDM in chemistry to reach the next generation
In: Zenodo, 5 November 2025, presentation

RADAR4Chem – flexible, reliable FAIR data publication guaranteeing long-term availability
In: YouTube, 3 November 2025, film

Coca‑Lopez, Nicolas; Alcolea‑Rodriguez, Victor ; Bañares, Miguel A. ; Brockhauser, Sandor ; Gorenflot, Julien ; Henderson, Alex ; Hildebrandt, Ron ; Jeliazkova, Nina ; Kochev, Nikolay ; Lozano Diz, Enrique ; Pilat, Zdenek ; Polli, Dario ; Strömert, Philip ; Sturm, Chris ; Vanna, Renzo ; Portela, Raquel
Artificial Intelligence-Powered Raman Spectroscopy through Open Science and FAIR Principles
In: ACS Nano, 27 October 2025, journal article

Andres, Ann‑Christin; Schröter, Annett; Ortmeyer, Jochen; Fink, Fabian; Herres‑Pawlis, Sonja; Liermann, Johannes
NFDI4Chem's approach to efficient data management planning in chemistry
In: Zenodo, 15 October 2025, conference poster

Van Den Bossche, Tim; Alexandrov, Theodore; Bilbao, Aivett; Bittremieux, Wout; Brigante, Federico; Chambers, Matthew; Charkow, Joshua; Deutsch, Eric; Dowsey, Andrew; El Abiead, Yasin; Gabriels, Ralf; Hecht, Helge; Heuckeroth, Steffen; Klein, Joshua; Knierman, Michael; Martens, Lennart; Moritz, Robert; McCall, Laura‑Isobel; Neumann, Steffen; Perez‑Riverol, Yasset; Röst, Hannes; Price, Elliott; Shofstahl, Jim; Tabb, Dave; Uszkoreit, Julian; Vizcaíno, Juan; Wang, Mingxun; Willems, Sander; Winkelhardt, Dirk; Kohlbacher, Oliver; Wein, Samuel
mzPeak: designing a scalable, interoperable, and future-ready mass spectrometry data format
In: JPR, 2 October 2025, journal article

Schröter, Annett; Andres, Ann‑Christin; Bender, Theo; Hunold, Johannes; Ortmeyer, Jochen; Herres‑Pawlis, Sonja; Liermann, Johannes
Target group-specific approach of NFDI4Chem: Strategies to increase openness in the chemistry community
In: Zenodo, 21 September 2025, conference poster

Getting the recipe right: on extracting standardized synthesis procedures from literature
In: YouTube, 19 September 2025, film

How a Data Base can drive Progress in Combustion Science
In: YouTube, 11 September 2025, film

Fink, Fabian
NFDI4Chem's involvement in DMP4NFDI
In: Zenodo, 10 September 2025, presentation

Tielker, Nicolas; Lim, Michel; Kibies, Patrick; Gretz, Juliana; Hein-Janke, Björn; Chodun, Christian; Mata, Ricardo A.; Czodrowski, Paul; Kast, Stefan M.
The euroSAMPL1 pKa blind prediction and reproducible research data management challenge
In: Physical Chemistry Chemical Physics, 2 September 2025, journal article

Introduction to the open Lab-automation Communication Standard SiLA & Scientific Data Standard AnIML
In: YouTube, 26 August 2025, film

Research Data Management: Cargo Cult or indispensible prerequisite for scholarschip?
In: YouTube, 18 August 2025, film

Sherpa, Lincoln; Müller‑Pfefferkorn, Ralph; Neumann, Steffen
NFDI4Chem Converter Service
In: Zenodo, 4 August 2025, conference poster

Andres, Ann-Christin; Schröter, Annett; Ortmeyer, Jochen; Fink, Fabian; Herres-Pawlis, Sonja; Liermann, Johannes
NFDI4Chem's approach to efficient data management planning in chemistry
In: Zenodo, 4 August 2025, conference paper

Pelz, Peter; Kockmann, Norbert; Bernoth, Jan; Biniyaminov, Vitaly; Borgelt, Hendrik; Eberl, Franziska; Espinoza, Sara; Goedicke, Michael; Jung, Nicole; Lamm, Sascha
FAIR Data and Software Management in the Process Industry
In: Zenodo, 4 August 2025, conference paper

