Research Group Leader
This article applies to research group leaders, who plan to organise the RDM of their group.
As research group leader, you are responsible for the research data organisation of your group. Many research institutions and also most funding institutions require or give internal RDM guidelines (e.g. DFG checklist, BMBF, EU guidelines) and recommend the set-up of data management plans in order to ensure that the data are archived in a FAIR (Findable, Accessible, Interoperable, Re-usable) manner. Many funding institutions encourage or even enforce the publication of FAIR data.
In recent years, many new digital tools have been developed to support researchers in their RDM needs. The technical possibilities are briefly outlined below. For more details, please refer to the related chapters, many of which are directly linked.
Digitisation of research data only after the end of the production process is most tedious and time-consuming.
Therefore, it is more efficient to capture the data and their corresponding metadata as early as from the planning of the experiment. Here, electronic lab notebooks (ELN) facilitate everyday work considerably: the planning of the experiment, the documentation of experimental procedures, the analysis of the obtained spectroscopic data as well as the peak assignment can all be completed in one digital environment. And even better: complete experiment reports with analytical data (e.g. for the supporting information for publications) can be generated automatically by the ELN.
The time invested to set up the ELN and to organise the experiments thus pays off in numerous ways: In addition to facilitating documentation, the storage of the produced data in a FAIR format in a repository is simplified. Also, the data organisation for the research group can be improved by setting up an internal database. This is invaluable for growing working groups.
How to start
The choice of ELN and of the repository for the data deposition depends on the chemical sub-domain. Please have a look at the user profiles for domain-specific details. Moreover, the best practice examples can help visualise how efficient RDM works.
Of all chemists, 60 % work synthetically. There are many advantages of using the ELN Chemotion as a whole working group.
- Free and transparent open source software
- Capturing data directly from the experiment planning phase
- Experimental reports for publications/theses automatically generated by the software
- Improving collaboration and data exchange within the group
- Seamless export of FAIR and citable records to the Chemotion Repository.
- Integration of SciFinder search
- Many spectra can be directly analysed in the Chemotion environment using ChemSpectra (including a plausibility check for NMR spectra)
When running your own Chemotion instance, you remain in control of your own data
The Chemotion introductory video (in German) provides a good overview of Chemotion as a tool in research data management.
If you are already working with another ELN or prefer to stay with the traditional notebook, the data should still be published in a repository in a FAIR manner. Multiple repositories already exist in chemistry. Nevertheless, even without using the Chemotion ELN, the data can still be transferred to the Chemotion Repository. Advantages of the Chemotion Repository include the assignment of a DOI to the molecule and the collection of all analytical data in one place.
MS data can be deposited at MassBank. With nmrXiv, a similar repository for NMR data is currently under construction. Computational data are well-preserved at ioChem-BD.
For a growing list of recommended chemistry repositories, please refer to our section on how to choose the right repo.