Publications

@article{Ortmeyer2024,

title = {Wo befinden wir uns in der digitalen Transformation wirklich?},

author = {Jochen Ortmeyer and Daniela Hausen and Sonja Herres-Pawlis},

url = {https://doi.org/10.1002/nadc.20244142251},

doi = {10.1002/nadc.20244142251},

year  = {2024},

date = {2024-03-29},

urldate = {2024-03-29},

journal = {Nachrichten aus der Chemie},

volume = {72},

issue = {4},

pages = {15-17},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {The Chemistry Workflow of the Future},

author = {Vera Köster, John Jolliffe},

url = {https://www.chemistryviews.org/the-chemistry-workflow-of-the-future/},

doi = {10.1002/chemv.202400004},

year  = {2024},

date = {2024-02-06},

urldate = {2024-02-06},

journal = {ChemistryViews},

abstract = {Dr. John Jolliffe is Project Manager for NFDI4Chem at the Johannes Gutenberg University in Mainz, Germany. In this interview with Dr. Vera Koester for ChemistryViews, he discusses effective research data management for chemists, the advantages of electronic lab notebooks, their impact on scientific progress, and the fears scientists may have.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Rauh2023,

title = {Data format standards in analytical chemistry},

author = {David Rauh and Claudia Blankenburg and Tillmann G. Fischer and Nicole Jung and Stefan Kuhn and Ulrich Schatzschneider and Tobias Schulze and Steffen Neumann},

doi = {10.5445/IR/1000150893},

year  = {2023},

date = {2023-11-15},

urldate = {2023-11-15},

journal = {KITopen,  secondary publications, postprint},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Results of a Three-Year Survey on the Implementation of Research Data Management and the Electronic Laboratory Notebook (ELN) Chemotion in an Advanced Inorganic Lab Course},

author = {Fabian Fink and Alexander Hoffmann and Sonja Herres-Pawlis},

doi = {https://doi.org/10.1021/acs.jchemed.3c00380},

year  = {2023},

date = {2023-10-12},

urldate = {2023-10-12},

journal = {Journal of Chemical Education},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Towards a Versatile Terminology Service for Empowering FAIR Research Data: Enabling Ontology Discovery, Design, Curation, and Utilization Across Scientific Communities},

author = {Philip Strömert and Vatsal Limbachia and Pooya Oladazimi and Johannes Hunold and Oliver Koepler},

url = {https://ebooks.iospress.nl/doi/10.3233/SSW230005},

doi = {10.3233/SSW230005},

year  = {2023},

date = {2023-09-22},

urldate = {2023-09-22},

journal = {Knowledge Graphs: Semantics, Machine Learning, and Languages},

volume = {Volume 56},

pages = {53 - 69},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Dataset: The current landscape of author guidelines in chemistry through the lens of research data sharing},

author = {Nicole A. Parks and Tillmann G. Fischer and Claudia Blankenburg and Vincent F. Scalfani and

Leah R. McEwen and Sonja Herres-Pawlis and Steffen Neumann},

url = {https://doi.org/10.22000/702},

doi = {10.22000/702},

year  = {2023},

date = {2023-02-27},

urldate = {2023-02-27},

journal = {RADAR4Chem},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {The current landscape of author guidelines in chemistry through the lens of research data sharing},

author = {Nicole A. Parks and Tillmann G. Fischer and Claudia Blankenburg and Vincent F. Scalfani and

Leah R. McEwen and Sonja Herres-Pawlis and Steffen Neumann},

doi = {10.1515/pac-2022-1001},

year  = {2023},

date = {2023-02-24},

urldate = {2023-02-24},

journal = {Pure and Applied Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokeyc,

title = {NFDI4Chem—A Research Data Network for International Chemistry},

author = {Christoph Steinbeck and Oliver Koepler and Sonja Herres-Pawlis and Felix Bach and Nicole Jung and Matthias Razum and Johannes C. Liermann and Steffen Neumann},

url = {https://doi.org/10.1515/ci-2023-0103},

doi = {10.1515/ci-2023-0103},

year  = {2023},

date = {2023-01-19},

urldate = {2023-01-19},

journal = {Chemistry International},

volume = {45},

issue = {1},

pages = {8-13},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Herres-Pawlis2022,

title = {Minimum Information Standards in Chemistry: A Call for Better Research Data Management Practices},

author = {Sonja Herres-Pawlis and Felix Bach and Ian J. Bruno and Stuart J. Chalk and Nicole Jung and Johannes C. Liermann and Leah R. McEwen and Steffen Neumann and Christoph Steinbeck and Matthias Razum and Oliver Koepler},