Busse, Christian; Demandt, Évariste; Deschler, Katharina; Eberl, Franziska; Eufinger, Jan; Fluck, Juliane; Hennig, Christine; Jansen, Lukas; Koepler, Oliver; Krieger, Ulrich; Miller, Bernhard; Pempe, Wolfgang; Schneide, Christiane; Schrade, Torsten; Schwarz, Annett; Seegert, Jörg; von Suchodoletz, Dirk; Trippel, Thorsten; Wiljes, Cord
Leistungsfähige Entscheidungsstrukturen für ein NFDI-Dienstportfolio - Impulse zu Kriterien, Entscheidungsverfahren und Portfoliomanagement
In: Zenodo, 23 July 2025, white paper

Deschler, Katharina; Eberl, Franziska; Eufinger, Jan; Fluck, Juliane; Jagusch, Gerald; Miller, Bernhard; Pittroff, Sarah; Simon, Holger; von Suchodoletz, Dirk; Trippel, Thorsten
Finanzflüsse für Dienste und Aufgaben - Impulse zur Kategorisierung von Finanzbedarfen nach Leistungsarten
In: Zenodo, 23 July 2025, white paper

Neidiger, Charlotte; Saier, Tarek; Kühn, Kai; Larignon, Victor; Färber, Michael; Bizzarri, Claudia; Šimek Tosino, Helena; Holzhauer, Laura; Erdmann, Michael; Nguyen, An; Harvey, Dean; Tremouilhac, Pierre; Kramer, Claudia; Hansch, Daniel; Schönle, Fabian; Alpin, Jana; Hartmann, Maximilian; Wagner, Jérome; Jung, Nicole; Bräse, Stefan
Implementation of an open chemistry knowledge base with a Semantic Wiki
In: Journal of Cheminformatics, 6 July 2025, journal article

Arndt, Susanne; Ganske, Anette; Hauschke, Christian; Strömert, Philip; Vogt, Lars
Terminology Metadata Recommendations by TIB (Version 20250630)
In: Zenodo, 30 June 2025, data management policy

Parks, Nicole A.
Data Stewardship: Supporting Cultural Change
In: Zenodo, 23 June 2025, presentation

Schröter, Annett; Andres, Ann‑Christin; Ortmeyer, Jochen; Fink, Fabian; Herres‑Pawlis, Sonja; Liermann, Johannes
Strategies for Effective RDM Training in Chemistry
In: Zenodo, 19 June 2025, conference poster

SiLA & RSpace as open-source backbone for laboratory automation and documentation
In: YouTube, 6 June 2025, film

Jung, Nicole
Die FAIR-Kolumne: Forschung festhalten
In: Nachrichten aus der Chemie, 30 May 2025, magazine article

Starman, Martin; Kirchner, Fabian; Held, Martin; Eschke, Catriona; Sahim, Sayed-Ahmad; Willumeit-Römer, Regine; Jung, Nicole; Bräse, Stefan
ELNdataBridge: facilitating data exchange and collaboration by linking Electronic Lab Notebooks via API
In: Journal of Cheminformatics, 26 May 2025, journal article

Herres‑Pawlis, Sonja; Parks, Nicole A.; Kröckert, Konstantin W.; Claßen, Fabian; Richtering, Walter; Müller, Matthias
Data-Producing Methods in CRC 985: Recommendations for Research Data Management in Large Interdisciplinary Projects
In: ing.grid, 16 May 2025, journal article

The role of Data Stewards in the adoption of FAIR and ELNs
In: YouTube, 16 May 2025, film

Lin, Chia-Lin; Huang, Pei-Chi; Wöll, Christof; Théato, Patrick; Kübel, Christian; Pilz, Lena; Jung, Nicole; Bräse, Stefan
Addressing standardization and semantics in an electronic lab notebook for multidisciplinary use: LabIMotion
In: Journal of Cheminformatics, 14 May 2025, journal article

Lister, Allyson; Bonatto Minella, Christian; Willighagen, Egon; Martens, Marvin; Granell, Ramon
The ELIXIR Toxicology Community Collection of FAIR-enabling standards and data resources
In: Zenodo, 28 April 2025, report

Hartmann, Thomas
Rechtliche Herausforderungen des FDM: Die wichtigsten Erkenntnisse mit Empfehlungen aus 5 Jahre NFDI4Chem
In: Zenodo, 25 April 2025, presentation

Vogt, Lars; Strömert, Philip; Matentzoglu, Nicolas; Karam, Naouel; Konrad, Marcel; Prinz, Manuel; Baum, Roman
Suggestions for extending the FAIR Principles based on a linguistic perspective on semantic interoperability
In: Scientific Data, 24 April 2025, journal article

