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The Repository Chemotion: Infrastructure for Sustainable Research in Chemistry

preprint
submitted on 24.04.2020 and posted on 27.04.2020 by Pierre Tremouilhac, Chia-Lin Lin, Pei-Chi Huang, Yu-Chieh Huang, An Nguyen, Nicole Jung, Felix Bach, Robert Ulrich, Bernhard Neumair, Achim Streit, Stefan Bräse

We describe the development of a repository for chemistry research data (called Chemotion) that provides solutions for current challenges to store research data in a feasible manner, allowing the conservation of domain specific information in a machine readable format. A main advantage of the repository Chemotion is the comprehensive functionality, which offers options to collect, prepare and reuse data using discipline specific methods and data processing tools. For selected analytical data, automated procedures are implemented to facilitate the curation of the data. Chemotion provides functions to facilitate the publishing process of data and the citation of the deposited data. It supports automated Digital Object Identifier (DOI) generation, the comparison of the submissions with PubChem instances, and workflows for peer reviewing of the submissions including embargo settings. The described developments were used to establish a research data infrastructure that is hosted at the Karlsruhe Institute of Technology (KIT), including the necessary storage and support to build a new community-driven repository as a comprehensive alternative to commercial databases.

Funding

DFG project number: 266379491

Science Data Center MoMaF funded by the Ministry of Science, Research and the Arts of Baden-Württemberg

History

Email Address of Submitting Author

nicole.jung@kit.edu

Institution

Karlsruher Institut für Technologie

Country

Germany

ORCID For Submitting Author

0000-0001-9513-2468

Declaration of Conflict of Interest

no conflict of interest

Exports