Research Group Member
This article applies to research group members (PhD students, Postdocs and other scientists), who are generating scientific data.
As a research group member, you are the one who is doing the actual research. That means, you are generating lots of data while working practically or theoretically, e.g. analytical data or reaction protocols. All these data are accompanied by metadata. As a scientist, you are responsible for the documentation of this data in order to ensure that the data can be archived in a FAIR (Findable, Accessible, Interoperable, Re-usable) manner. Many funding institutions encourage or even enforce the publication of FAIR data. Therefore, your supervisor should provide you with information on how to handle your data or even a data management plan for good data organisation practices.
In recent years, many new digital tools have been developed to support researchers with their RDM needs. The technical possibilities are briefly explained below. For more details, please refer to the linked related chapters. If you want to learn more about domain-specific data production methods, have a look at the domain-specific profiles.
The most efficient way to properly handle your research data and corresponding metadata starts when planning the experiment according to the data life cycle (see figure on the right). In order to have all data directly available in a digital format, the use of electronic lab notebooks (ELNs) is strongly recommended. ELNs can support you in your daily work, from planning experiments to data processing and analysis. For example, after peak assignment in an obtained spectroscopic dataset—which can be performed entirely in one digital environment—peak lists can automatically be generated by ELNs such as the Chemotion ELN for theses or publications. Furthermore, ELNs are very powerful in preparing your data for data publication in suitable repositories as well as for data storage and archiving. You are therefore facilitating future research in your working group by assembling an internal database in an invaluable manner. In addition to the group you are working in, publishing well-organised and documented research data can help other researchers significantly in terms of searching and re-using your data. Best practice examples can guide you to better understand how efficient data handling works.
Recommendations – how to start
The use of an ELN for data handling has clear advantages (see above). Generally, selecting an ELN and a repository for data deposition depends on the chemical sub-domain. Since 60 % of the chemists work synthetically, the electronic lab notebook Chemotion ELN in combination with the repository Chemotion Repository may be the right choice for you.
- Data life cycle fully covered—from experiment planning to publication
- Drawing chemical structures—automatic calculation of quantities and yields
- Many spectra can be directly analysed in the Chemotion environment using ChemSpectra
- Experimental information for the experimental section of theses or publications can be generated and exported by the software—no manual peak listing required
- A plausibility check is available for NMR spectra
- SciFinder search is directly integrated
- Building an internal database—advancing collaboration and data exchange in the group.
- Seamless export from ELN to repository as a FAIR data deposit with a persistent identifier (DOI) for each molecule
- User management—access rights, sharing, and syncing.
- Academic version is free of charge
When running your own Chemotion instance, you keep control of your data.
For more information on Chemotion, the Chemotion introductory video (in German) provides a good overview of Chemotion as a tool in research data management.
No matter if you are working with Chemotion, another ELN, or a traditional handwritten notebook, the data need to be stored in a repository according to the FAIR principles. If you are not using the Chemotion ELN, you can still deposit your data in the Chemotion Repository. In addition, a plethora of repositories exist in chemistry, some of which are sub-domain specific, such as MassBank for mass spectrometry data.