Mustafa, Fatima; Lynch, Iseult; Theunis, Jan; Elapavalore, Anjana; Taha, Hiba Mohammed; Frey, Jeremy; Bach, Felix; Bonatto Minella, Christian; McEwen, Leah
Reusing Chemical Data Across Disciplines: Initiatives and Common Challenges
In: Chemistry International , 21 April 2025, journal article

Bender, Theo
10 Ways to Lose Your Research Data
In: Chemistry Views, 15 April 2025, journal article

Steinbeck, Christoph
The evolution of open science in cheminformatics: a journey from closed systems to collaborative innovation
In: Journal of Cheminformatics, 3 April 2025, journal article

Boehm, Franziska; Euler, Ellen; Klimpel, Paul; Rack, Fabian; Weitzmann, John
Creative Commons Public License (CCPL) : Kommentar und Handbuch für die Rechtspraxis
In: 2 April 2025, book

Euler, Ellen; Hartmann, Thomas; Wildgans, Julia
Creative Commons in der Wissenschaft (Open Science)
In: 2 April 2025, book chapter

Boehm, Franziska (editor); Euler, Ellen (editor); Klimpel, Paul (editor); Rack, Fabian (editor); Weitzmann, John (editor)
Creative Commons Public License (CCPL). Kommentar und Handbuch für die Rechtspraxis
In: 2 April 2025, book

Schröter, Annett; Manolikakes, Georg; Herres‑Pawlis, Sonja; Steinbeck, Christoph; Kast, Stefan M.; Mata, Ricardo; Engstfeld, Albert Kilian; Weinig, Hans‑Georg; Fink, Fabian; Hoffmann, Alexander; Andres, Ann‑Christin; Hausen, Daniela Adele
Digital and data literacy: challenges and solutions for implementation in chemistry-specific curricular teaching
In: Zenodo, 25 March 2025, presentation

Parks, Nicole A.; Fischer, Tillmann G.; Neumann, Steffen
Publishing Standards in Chemistry and Beyond
In: Zenodo, 19 March 2025, conference poster

Updates from the InChI
In: YouTube, 19 March 2025, film

Bonatto Minella, Christian; Bach, Felix
Advancing the Federated Repositories in NFDI4Chem
In: Zenodo, 17 March 2025, conference poster

Jacyszyn, Anna M.; Sack, Harald; Bach, Felix; Singson, Lea Sophie; Bonatto Minella, Christian; Zimmermann, Hannah; Jung, Nicole; Becker, Silvia; Loewe, Axel; Kerzenmacher, Tobias; Nierling, Linda; Dähms, Angelina Sophie; Silaban, Ely Nova Natalia
Information Infrastructures in the Era of AI: Opportunities and Challenges. E-Science-Tage workshop
In: Zenodo, 12 March 2025, presentation

Koepler, Oliver; Strömert, Philip; Hunold, Johannes
Activity Update - Report on 3rd Ontologies4Chem Workshop 2024
In: Zenodo, 6 March 2025, report

Punjabi, Dev; Huang, Yu-Chieh; Holzhauer, Laura; Tremouilhac, Pierre; Friederich, Pascal; Jung, Nicole; Bräse, Stefan
Infrared spectrum analysis of organic molecules with neural networks using standard reference data sets in combination with real-world data
In: Journal of Cheminformatics, 26 February 2025, journal article

Neumann, Steffen; Sherpa, Lincoln; Fischer, Tillmann G.; Jung, Nicole; Müller‑Pfefferkorn, Ralph
NFDI4Chem - Deliverable D4.3.2: NFDI4Chem Converter Service Infrastructure
In: Zenodo, 25 February 2025, report

Herrmann, David; Hodapp, Patrick; Starman, Martin; Huang, Pei-Chi; Lin, Chia-Lin; Le, Lan B. Q.; Fischer, Tillmann G.; Bizzarri, Claudia; Röse, Philipp; Oppel, Niklas; Klar, Jochen; Tremouilhac, Pierre; Holzhauer, Laura; Herres-Pawlis, Sonja; Hoffmann, Alexander; Seitz, Tobias; Dorn, Alrik; Zeitler, Kirsten; Jung, Nicole; Bräse, Stefan
Enhancing FAIRdata by providing digital workflows from data generation to the publication of data: an open source approach described for cyclic voltammetry
In: Chemical Science, 5 February 2025, journal article

