Welcome to the News Digest – RDM in Natural Science. Each week, I explore the latest developments in research data management, focusing specifically on natural sciences, and provide a concise overview. Let us dive right in.
chem-bla-ics
Unique identifiers for molecular inorganics
In a blog post on chem-bla-ics Egon Willighagen has a look at the unique identifiers for molecular inorganics. Egon Willighagen is providing insights on how to convert molecular structures from SMILES to InChI via the V3000 MDL Molefile, and is testing the latest capabilities of the latest InChI (beta) version in regard to representing molecular inorganics. Well worth a look, specially if you are interested in the representation of chemical substances as strings.
Link to the blog post with DOI: 10.59350/chem_bla_ics
PSDI
Reproducibility in electrochemistry
The recording of the next session of the PSDI "From Project to Platform" webinar series is out. The series is focusing on PSDI pathfinder funder projects. This time it is about reproducibility in electrochemistry. Josh Bailey and Hugh O'Connor introduce the project, discuss the challenges in reproducibility in electrochemistry, specifically with flow batteries. In the project, multiple institutions run the same electrochemistry experiment, collected (meta)data and analysed the results. Furthermore, the data is made available in a public repository and nicely accessibly via a dashboard. All of this is explained in the talk, so I recommend having a look. For the description of the data infrastructure and workflows used, check the video around 30 min.
Link to presentation in Zenodo with DOI: 10.5281/zenodo.21700990
RSpace
AI agent as a team member
Artificial intelligence (AI) is everywhere nowadays, and it is only a question of time, when it will be activity involved in the documentation of research. In the latest RSPace blog article, Tilo Mathes discusses how any AI agent can help you with your workflows and what "trust" is in the context of AI supported data documentation looks like. In the post, you will also find examples on how to already include AI in your work with RSpace. It is a quick read, but there are some ideas we should keep in mind, when granting access to our data documentation to an AI.
Link to the blog post on the RSpace webpage
The FAIR Elephant
Next Ask The Elephant meeting
On August 13, it is time for the second pilot session of Ask The Elephant. A monthly open discussion round organised by myself and open to researchers as well as RDM professionals. Each session starts with a brief introduction, a guiding topic which leads to an open discussion. Last time we had a look at the latest Chemotion ELN version and discussed electronic lab notebooks more in general, also things like accessibility and much more.
This time the topic will be gamification in RDM, and as an example, we are having a look at the RDM game "Causal Coffee & Casual Cats" by MaRDI and how to make it your own. Follow the link for more information and registration to Ask The Elephant
Link to Ask The Elephant on the webpage of The FAIR Elephant
Outro
That's it for today. Thanks for reading, and see you next week.
Benjamin
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