Which disciplines are part of NFDI4Chem?
We will focus on molecular chemistry, including the traditional core disciplines like inorganic, organic, and physical chemistry, along with analytical chemistry, biochemistry, polymer chemistry, pharmaceutical / medicinal chemistry, and theoretical chemistry.
What about chemistry-related fields like toxicology?
We focus on chemistry. However, there is no specific limitation which application domain is using the services. Toxicology, for example, is partially embedded in organic chemistry, biochemistry, or analytical chemistry. Some NFDI4Chem participants already deal actively with toxicological topics. Also, we are cooperating with other NFDI consortia in the life science domain, including medical/health consortia. The final vision of the NFDI is access to all kinds of research data in an interdisciplinary network.
What about other fields like electrochemistry?
We will start with the subdisciplines mentioned above, but we are open to wider the scope for the second project phase. Of course, where these fields can also be incorporated in the core subdisciplines (e.g., organic synthesis), they can be considered from the start.
Negative results can not be published, but are often helpful. Is there any chance to share and use them with NFDI4Chem?
Yes! Data repositories make data packages persistently citable and are thus a great chance to publish negative results: Since data publications become citable items on their own, barriers for online journals dealing with negative results can be lowered. However, an unanswered question is how negative results can be described in a reasonably findable and reusable way.
Will it be possible to only “post” analytical data without the experimental description (e. g., synthetic route)?
In general, the idea is that you can preserve any data as long as it is properly described. In detail, that depends on the requirements of the repository or journal – this is not something specifically defined by NFDI4Chem. E.g., the spectral databases/repositories NMRshiftDB and MassBank only require a molecular structure. The experimental procedure can of course always be cited!
Can I use other open source tools such as a different ELN?
Yes. A paramount objective in NFDI4Chem is the development of open standards and protocols which can be adopted by all software developers. All tools featured in NFDI4Chem are considered reference implementations but are not obligatory.
Analysis starts with experimental design, field research, and sample management. Will this be covered?
Concerning the Chemotion repository, only as part of the non-structured information. The development of ontology artefacts as controlled vocabulary to describe places is planned. Of course, specific repositories may describe that data in a more appropriate way.
Will NFDI4Chem store raw data or only evaluated, (pre)reviewed data?
That depends on the repository. Some repositories such as NMRShiftDB are working on automatic review mechanisms. It is important though that the review state of data or lack thereof is clearly annotated.
Do you plan to integrate commercial or industrial ELNs or repositories?
In principle yes, if there are suitable interfaces. However, this may have to be addressed with respect to the specific system and cannot be answered generically. In a long-term perspective, we hope that the open research data collected by NFDI4Chem makes it attractive for commercial players to interact with our infrastructure.
Will the data be checked to prevent publishing wrong datasets?
Yes, actually the data is checked manually. We are also working on a (partially) automated consistency check.
Is it possible to track who first published the data?
We are currently implementing an audit trail in the ELN Chemotion. This will make it possible to track all data collection processes and subsequent changes. Furthermore, the audit trail will help to raise the reproducibillity of data analysis processes.
Does a handwritten laboratory notebook have to be kept in addition to the ELN?
No. The general rules of good laboratory practice can also be fulfilled when only an ELN is used. It is up to everyone to decide whether or not the yould like to keep additional handwritten laboratory notebook.
What are the benefits for scientists to use Chemotion?
NFDI4Chem sets out to create a so-called smart lab which is a combination of a digitalized laboratory notebook with additional tools to store and edit analytical data direct in this system. The data are completely digitalized, taking the FAIR principle into account, and are integrated in an organized system which will be constantly backed up. Herein, scientists can easily search e.g. structures or analytical data of molecules and share these data with other researchers, or prepare the data for a publication with only a few clicks. In contrast to handwritten laboratory notebooks, the information flow will not be interrupted by the handover between subsequent Ph.D. students.
How time-consuming is an ELN compared with a handwritten laboratory book?
Of course, switching to an ELN is time consuming at the beginning. After this orientation phase, the whole workflow is managed in the ELN and you will save time by searching data (your own or from other researchers) or by preparing a publication. The availability of research data in a complete digital form will allow you to interpret your analytical data in a more detailed fashion, by comparing your results with other research results. In summary, our goal is not to generate significant additional expenditure but to facilitate the FAIR documentation of chemical work.
How easy is the ELN (Chemotion) to use?
The aim of NFDI4Chem is to create a user-friendly interface, which can be used intuitively by everyone. We do not want to design an ELN for ourselves, but for the whole chemical community. Therefore, we will perform regular user-surveys to address the problems of the community. Moreover, we will organize workshops and are actually planning a helpdesk support, just to name a few things.
To what extent are international bodies such as IUPAC, SI or DIN included in standards development?
We will do standards development both bottom-up and top-down. For the top-down IUPAC and DIN will be included. Participants of the NFDI4Chem consortium are involved in relevant IUPAC committees.
Will InChIs be captured and used ?
Absolutely! InChI (and InChIkey) will be essential identifiers for molecular entities. Names, secondary identifiers, and drawings will of course also be possible items.
What about instrument-specific data formats?
For core chemical research data, we will aim to develop and implement open formats and encourage manufacturers to implement them on their research instruments. However, in the case of legacy instruments, this may not be possible and will have to be solved by data converters.
Are device manufacturers involved in the development process of standards?
First contacts with manufacturers are already established. We are forming an industry advisory board where device manufacturers are involved. Several strategies for device integration are defined by task area 2 SmartLab.
How can tampering of original research data be prevented?
This is a crucial point and constantly discussed. One important measure is to collect as much raw data as possible as direct instrument outputs are more difficult to tamper with than images or printouts of processed spectra. Also, unique instrument signatures, data checksums and blockchain mechanisms may be helpful. This would also offer the advantage that the authorship or origin of certain raw data can be unequivocally established to prevent the publication of research based on improperly cited foreign data.
What licenses can be used to publish data?
In the vision of the NFDI, open data using licenses like CC-0 is highly recommended. But you can choose the conditions during the publication process. As an example, you may define an embargo period before data will be finally available to the public.
Is it still possible to join NFDI4Chem? What are the requirements and what contributions are expected?
Joining the NFDI4Chem community is always welcome. Participation in stakeholder meetings will always be possible and welcome! Concerning funding, DFG plans programs for additional funding for supporting satellite projects.
How do you provide protection of sensitive data in NFDI4Chem?
In principle, all data stored in NFDI4Chem-associated repositories are intended to be open and do not require access protection. However, in the rare cases where data protection is legitimate, this will be ensured by user authentication and granular access rights.
When is it possible to test the ELN (Chemotion)?
Chemotion is an open source project, which means you can use the software at every time. If you are interested in using a test account for a limited time without installing it to your own server, you can use Chemotion which is installed at the server of the KIT. Visit us at https://chemotion.net/.
How is it possible to contribute your own ideas to the project?
We would like to welcome you to use the ELN and repository Chemotion and give us your feedback. Furthermore, we are planning a virtual regulars table (starting in January 2021) to discuss problems and potential extensions of Chemotion.