Hausen, Daniela Adele; Jordan, Sabrina; Manske, Antje; Schröter, Annett
23 TrainingThings For Effective Webinars
In: Zenodo, 3 February 2025, instruction manual

Lin, Chia‑Lin; Huang, Pei‑Chi; Gräßle, Simone; Grathwol, Christoph; Tremouilhac, Pierre; Vanderheiden, Sylvia; Hodapp, Patrick; Herres‑Pawlis, Sonja; Hoffmann, Alexander; Fink, Fabian; Manolikakes, Georg; Opatz, Till; Link, Andreas; Marques, M Manuel B.; Daumann, Lena J.; Tsotsalas, Manuel; Biedermann, Frank; Mutlu, Hatice; Täuscher, Eric; Bach, Felix; Drees, Tim; Neumann, Steffen; Harivyasi, Shashank S.; Jung, Nicole; Bräse, Stefan
Linking Research Data with Physically Preserved Research Materials in Chemistry
In: Sci Data, 22 January 2025, journal article

Holzhauer, Laura; Shekhovtsev, Vitalii; Bruschi, Cecilia; Gunther, Mathis; Fuhr, Olaf; Hodapp, Patrick; Bizzarri, Claudia; Wenzel, Wolfgang; Jung, Nicole; Bräse, Stefan
Identification of novel triazolylquinoxaline-based metal complexes supported by experimental and virtual screenings
In: Dalton Transactions, 8 January 2025, journal article

Huang, Yu-Chieh; Tremouilhac, Pierre; Kuhn, Stefan; Huang, Pei-Chi; Lin, Chia-Lin; Schlörer, Nils; Taubert, Oskar; Götz, Markus; Jung, Nicole; Bräse, Stefan
(Semi-) Automatic Review Process for Common Compound Characterization Data in Organic Synthesis
In: ChemRxiv, 2 January 2025, preprint

2024

Frank, Maximilian; Heßelmann, Felicitas; Jolliffe, John; Miller, Bernhard; Vosskuhl, Johannes; Zänkert, Sandra
Error Needs Culture! Advancing Data Sharing by Acknowledging Errors
In: OSF Preprints, 20 December 2024, preprint

Soltau, Kerstin; Hofmann, Stefan; Bach, Felix
RADAR SW releas3 v 1.22.1
In: RADAR, 16 December 2024, repository

A glimpse on LARA and SciDatS
In: YouTube, 6 December 2024, film

Bender, Theo
Erfahrungsbericht: Laborjournal digital
In: Nachrichten aus der Chemie, 2 December 2024, journal article

LADS - Laboratory & Analytical Device Standard
In: YouTube, 28 November 2024, film

A FAIR Data Approach to Understanding Microplastic Pollution Through Spectroscopy
In: YouTube, 20 November 2024, film

Soltau, Kerstin; Bonatto Minella, Christian
NFDI4Chem Core Repositories and RADAR4Chem
In: Zenodo, 15 November 2024, presentation

From Pilot to Rollout: Introducing the BAM Data Store for Institutional RDM in Materials Science
In: YouTube, 13 November 2024, film

Schröter, Annett; Hausen, Daniela A.; Andres, Ann-Christin; Herres‑Pawlis, Sonja; Liermann, Johannes
Enhancing Research Data Management: A Chemistry-Specific Exercise Catalogue
In: Zenodo, 6 November 2024, conference poster

Play, Learn, Excel - Gamification in ELN Training with the Chemotion Files
In: YouTube, 30 October 2024, film

Bender, Theo; Jolliffe, John D.; Muganda, Willis; Popp, Christian; Ortmeyer, Jochen; Weinig, Hans‑Georg; Herres‑Pawlis, Sonja; Liermann, Johannes
FDM in die Community bringen: Strategische Kommunikation der NFDI4Chem-Initiative
In: Bausteine Forschungsdatenmanagement, 19 October 2024, journal article

How to make your NMR data FAIR: NFDI4Chem activities for processing, storing and publishing NMR data
In: YouTube, 1 October 2024, film

Koepler, Oliver; Strömert, Philip; Hunold, Johannes; Katabathuni, Bhavin; Oladazimi, Pooya; Fischer, Tillmann G.; Neumann, Steffen
NFDI4Chem's Semantic Data Hub: Central Resource for FAIR Chemistry Metadata and MIChIs
In: Zenodo, 16 September 2024, conference poster

