Dear Reader,

the summer break is over and we are already in the middle of it again.
So we were at several conferences: The ACS Fall in San Francisco, the IUPAC meeting in Den Haag, the WiFo in Leipzig, the CoRDI in Karlsruhe. And every time we brought back something new - insights, partners, ideas.
Read what's new in this edition: Services (Converter), Features (Chemotion), Updates (Knowledge Base). Also, don't forget the dates - today we'll have the "Stammtisch".

Let us know if you are interested in additional topics that we should cover. We are happy to hear from you!

Enjoy the read and stay healthy!

This is no Data

Picture of an NMR-Spectre with Text under it: "This is no data"
Many think they have shared their data with graphs. But they havn't. Why raw data is important in research - and for us in chemistry - and what it has to do with Magritte ...
The FAIR4Chem Award will be given out again in 2024, marking its third occurrence. It honours researchers in chemistry who publish their research data. The award is given for published chemistry research datasets that best meet the FAIR principles (findable, accessible, interoperable, and reusable) and thus make a significant contribution to increasing transparency in research and the reuse of scientific knowledge. NFDI4Chem will award the FAIRest dataset with a prize money of 500 €, supported by the Fonds der Chemischen Industrie (FCI). Applications open til November 17, 2023! More information can be found here.

Another ELN Made Available for Testing

The website provides a collection of test versions of various electronic laboratory notebooks (ELNs). Now the ELN OpenBIS has been newly added.
Preview Screenshot

ChemSpider Webinar Series

ChemSpider, a free chemical structure database provided by the RCS, offers three Webinars to help embracing digital chemical data.
Webinar 1: Where are we with digital chemistry data?
Webinar 2: What does the future hold for digital chemistry data?
Webinar 3: Challenges and opportunities for digital chemistry data
Among the experts will be Sonja Herres-Pawlis and Kevin Jablonka, who will both give a presentation.

Chemotion Feature (Inventory)

The integration of an inventory management system into the Chemotion Electronic Laboratory Notebook (ELN) ecosystem represents a pivotal step toward establishing a smart lab environment. This implementation offers a multitude of benefits. Notably, it streamlines the process of seamlessly transferring chemical data from external inventory systems to the ELN's inventory management system via Excel sheets. Additionally, it empowers users to access safety-related information, including safety data sheets and safety phrases from specific vendors, enhancing laboratory safety and compliance.
Logo von Chemotion
Continued development of this feature promises to introduce additional functionalities, such as automated labeling for newly added chemicals within the inventory and the incorporation of APIs to facilitate automatic data exchange with external inventory management systems. These advancements collectively serve the overarching objective of simplifying inventory management by adhering to FAIR data principles.

NFDI4Chem Converter Service

Combine conversion with validation to improve data quality of converted data

This tool is supposed to help researchers to convert their proprietary analytical data into standardised open formats and therefore simplifying the implementation of the FAIR data principles (findable, accessible, interoperable and reusable).

In order to test and improve the NFDI4Chem Converter Service, we need a test set of chemistry data files from various methods and instruments.


First NFDI AllHands meeting in Karlsruhe 12.-14.09.2023

Now that all three rounds of NFDI consortia are operational, it was high time to meet in person for the first Conference on Research Data (CoRDI). The organising team coped well with the overwhelming number of around 700 participants, and conjured three (!) parallel social events to accommodate everyone.

The individual sessions were grouped into disciplinary community tracks, where our John Jolliffe presented NFDI4Chem. The thematic tracks focussed on enabling, harmonizing, securing, spreading, linking and connecting RDM, where Steffen Neumann presented as a lightway approach to harmonise metadata. Jochen Ortmeyer presented our efforts to anchor RDM in curricular teaching in chemistry. There was plenty of time for discussions among participants across all consortia during the coffee breaks and poster sessions.

Altogether, NFDI4Chem was represented in 7 talks and 3 posters. All contributions in the conference proceedings mentioning NFDI4Chem are findable and accessible at this search query, and some posters and presentations are on Zenodo in the CoRDI-2023 and NFDI4Chem communities.

Authors Wanted

NFDI4Chem Knowledge Base to reach next level.

Our Knowledge Base is an extremely useful resource for chemists interested in research data management at all levels, from general introduction to deep dive.
For this reason, we have decided to make the Knowledge Base bilingual from the fourth quarter onwards, in order to make it as accessible as possible to all interested parties.
In addition, we are looking for authors. Not every article strikes the right note for the addressee, some texts are no longer up to date and there are indeed still topics missing.
So anyone who feels like it and has the time is welcome to participate - by email or directly on our GitHub resource. Just get in touch.