url = { https://doi.org/10.1002/anie.202203038},

doi = {10.1002/anie.202203038},

year  = {2022},

date = {2022-11-08},

urldate = {2022-11-08},

journal = {Angew. Chem. & Angew. Chem. Int. Ed.},

volume = {61},

number = {e202203038},

issue = {51},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Mindestinformationsstandards in der Chemie: Ein Appell zum besseren Umgang mit Forschungsdaten},

author = {Sonja Herres-Pawlis and Felix Bach and Ian J. Bruno and Stuart J. Chalk and Nicole Jung and Johannes C. Liermann and Leah R. McEwen and Steffen Neumann and Christoph Steinbeck and Matthias Razum and Oliver Koepler},

url = { https://doi.org/10.1002/ange.202203038},

doi = {10.1002/ange.202203038},

year  = {2022},

date = {2022-11-08},

urldate = {2022-11-08},

journal = {Angewandte Chemie},

volume = {134},

issue = {51},

pages = {e202203038},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{KRENN2022100588,

title = {SELFIES and the future of molecular string representations},

author = {Mario Krenn and Qianxiang Ai and Senja Barthel and Nessa Carson and Angelo Frei and Nathan C. Frey and Pascal Friederich and Théophile Gaudin and Alberto Alexander Gayle and Kevin Maik Jablonka and Rafael F. Lameiro and Dominik Lemm and Alston Lo and Seyed Mohamad Moosavi and José Manuel Nápoles-Duarte and AkshatKumar Nigam and Robert Pollice and Kohulan Rajan and Ulrich Schatzschneider and Philippe Schwaller and Marta Skreta and Berend Smit and Felix Strieth-Kalthoff and Chong Sun and Gary Tom and Guido {Falk von Rudorff} and Andrew Wang and Andrew D. White and Adamo Young and Rose Yu and Alán Aspuru-Guzik},

url = {https://www.sciencedirect.com/science/article/pii/S2666389922002069},

doi = {10.1016/j.patter.2022.100588},

issn = {2666-3899},

year  = {2022},

date = {2022-10-14},

urldate = {2022-10-14},

journal = {Science Direct},

volume = {3},

issue = {10},

pages = {100588},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ortmeyer2022,

title = {Treatment of research data},

author = {Jochen Ortmeyer and John D. Jolliffe},

url = { https://doi.org/10.1002/nadc.20224131398},

doi = {10.1002/nadc.20224131398},

year  = {2022},

date = {2022-09-30},

urldate = {2022-09-30},

journal = {Nachrichten aus der Chemie},

volume = {70},

issue = {10},

pages = {16-17},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Brammer2022,

title = {TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson},

author = {Jan C. Brammer and Gerd Blanke and Claudia Kellner and Alexander Hoffmann and Sonja Herres-Pawlis and Ulrich Schatzschneider},

url = {https://doi.org/10.1186/s13321-022-00640-5},

doi = {10.1186/s13321-022-00640-5},

year  = {2022},

date = {2022-09-28},

urldate = {2022-09-28},

journal = {Journal of Cheminformatics},

volume = {14},

number = {66},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Rauh2022,

title = {Data format standards in analytical chemistry},

author = {David Rauh and Claudia Blankenburg and Tillmann G. Fischer and Nicole Jung and Stefan Kuhn and Ulrich Schatzschneider and Tobias Schulze and Steffen Neumann},

doi = {10.1515/pac-2021-3101},

year  = {2022},

date = {2022-07-11},

urldate = {2022-07-11},

journal = {Pure and Applied Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Fink2022,

title = {Sharing is Caring: Guidelines for Sharing in the Electronic Laboratory Notebook (ELN) Chemotion as applied by a Synthesis-oriented Working Group},

author = {Fabian Fink and Henrika M. Hüppe and Dr. Nicole Jung and Dr. Alexander Hoffmann and Prof. Dr. Sonja Herres-Pawlis},

url = { https://doi.org/10.1002/cmtd.202200026},

doi = {10.1002/cmtd.202200026},

year  = {2022},

date = {2022-05-18},

urldate = {2022-05-18},

journal = {Chemistry-Methods},

number = {e202200026},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Strömert2022,

title = {Ontologies4Chem: the landscape of ontologies in chemistry},

author = {Philip Strömert and Johannes Hunold and André Castro and Steffen Neumann and Oliver Koepler},

url = {https://doi.org/10.1515/pac-2021-2007},

doi = {10.1515/pac-2021-2007},

year  = {2022},

date = {2022-03-24},

urldate = {2022-03-24},

journal = {Pure and Applied Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Herres-Pawlis2021,

