Author: Tillmann Fischer

NFDI4Chem has a clear vision of how to foster and simplify collection, processing, archiving, sharing, and publication of chemistry research data in a FAIR compliant way. We also aim to take leadership in chemistry research data management by providing best-practice example datasets. These datasets build an important block in the development of standards for metadata, minimum information, analytical data formats, and publications.

Our Lead-by-Example collection aims to provide a large body of real datasets to document the process of evolving FAIRness of chemistry research data, to surface practical issues, and to suggest improvements feeding other projects within NFDI4Chem.

Submitted datasets and their corresponding scientific publications are presented in NFDI4Chem Knowledge Base (Figure 1) in a recently updated fashion!

Please also feel invited by this newsletter to pledge your datasets to our survey form. We will also provide support via a consulting service to assist in publishing your research data! A suitable repository will also be suggested.

You are also welcome to pledge unpublished work, as this adds the opportunity to reference your dataset via DOI in the data availability statement of your manuscript. We guarantee to keep unpublished work as highly confidential, with the number of people provided access being highly limited and carefully regulated. 

NFDI4Chem has a clear vision of how chemistry research data will be collected, processed, archived, shared and published. Before our NFDI4Chem’s infrastructure and tools are released, we would like to showcase your chemistry research data to demonstrate what is already possible with the infrastructure and tools available today. 

Please feel invited to pledge your dataset to our survey form. We will provide support via a consulting service or more intense data stewardship to assist in publishing your research data! We will approach you for the details and to see where we can help with the preparation. A suitable repository will also be suggested.

You are also welcome to pledge unpublished work, as this adds the opportunity to reference your dataset via DOI in the data availability statement of your manuscript. We guarantee to keep unpublished work as highly confidential, with the number of people given access being limited and carefully regulated. 

Published publication-dataset-pairs will be highlighted in the NFDI4Chem Knowledge Base to showcase your chemistry research data!

See also this recording from the Stammtisch event series on pragmatic research data management in Chemistry:

NFDI4Chem together with Leah McEwen (Cornell University, Ithaca) and Vincent Scalfani (University of Alabama, Tuscaloosa) from IUPAC organised the 1st Editors4Chem workshop, which was held on the 3rd of November 2021.

This workshop is part of the holistic strategy in NFDI4Chem to ramp up the adoption of FAIR data in chemistry by interfacing with the scholarly publication processes. The importance of this topic to the publishers is demonstrated by the fact that no less than 18 editors (including many Editors-in-Chief!) representing at least 25 chemistry journals across five publishers signed up for this three-hour workshop. 

Steffen Neumann (NFDI4Chem, IPB Halle) gave a brief introduction and Oliver Koepler (NFDI4Chem, TIB Hannover), Felix Bach, and Nicole Jung (both NFDI4Chem, KIT Karlsruhe) presented the NFDI4Chem approach to make the scientific workflow FAIR from the beginning in the lab until the eventual publication of manuscripts and research data. The international perspective was given by Leah McEwen, Chair of the IUPAC Committee on Publications and Cheminformatics Data Standards and Vincent Scalfani, Chair of the IUPAC Subcommittee on Cheminformatics Data Standards.

Tillmann Fischer (NFDI4Chem, IPB Halle) presented the evaluation of roughly 50 author guidelines in a Team with Claudia Blankenburg (NFDI4Chem, IPB Halle) and Nicole Parks (NFDI4Chem, RWTH Aachen). Some findings were to be expected, like the broad recommendation to use DOIs to refer to publications and datasets. But also unexpected findings were encountered. Roughly 80 % of the checked author guidelines do not point authors towards the concept of field-specific research data repositories. Additionally, ~50 % do not mention anything on a Data Availability Statement. Only one journal explicitly recommended the SMILES notation to describe chemical structures in a machine-readable way, even in the straightforward case of organic compounds and biochemistry. Recommendations on Minimum Information standards or open analytical data formats were only rarely encountered.

Carsten Kettner (NFDI4Chem, Beilstein Institute) presented the community-driven developments of the STRENDA and MIRAGE standards from the field of enzymology and glycomics with a focus on measures to support adoption by publishers and the community. Warwick Dunn (editor at Springer Metabolomics) showed how a dedicated editorial team can ramp up the awareness and expectations for good quality control in experimental studies and data availability accompanying the publications. The Metabolomics journal does not implement restrictive requirements, but instead gently asks in the submission system whether such quality and reproducibility improving measures were taken. 

Despite being a virtual meeting without the usual coffee-table chats, a lively discussion ensued. It should be noted that nobody questioned the value in publishing research data. Contrary, publishers are open to recommend chemistry-friendly repositories. While publishers may be competitors in the market, the discussion saw the great openness for pre-competitive collaboration to advance chemical science without further complicating the publication process.  

As next steps, NFDI4Chem will collaborate with publishers on a set of pilot activities that the journals can adopt to implement recommendations to the journals’ author guidelines.

The Organising Team of Editors4Chem 

Tillmann G. Fischer and Steffen Neumann, Leibniz Institute of Plant Biochemistry, Halle, Germany