Hausen, Daniela A.; Schröter, Annett; Andres, Ann-Christin; Golub‑Overbeck, Benjamin
27 FAIR RDM exercises - A (Chemistry-specific) Catalogue
In: Zenodo, 13 September 2024, lecture notes

Blanke, Gerd; Brammer, Jan; Baljozovic, Djordje; Khan, Nauman Ullah; Lange, Frank; Bänsch, Felix; Tovee, Clare A.; Schatzschneider, Ulrich; Hartshorn, Richard M.; Herres‑Pawlis, Sonja
Making the InChI FAIR and sustainable while moving to inorganics
In: Faraday Discussions, 4 September 2024, research paper

Krause, Celia; Bergmann, Katharina; Hausen, Daniela A.; Riedel, Roman; Windeck, Jürgen
Quality Criteria for DMP Templates (1.1)
In: Zenodo, 20 August 2024, research paper

Eberl, Franziska; Schneide, Christiane; Jansen, Lukas; Miller, Bernhard; Amelung, Lisa; Coors, Victoria; Danabalan, Renita; Demandt, Évariste; Ebert, Barbara; Engel, Judith; Eufinger, Jan; Espinoza, Sara; Ferenz, Stephan; Fritzsche, Franziska; Goedicke, Michael; Götz, Barbara; Hege, Cordula; Hennig, Christine; Hofmann, Adina; Hoffmann, Carsten; Jünemann, Sebastian; Jutz, Regina; Krieger, Ulrich; Lauke, Corinna; Rodrigues, Cristina M.; Meister, Maria; Pittroff, Sarah; Schatlowski, Nicole; Schleuß, Alina; Schmidt, Christian; Schwarz, Annett; Schwetje, Thorsten; Seegert, Jörg; Steinhart, Feray; Trippel, Thorsten; Zinke, Wolf
Collaborative work in NFDI - Version 2
In: Zenodo, 25 July 2024, report

Soltau, Kerstin; Hofmann, Stefan
FAIRness assessment as a catalyst of chemistry research repository transformation in Germany
In: Zenodo, 23 July 2024, grant application

Li, Mengdi; Lanza, Gisela; Fernandes, Ravi; Moshammer, Kai
Knowledge generation on combustion chemistry through automated database processing
In: 15 July 2024, conference poster

Neumann, Steffen; Andres, Ann‑Christin; Bach, Felix; Bender, Theo; Bonatto Minella, Christian; Eberl, Franziska; Fischer, Tillmann G.; Golub, Benjamin; Harivyasi, Shashank S.; Herres‑Pawlis, Sonja; Huang, Pei‑Chi; Hunold, Johannes; Jollife, John D.; Jung, Nicole; Liermann, Johannes C.; Nainala, Venkata Chandrasekhar; Razum, Matthias; Koepler, Oliver; Steinbeck, Christoph
Interim Report NFDI4Chem 2023
In: RIO Journal, 4 July 2024, journal article

Hausen, Daniela; Andres, Ann‑Christin
Chemistry-specific Data Management Plan Template based on DFG checklist
In: Zenodo, 27 June 2024, questionnaire

Sherpa, Lincoln; Neumann, Steffen; Fischer, Tillmann; Müller‑Pfefferkorn, Ralph
Helm chart of MS File Converter for Kubernetes deployment [ ver 1]
In: 12 June 2024, computer program

Rahrt, Rene; Hein‑Janke, Björn; Amarasinghe, Kosala N.; Shafique, Muhammad; Feldt, Milica; Guo, Luxuan; Harvey, Jeremy N.; Pollice, Robert; Koszinowski, Konrad; Mata, Ricardo A.
The Fe-MAN Challenge: Ferrates–Microkinetic Assessment of Numerical Quantum Chemistry
In: J. Phys. Chem. A, 4 June 2024, journal article

Strömert, Philip
Current Chemical Ontologies to Identify and Describe FAIR Chemical Research Data
In: Zenodo, 31 May 2024, presentation

Vogt, Lars; Strömert, Philip; Matentzoglu, Nicolas; Karam, Naouel; Konrad, Marcel; Prinz, Manuel; Baum, Roman
FAIR 2.0: Extending the FAIR Guiding Principles to Address Semantic Interoperability
In: arxiv.org, 6 May 2024, preprint

Rayya, Noura; Fischer, Tillmann; Hunold, Johannes; Lanza, Giacomo; Herres‑Pawlis, Sonja; Neumann, Steffen
NFDI4Chem - Deliverable D4.1.2: Guidance Document on MIChI
In: Zenodo, 30 April 2024, report