NFDI4Chem @ Conferences

The summer break is over, and the NFDI4Chem team is already on the road again at many conferences, presenting our cause with booths, talks and posters.
As always, our Conference Train page provides an overview.

NFDI-Session at the WiFo, Leipzig

Collaboration between NFDI4Chem, NFDI4Cat and FAIRMat

Within the meeting of the German Chemoinformatics Section at the Wissenschaftsforum Chemie (WiFo) of the GDCH, the three consortia presented actual results and discussed the collaboration. Sonja Herres-Pawlis (RWTH Aachen) highlighted the importance of chemical ELNs and repositories with best practice examples to show what is already possible now for the community. Andreas Förster (DECHEMA) revealed the impact of catalysis repositories for the catalysis community whereas Claudia Draxl (HU Berlin) showcased the NOMAD repository for experimental and theoretical data of new materials.
The slides of the NFDI4Chem talk can be found here:
Moreover, NFDI4Chem was present with a booth and informed the conference participants about the latest developments of tools for research data management in chemistry.

Five years of just hoping?

According to our survey, 69 % of the participating chemists say they use personal or shared computers for long-term data storage. Bad idea!
What about you? Do you know the problem of just hoping?

Well, we do, and we offer solutions.

Workshop Report: Python Computing 4 Chemists

Programming literacy – In demand skill for the future!

September 18 to September 20, interested people from all over Europe gathered at RWTH Aachen University to participate in a Python computing workshop specifically designed for chemists and adjacent disciplines. In addition to 75 in-person participants, the course was offered hybrid for up to 100 online participants. Different learning units covered various fields to enable the attendees to analyse and present research data digitally, to solve different problems, and to gain important insights. Based on scientific examples, the topics ranged from an introduction to Python, over plotting data, fitting and differential equations, and integration to machine learning.

During coffee and lunch breaks, the participants had time to mingle to exchange their experiences as well as to talk to the trainers to ask their questions or to deepen their knowledge. Since the workshop was organised jointly by NFDI4Cat and NFDI4Chem, both consortia were there with a booth to point out our community solutions to the attendees and be available for questions. Due to the fact that the workshop was fully booked shortly after advertising, we are really sorry for others who were not able to join. There will be other possibilities in the future. Stay tuned!

NFDI4Chem @ ACS Fall

Talks, Workshops and Networking in San Francisco.

The American Chemical Society has two important meetings a year, at spring and at fall. NFDI4Chem has been at the Fall Meeting and there is much to tell from.
The Fall Meeting has the theme "harnessing the power of data" which means that this year there was a special focus on chemical data issues.
Learn more about the two symposia we co-chaired

Bilingual website

The international language of chemistry is English, accordingly this will remain the main language of the Consortium. However, in order to provide those interested in research data with easier access to our wide range of services, the entire website was translated into German during the summer and is now available in two languages. Initial feedback at conferences confirms our approach. Therefore, the Knowledge Base will also be fully translated and offered bilingually in the fourth quarter.

Upcoming Events

NFDI4Chem Stammtisch

The summer break is over at the Stammtisch. We are looking forward to a new season with interesting guests.
Upcoming presentations:
September 29:
For those on short notice: Today at 14:00 CET, the company LinkAhead is coming to present their open-source laboratory software.
On October 27 we are happy to welcome this year's winners of the FAIR4Chem Award: Prof. Lena Daumann & Dr. Johanna Bruckner.
And on 24.11.23 the PSDI: Physical Sciences Infrastructure of the UK will be our guest.
We look forward to your presence at the upcoming Stammtisch (last Friday of the month at 14:00 CET). Sign up now!

2nd Workshop: Ontologies4Chem – Ontologies for chemistry

In this two afternoon sessions (14:00 CET) on October 11 & 12, we would like to deepen the discussions around the existing chemical ontologies to address questions around the need of being able to recommend them as canonical resources and around how to improve them. Sign up!

2nd Editors4Chem Workshop

The workshop organisation is a joint effort between the German NFDI4Chem consortium and the IUPAC Committee on Publications and Cheminformatics Data Standards, represented by Leah McEwen (Chair). The aim of the workshop is to bring together journal editors, developers of standards and infrastructures and enthusiastic chemists to work on measures to increase the deposition and appreciation of FAIR data associated with scholarly publications. Sign up for November 2 @ 15:00 CET on Zoom.

Interested in Research Data Management?

Find a job @NFDI4Chem

Find webinars, trainings and some talks in our YouTube channel or follow us on Twitter.

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Editorial responsibility
Contact: Prof. Christoph Steinbeck
Phone: +493641948171
Friedrich Schiller University Jena
Lessingstr. 8
07743 Jena
NFDI4Chem is supported by DFG under project number 441958208
Editorial image: Designed by pikisuperstar / Freepik