The repository Chemotion provides solutions for current challenges to store research data in a feasible manner. A main advantage of Chemotion is the comprehensive functionality, offering options to collect, prepare, and reuse data with discipline‐specific methods and data‐processing tools.
For scientific progress, access to information and data is of highest importance. While in the past, scientific results in chemistry were published in most of the cases without original data records, a currently arising cultural change concerning the provision of research data offers new chances for the quality and speed of scientific progress. The repository Chemotion is an infrastructure that was established for chemistry and related disciplines to preserve molecular synthesis and characterization data. The focus of the repository is on data of chemical reactions and processes including the corresponding analytical data such as chromatography or spectroscopy data. The repository provides these data for other scientists to foster their re‐use and to allow a fast reproduction of published work. To achieve this goal, several automated but also peer‐review mechanisms in the repository support the providers with suitably preparing their data.
<p>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. </p>
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