Hausen, Daniela A.; Andres, Ann-Christin; Schröter, Annett; Herres‑Pawlis, Sonja; Liermann, Johannes
Chemie-spezifisches Workshop-Konzept ausgerichtet am Laboralltag
In: Zenodo, 25 April 2024, conference poster

Andres, Ann‑Christin; Hausen, Daniela Adele; Ortmeyer, Jochen; Herres‑Pawlis, Sonja
Road to a Chemistry-Specific Data Management Plan
In: Data Science Journal, 22 April 2024, journal article

Strömert, Philip; Hunold, Johannes; Chalk, Stuart; McEwen, Leah; Koepler, Oliver
Guidance on how to use the IUPAC Gold Book as a canonical source for textual definitions in chemical ontologies
In: ChemRxiv, 15 April 2024, preprint

Ortmeyer, Jochen; Hausen, Daniela; Herres‑Pawlis, Sonja
Wo befinden wir uns in der digitalen Transformation wirklich?
In: Nachrichten aus der Chemie, 29 March 2024, journal article

Soltau, Kerstin; Hofmann, Stefan; Bach, Felix
RADAR* Software Release (Version 1.19.1)
In: RADAR, 21 March 2024, repository

Sherpa, Lincoln; Neumann, Steffen; Fischer, Tillmann; Müller‑Pfefferkorn, Ralph
Gitlab Repository: a) Mass Spectrometry Converter server (in OpenAPI specification) b) CI/CD pipeline of Automatic Conversion and validation c) Automatic Report Generation (PS: Conversion and validation of Bruker, Mass Hunter D and Sciex.wiff files) [Version 1]
In: 28 February 2024, computer program

Sherpa, Lincoln; Neumann, Steffen; Fischer, Tillmann; Müller‑Pfefferkorn, Ralph
Docker image of Mass Spectrometry File Converter [Version 1]
In: 28 February 2024, computer program

Soltau, Kerstin; Hofmann, Stefan; Bach, Felix
RADAR* Software Release (Version 1.18)
In: RADAR, 26 February 2024, repository

Maste, Stefan; Sharma, Bikramjit; Pongratz, Tim; Grabe, Bastian; Hiller, Wolf; Beck Erlach, Markus; Kremer, Werner; Kalbitzer, Hans R.; Marx, Dominik; Kast, Stefan M.
The accuracy limit of chemical shift predictions for species in aqueous solution
In: Phys. Chem. Chem. Phys., 5 February 2024, journal article

Kast, Stefan M.; Mata, Ricardo A.; Czodrowski, Paul; Tielker, Nicolas; Lim, Michel; Gretz, Juliana; Hein‑Janke, Björn; Kibies, Patrick; Chodun, Christian; Urban, Martin
euroSAMPL Challenge
In: 30 January 2024, web site

Nainala, Chandu; Sharma, Nisha; Rayya, Noura
nmrXiv-v1.0.0
In: GitHub, 30 January 2024, computer program

Ditfe, Toni; Bette, Eileen; Sultani, Haider N.; Otto, Alexaner; Wessjohann, Ludger A.; Arnold, Norbert; Westermann, Bernhard; Fischer, Tillmann G. (Data Curator)
Synthesis and biological evaluation of highly potent fungicidal deoxy-Hygrophorones
In: nmrXiv, 19 January 2024, dataset

Maste, Stefan; Sharma, Bikramjit; Pongratz, Tim; Marx, Dominik; Kast, Stefan M.
Data set to: The accuracy limit of chemical shift predictions for species in aqueous solution
In: RADAR4Chem, 18 January 2024, dataset

Çiçek, Serhat S.; Galarza Pérez, Mayra; Wenzel‑Storjohann, Arlette; Bezerra, Roberto M.; Segovia, Jorge F. O.; Girreser, Ulrich; Kanzaki, Isamu; Tasdemir, Deniz; Fischer, Tillmann G. (Data Curator)
Antimicrobial Prenylated Isoflavones from the Leaves of the Amazonian Medicinal Plant Vatairea guianensis Aubl.
In: nmrXiv, 16 January 2024, dataset

Patiny, Luc; Musallam, Hamed; Bolaños, Alejandro; Zasso, Michaël; Wist, Julien; Karayilan, Metin; Ziegler, Eva; Liermann, Johannes C.; Schlörer, Nils E.
NMRium: Teaching nuclear magnetic resonance spectra interpretation in an online platform
In: Beilstein J Org Chem, 5 January 2024, journal article