title = {Leitartikel: Den Datenschatz endlich heben},

author = {Sonja Herres-Pawlis and Johannes Liermann},

url = {https://doi.org/10.1002/nadc.20214117508},

doi = {10.1002/nadc.20214117508},

year  = {2021},

date = {2021-09-30},

urldate = {2021-09-30},

journal = {Nachrichten aus der Chemie},

volume = {69},

number = {10},

pages = {3},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ortmeyer2021,

title = {NFDI4Chem – Fachkonsortium für die Chemie},

author = {Jochen Ortmeyer and Florian Schön and Sonja Herres-Pawlis and Nicole Jung and Felix Bach and Johannes Liermann and Steffen Neumann and Christian Popp and Matthias Razum and Oliver Koepler and Christoph Steinbeck},

url = {https://doi.org/10.17192/bfdm.2021.2.8340},

doi = {10.17192/bfdm.2021.2.8340},

year  = {2021},

date = {2021-07-28},

urldate = {2021-07-28},

journal = {Bausteine Forschungsdatenmanagement},

volume = {2},

pages = {34-45},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Jung2021,

title = {NFDI4Chem – Infrastruktur für den digitalen Wandel in der Chemischen Forschung},

author = {Nicole Jung and Steffen Neumann and Oliver Koepler and Felix Bach and Christian Popp and Sonja Herres-Pawlis and Johannes Liermann and Matthias Razum and Christoph Steinbeck},

url = {https://bunsen.de/bmo/nfdi4chem},

doi = {10.26125/r978-6f93},

year  = {2021},

date = {2021-02-19},

urldate = {2021-02-19},

journal = {Bunsen-Magazin},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Koepler2020,

title = {Forschungsdatenmanagement - Zeit für den Abschied vom analogen Laborbuch},

author = {Oliver Koepler and Johannes Liermann and Florian Schön and Sonja Herres-Pawlis},

url = {https://doi.org/10.1002/nadc.20204095910},

doi = {10.1002/nadc.20204095910},

year  = {2020},

date = {2020-12-01},

urldate = {2020-12-01},

journal = {Nachrichten aus der Chemie},

volume = {68},

number = {12},

pages = {20-23},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{herres_pawlis_sonja_2020_3010,

title = {Research Data in Chemistry ‐ Results of the first NFDI4Chem Community Survey},

author = {Sonja Herres-Pawlis and Johannes C. Liermann and Oliver Koepler

},

doi = {10.1002/zaac.202000339},

year  = {2020},

date = {2020-10-30},

urldate = {2020-10-30},

journal = {Zeitschrift für anorganische und allgemeine Chemie},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Steinbeck2020-qj,

title = {NFDI4Chem - Towards a National Research Data Infrastructure  for Chemistry in Germany},

author = {Christoph Steinbeck and Oliver Koepler and Felix Bach and Sonja Herres-Pawlis and Nicole Jung and Johannes C Liermann and Steffen Neumann and Matthias Razum and Carsten Baldauf and Frank Biedermann and Thomas W Bocklitz and Franziska Boehm and Frank Broda and Paul Czodrowski and Thomas Engel and Martin G Hicks and Stefan M Kast and Carsten Kettner and Wolfram Koch and Giacomo Lanza and Andreas Link and Ricardo A Mata and Wolfgang E Nagel and Andrea Porzel and Nils Schlörer and Tobias Schulze and Hans-Georg Weinig and Wolfgang Wenzel and Ludger A Wessjohann and Stefan Wulle},

doi = {10.3897/rio.6.e55852},

year  = {2020},

date = {2020-06-26},

urldate = {2020-06-26},

journal = {RIO Journal},

publisher = {Pensoft Publishers},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{HerresPawlis2019-df,

title = {NFDI4Chem: Shaping a Digital and Cultural Change in Chemistry},

author = {Sonja Herres‐Pawlis and Oliver Koepler and Christoph Steinbeck},

year  = {2019},

date = {2019-01-01},

urldate = {2019-01-01},

volume = {131},

number = {32},

pages = {10880--10882},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Koepler2018-mb,

title = {Forschungsdaten besser managen},

author = {Oliver Koepler},

url = {https://doi.org/10.1002/nadc.20184081858},

doi = {10.1002/nadc.20184081858},

year  = {2018},

date = {2018-01-01},

journal = {Nachr. Chem.},

volume = {66},

number = {11},

pages = {1031--1031},

keywords = {},

pubstate = {published},

tppubtype = {article}

}