Organic Chemistry

The Repository Chemotion: Infrastructure for Sustainable Research in Chemistry


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.


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Supplementary material

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SI chemotion repository ChemRxiv

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