Prasse, Agneta; Munzert, Violoa; José, Elena; Zeller, Klaus‑Peter; Siehl, Hans‑Ullrich; Berger, Stefan; Sicker, Dieter; Fischer, Tillmann G.
Pulegon: Die Polei-Minze im Wandel der Zeiten
In: nmrXiv, 2 January 2024, dataset

Keltsch, Nils; Munzert, Violoa; Zeller, Klaus‑Oeter; Siehl, Hans‑Ullrich; Berger, Stefan; Sicker, Dieter; Fischer, Tillmann G. (Data Curator)
Linderazulen aus einer invasiven Pflanze. Delphi und sein violettes Wunder
In: nmrXiv, 2 January 2024, dataset

Schulze, Franziska; Titus, Juliane; Mettke, Peter; Berger, Stefan; Siehl, Hans‑Ullrich; Zeller, Klaus‑Peter; Sicker, Dieter; Fischer, Tillmann G. (Data Curator)
Karminsäure
In: nmrXiv, 2 January 2024, dataset

2023

Dumschott, Kathryn; Dörpholz, Hannah; Laporte, Marie‑Angelique; Brilhaus, Dominik; Schrader, Andrea; Usadel, Björn; Neumann, Steffen; Arnaud, Elizabeth; Kranz, Angela
Ontologies for increasing the FAIRness of plant research data
In: Front. Plant Sci., 30 November 2023, journal article

Dolcet, Paolo; Schulte, Mariam L.; Maurer, Florian; Jung, Nicole; Chacko, Rinu; Deutschmann, Olaf; Grunwaldt, Jan‑Dierk
LabIMotion ElectronicLab Notebookas Research Data Management tool in Catalysis
In: TIB Open Publishing, 7 September 2023, conference paper

Parks, Nicole A.; Fischer, Tillmann G.; Blankenburg, Claudia; Scalfani, Vincent F.; McEwen, Leah R.; Herres‑Pawlis, Sonja; Neumann, Steffen
Secondary publication: The current landscape of author guidelines in chemistry through the lens of research data sharing
In: RWTH Publications , 20 March 2023, journal article

2022

M. Krenn, Q. Ai, S. Barthel, N. Carson, A. Frei, N.C. Frey, P. Friederich, T. Gaudin, A.A. Gayle, K.M. Jablonka, R.F. Lameiro, D. Lemm, A. Lo, S.M. Moosavi, J.M. Nápoles-Duarte, A.K. Nigam, R. Pollice, K. Rajan, U. Schatzschneider, P. Schwaller, M. Skreta, B. Smit, F. Strieth-Kalthoff, C. Sun, G. Tom, G.F. von Rudorff, A. Wang, A. White, A. Young, R. Yu, A. Aspuru-Guzik
SELFIES and the future of molecular string representations
In: Patterns, 14 October 2022, research paper

J.C. Brammer, G. Blanke, C. Kellner, A. Hoffmann, S. Herres-Pawlis, U. Schatzschneider
TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
In: Journal of Cheminformatics, 28 September 2022, research paper

Computer Anwendungen

2026

Nainala, Chandu; Sharma, Nisha
nmrXiv - v2.1.0 This release improves public discovery, upload usability, API documentation reliability, and security protections around private samples and datasets. It also adds explorable public statistics, refines search behavior, improves molecular composition editing, resolves several deployment/OpenAPI issues, and optimizes compound search pagination.
In: GitHub, 23 July 2026, computer application

Chandu, Nainala; Sharma, Nisha
nmrXiv - v2.0.0 Overview- This release delivers major improvements across the public catalog, submission workflow, DOI and citation handling, ELN integrations, dashboard usability, security hardening, and platform infrastructure. It also includes a large framework upgrade, improved CI coverage, and several fixes for publishing, search, authentication, embargo handling, license caching, NMRium route resolution, and terminology autocomplete.
In: https://github.com/NFDI4Chem/nmrxiv/releases#release-v2.0.0, 15 July 2026, computer application

