To facilitate and improve academic scientific work on research projects, an electronic laboratory notebook (ELN) and a repository for research data are developed as open source software at the Karlsruhe Institute of Technology (KIT). The two systems can be used in combination or independently to plan, record, store and disclose experiments or research data.<br/>For most of the scientists, the higher efficiency of work processes, in combination with an easier access to molecular structure related data, are the main reasons to use an ELN. But ELNs offer more, they are a key prerequisite to a comprehensive documentation of research processes, the digital storage of research data, and its reuse. ELNs do not only allow faster research processes and faster access to information, but also enable researchers to store and manage data in a standardized way with automatically generated identifiers and descriptors. This is important for the single bench chemist but it is even more important for the scientific community which benefits from this resource of well-organized research data if mechanisms for its disclosure are established. The Chemotion-ELN offers several options to share or export research data and to generate reports based on the available digital information in an automatic manner. The latter option can be used for internal reviews, the agglomeration of data collections for other databases or the generation of documents to be used as supporting information. The disclosure of research data to the public is possible by a direct transfer of information to an open access repository (Chemotion repository). The interoperable systems ELN and repository guarantee on the one hand an easy process for the disclosure of information and on the other hand the availability of comprehensive data including primary data and descriptions. The access to the chemistry data via the Chemotion repository should facilitate the in silico and experimental verification of research results and, on a long term, a reuse of experimental data for automated chemical syntheses. The basic options and mechanisms of the developed software including the reporting functionality will be described, and in particular, the progress on the development and the use of the repository will be highlighted. Additionally, a few examples of the currently ongoing work of the Chemotion group considering solutions to achieve a better reproducibility in chemistry research will be presented.

Scope of ELNs and repositories to improve scientific documentation and reporting: Examples taken from the Chemotion-ELN and Chemotion-Repository

256th National Meeting (2018)

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