NFDI4Chem: Shaping a Digital and Cultural Change in Chemistry

"The formation of a National Research Data Infrastructure for Chemistry (NFDI4Chem), integrated into a National Research Data Infrastructure for all scientific disciplines, is a great opportunity for our discipline. Proper research data management is the basis for good scientific practice and opens up new fields of research …" Read more in the Guest Editorial by S. Herres-Pawlis et al. Many scientists are asking themselves this question in the light of increasingly extensive, complex and heterogeneous data from experiments or simulations. Today, data are mostly born-digital, meaning that they are available in digital form from the very beginning. However, this has not necessarily made it simpler to implement good scientific practice, after which data should be stored for 10 years. In what data formats and where can data be stored in the long term? How can data provenance and associated metadata be documented? How can data be stored in data repositories and made accessible beyond the research group or institution itself? These considerations do not serve an end in themselves. Sustainable data management aims at the evidence, quality assurance and reusability of data for the purpose of perpetuated knowledge generation. The practice of publishing data as part of articles or supplements, which is common up to now, meets the requirements and chances of data re-use only to a certain extent. The availability of machine-readable data and metadata for emerging research fields in the context of big data and AI algorithms is becoming more and more important. With the FAIR Data Principles, a framework has been formulated for making data "findable, accessible, interoperable, and re-usable" in the scientific process.1 The Council for Information Infrastructures (RfII), a scientific advisory panel of the Federal Government and the federal states, has proposed this vision in several position papers starting in 2016.2 Previous research data initiatives and services should be linked in a horizontal and sustainable manner to the existing pillars of the science system. In this long-term project, the scientific disciplines will form consortia with stakeholders from university and non-university research, infrastructure facilities, professional societies as well as publishing houses and industry. In a self-organized, strictly science-driven process, these consortia form the overall NFDI construct. The Ministry of Education and Research is providing up to 85 million euros per year from 2020 for a period of 10 years. In the long term, the NFDI will be a hub for the European Open Science Cloud. Representatives from universities and non-university research institutions, infrastructure facilities, data centers and learned societies such as the German Chemical Society, the Bunsen Society and the German Pharmaceutical Society jointly aim to develop sustainable research data management in chemistry. The goal of NFDI4Chem is the digitalization and cross-linking of all data-based processes in chemistry.3 NFDI4Chem focuses on the entity molecule, its properties and reactions. Molecule characterization data play an important role in many related scientific disciplines and are the bridge that underscores the outstanding role of chemistry. It seems anachronistic that in many laboratories the documentation is still done with paper-based laboratory books and that sometimes digitally collected data is printed out during the analysis process, evaluated with pen and ruler and the results entered again as electronic data. NFDI4Chem aims to support researchers in the digital collection, storage, processing, analysis, publication and re-use of research data. The digital process begins with the planning and documentation of experiments using electronic laboratory journals (ELN). Data from laboratory and measuring devices may be imported into a fully interconnected laboratory infrastructure via interfaces in open data formats. The organization, analysis, and documentation of data is carried out through the combined use of analysis software, other software tools and ELNs. In this way, data can be described with metadata at the earliest possible time in the context of its creation. The last step is the generation of publications, whether as a traditional article with the presentation of experimental data or in combination with a data publication in a data repository using this digital infrastructure. Open data formats and the semantic annotation of data, their contextualization, with both human- and machine-readable metadata are the foundation for the implementation of FAIR principles and future re-use scenarios of data, for example, for big data or AI applications. For a research group or an institution, this approach also directly guarantees the transfer and preservation of knowledge from one generation of PhD students to the next. What impact will data and data publications have on the scientific reputation in the future? To whom do data belong and which legal aspects have to be considered when dealing with them? How can research data management be effectively integrated into the research process? How are researchers prepared for these new challenges and opportunities? The answers are not just data repositories and software solutions, but an increased awareness of researchers for the issues of research data management, the early teaching of competencies in the curricula and the guidelines of funding organizations. In the long term, all this will significantly promote the re-use of data and of data-based methods. The NFDI4Chem consortium wants to actively shape and advance this digital change into a future where research data management according to the FAIR principles is part of the daily routine of a researcher. And where the publication of scientific findings also includes the publication of data in an open data repository, simply by mouse click directly out of a digital working environment. A successful example of an existing process and standard for data publication in chemistry is the Crystallographic Information File, a format that has been maintained by the International Union of Crystallography since the early 1990s. For further analysis methods, repositories are beginning to establish as well. Although Germany is setting up a national funding programme with the NFDI, this is intended to be another node in a European network, the European Open Science Cloud, and beyond. Internationally, NFDI4Chem collaborates with the DIGChem project, a joint initiative of IUPAC, the Research Data Alliance (RDA) Chemistry Research Data Interest Group (CRDIG) and the GO FAIR Chemistry Implementation Network (ChIN), to discuss open data and metadata formats. The learned societies are major partners in digital change. They organise and moderate the discourse in the scientific community, organise standardisation processes through committee work and can support modifications in publication processes in their dual role as publishers. In autumn 2019, the NFDI4Chem consortium will apply for funding for an initial period of five years. In the workshops held so far, key topics have been identified and will be pursued in working groups: These deal with data and metadata standards, electronic laboratory books, software and tools for data management, the cross-linking and development of data repositories, legal issues of research data management and the implementation of digital change in and with the community (Figure 1). This approach facilitates communications in both directions: on the one hand, it helps to determine the needs of researchers in chemistry and to route them into development; on the other hand, it also helps to enlighten them about technical possibilities and newly developed standards. The structure of NFDI4Chem. In order to develop a research data infrastructure for chemistry in a science-driven manner and in line with the needs of researchers, we need your support. Your insights are valuable to us, whether or not you are a researcher in Germany or elsewhere. At the end of this article you will find a link to a short survey on research data management. The survey is online until 15.9.2019 and the results of the survey will be directly integrated into the further development of NFDI4Chem.