Musallam, Hamed; Nainala, Chandu; Sharma, Nisha
nmrKit - v1.0.0 This release introduces major enhancements to the NMRium Converter API, adding automated NMR data processing, spectrum parsing, prediction, and analysis capabilities. New features include 1D/2D automatic processing, automatic range and zone detection, peak shape selection, spectrum prediction from molecular structures, and seamless integration with NMRium Core, NMR-RESPredict, and NMRShiftDB. The release also strengthens deployment and developer workflows with Docker Compose support, automated builds, improved CI/CD, and updated NMRium dependencies. Numerous bug fixes improve Docker deployment, API stability, testing, and code quality, while documentation has been updated to simplify deployment and integration.
In: GitHub, 15 July 2026, computer application

Musallam, Hamed; Nainala, Chandu; Sharma, Nisha
NMRium React Wrapper v1.2.0 This release significantly enhances the NMRium React Wrapper by updating the embedded NMRium application through multiple major versions, culminating in NMRium v2.2.0. It introduces a new integration workspace, improved tab management, and expanded integration APIs while incorporating numerous usability enhancements across spectrum analysis, metadata editing, visualization, and settings. The release also delivers major improvements to NMRium, including automatic peak picking, enhanced baseline correction, ¹³C assignment support, improved spectrum visualization and metadata editing, richer customization options, and performance optimizations. In addition, several bug fixes improve data loading, event handling, stability, and overall user experience, making the wrapper more reliable and feature-rich for integration into third-party applications.
In: GitHub, 17 June 2026, computer application

2025

Nainala, Chandu; Musallam, Hamed; Sharma, Nisha
nmrKit
In: GitHub, 31 October 2025, computer application, computer program

Nainala, Chandu; Sharma, Nisha
nmrXiv-v1.7.0
In: GitHub, 1 October 2025, computer application, computer program

Nainala, Chandu; Sharma, Nisha
nmrXiv-v1.6.0
In: GitHub, 22 September 2025, computer application, computer program

Nainala, Chandu; Musallam, Hamed; Sharma, Nisha
nmrium-react-wrapper-v1.1.0
In: GitHub, 4 September 2025, computer application, computer program

Nainala, Chandu; Sharma, Nisha
nmrXiv-v1.5.0
In: GitHub, 1 September 2025, computer application, computer program

Nainala, Chandu; Musallam, Hamed; Sharma, Nisha
nmrxiv-nodejs-microservice-v0.5.0
In: GitHub, 20 August 2025, computer application, computer program

Nainala, Chandu; Musallam, Hamed; Sharma, Nisha
nmrxiv-nodejs-microservice-v0.7.0
In: GitHub, 20 August 2025, computer application, computer program

Nainala, Chandu; Musallam, Hamed; Sharma, Nisha
nmrxiv-nodejs-microservice-v0.4.0
In: GitHub, 19 August 2025, computer application, computer program

Sharma, Nisha
repo-helm-charts
In: GitHub, 15 August 2025, computer application, computer program

Nainala, Chandu; Sharma, Nisha
nmrXiv-v1.4.0
In: GitHub, 13 August 2025, computer application, computer program

Nainala, Chandu; Musallam, Hamed; Sharma, Nisha
nmrium-react-wrapper-v1.0.0
In: GitHub, 7 July 2025, computer application, computer program

Nainala, Chandu; Musallam, Hamed; Sharma, Nisha
nmrium-react-wrapper-v0.9.0
In: GitHub, 25 April 2025, computer application, computer program

2024

Nainala, Chandu; Musallam, Hamed; Sharma, Nisha
nmrium-react-wrapper: v0.8.0
In: GitHub, 21 June 2024, computer application, computer program

Nainala, Chandu; Sharma, Nisha; Rayya, Noura
nmrXiv-v1.3.0
In: GitHub, 19 June 2024, computer application, computer program

Nainala, Chandu; Sharma, Nisha; Rayya, Noura
nmrXiv- v1.2.0
In: GitHub, 2 May 2024, computer application, computer program

Nainala, Chandu; Musallam, Hamed; Sharma, Nisha
nmrxiv-nodejs-microservice-v0.3.0
In: GitHub, 20 March 2024, computer application, computer program

Nainala, Chandu; Musallam, Hamed; Sharma, Nisha
nmrxiv-nodejs-microservice:v0.2.0
In: GitHub, 7 March 2024, computer application, computer program

Nainala, Chandu; Musallam, Hamed; Sharma, Nisha
nmrium-react-wrapper-v0.7.0
In: GitHub, 19 February 2024, computer application, computer program

Sharma, Nisha
repo-helm-charts
In: GitHub, 1 February 2024, computer application, computer program

Publikationen

2026

2025

2024

2023

2022

Computer Anwendungen

2026

2025

2024

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