NFDI@MPG

19 Apr 2023, 17:00 → 22 Apr 2023, 10:00 Europe/Berlin

Schloss Ringberg

Erwin Laure, Peter Benner (MPI Magdeburg)

This workshop has the aim to bring together MPG researchers participating in
the NFDI consortia of all different disciplines and other interested MPG
affiliates with an interest in research data management. It will serve as
an inaugural workshop with the aim to establish a regular MPG-internal
exchange on research data management, to coordinate NFDI-relevant activities
in the MPG, and to discuss implications of the NFDI for the handling of
research data and research data management in the MPG.

 

Lump-sum amount:

Accommodation incl. all meals: 382 € netto for MPG members / 419,90 € external staff

Wednesday 19 April

Session 0: Introductions and presentation of NFDI/RDM Committee of the MPG

18:30 Dinner

Thursday 20 April

Session I

1 MaRDI - Mathematical Research Data Initiative

Mathematical research data is vast, complex, and multifaceted. It emerges within mathematical sciences but also in other scientific areas such as physics, chemistry, life sciences and the Arts. Standardised formats, data interoperability and application programming interfaces need to be developed to ease the use of data across disciplines. With this in mind, the Mathematical Research Data Initiative (MaRDI) is being established as the consortia initiative of mathematical science.

Its mission is to:

• Develop a robust Mathematical Research Data Infrastructure that will
  be useful within mathematics and other disciplines, as well as
  non-scientific fields.
• Set standards and confirmable workflows for certified Mathematical
  Research Data and
• provide services to both the mathematical and wider scientific
  community.

All of this is essential in creating and establishing collaborative platforms for knowledge dissemination, quality control and scientific discourse.

Speakers: Tabea Bacher (Max Planck Institute for Mathematics in the Sciences), Jens Saak (Max Planck Institute for Dynamics of Complex Technical Systems)

2 NFDI4Earth - the NFDI for Earth System Sciences

NFDI4Earth is trying to bring together a Earth System Sciences through a diverse and large consortium of more than 60 institutions. The project is setting up a OneStop4All as a first contact point to find solutions for Earth System Science related data management tasks, connecting to important data portals, infrastructure providers and a User support network. The consortium has opened calls for pilot and incubator projects to activate the community and implemented an academy. The role of the MPI-BGC is in observing and developing "Advancing Tools" for large-scale geo-data processing.

Speaker: Fabian Gans

3 Knowledge organisation and integration of heterogeneous data in Art History

The Bibliotheca Hertziana (BHMPI) has been involved with the process of conceiving a Consortium for the cultural-historic sciences in the Humanities, which led to the foundation of NFDI4Culture in June 2020. The NFDI4Culture mission is to systematically develop, make accessible, and sustainably secure research data from art, music, architecture, theatre, dance, film, and media studies into a demand-oriented infrastructure for research data on tangible and intangible cultural assets. BHMPI is a long-term partner and aims at official membership in the Society.

Though the most prominent BHMPI digital research assets in art history are its library and its photographic archive, the work of several related research departments throughout the past decades has resulted in a myriad of databases characterised by unique valuable content, implicit data interlinking through authority control (e.g. GND), but otherwise compartmentalised implementations and management. These include the digitised rare book collection, the Zuccaro information system on Italian art history, digitised and geo-referenced historical maps of Rome and Naples, and several catalogues based upon Linked Open Data, such as Mapping Sacred Spaces (Medieval church interiors) and Magnetic Margins (history of science census).

Through the foundation of a Digital Humanities Lab, and under the auspices of NFDI4Culture, BHMPI is developing a data infrastructure, compounded with curatorial and re-engineering workflows, able to manage and publish data from these art-historical projects and from future ones. The goal is for these data to be consumable by third parties - through standardised interfaces like RDF, IIIF and SPARQL - as if being part of one connected knowledge graph, allowing related iconographic content from the photo archive and bibliographical/citational contexts from the library to be delivered and discovered. The challenges involved include: (1) dealing with the highly variable scales of the datasets; (2) prioritising the efficiency of textual search, geographical querying, and bibliographical lookup; (3) ensuring data integration whilst minimising the overhead of cross-source transforms; (4) not disrupting the established curatorial practices of existing projects. An experimental implementation, interoperating with the photo archive reengineering work underway and based on these standards and widespread data schemas for GLAM and Humanities research, such as CIDOC-CRM and FRBR, is selectively being made available.

Speaker: Alessandro Adamou (Bibliotheca Hertziana - Max Planck Institute for Art History)

10:30 Coffee Break

Session II

4 Local solutions for data acquisition and storage in heterogeneous catalysis

A great potential in catalysis research is seen in an increasing integration of theory and experiment and the broader application of data science methods to experimental and calculated data.1 The data exchange necessary for this requires progressive digitalization. Experimental data must be generated reproducibly and with sufficient diversity, and must be available in machine-readable form. At the Department of Inorganic Chemistry of the Fritz-Haber-Institut (FHI) der Max-Planck-Gesellschaft (MPG), we have developed and implemented a concept for a local data infrastructure during the past years. This work is integrated in our activities in FAIRmat, Use Case Demonstrators E2, "Heterogeneous Catalysis" in coordination with NFDI4Cat and in the BMBF project CatLab. The software solutions were developed in collaboration with the computer support group of the FHI and were initially based on a database that has been used intensively by the department for more than 20 years. The database was upgraded to a modern, flexible electronic laboratory notebook that meets the requirements of research in heterogeneous catalysis and enables data exchange via an Application Programming Interface (API).2 For research projects, handbooks (Standard Operating Procedures (SOP’s)) are developed, preferably in machine-readable form, detailing how experimental data are obtained, including the definition of benchmark catalysts. To facilitate the implementation of the handbook concept, automated systems for data acquisition and storage have been designed in the framework of a research project focused on the investigation of innovative catalysts for the efficient conversion of chemical energy into electrical energy and vice versa (CatLab).3 Such systems consist of (i) EPICS for communication with devices and data acquisition, (ii) the database (archive), (iii) an archiving appliance for storing time series, (iv) Phoebus for creating graphical user interfaces, (v) Python/Bluesky/Jupyter notebooks for creating automation and data evaluation, and (vi) a S3 storage for long-term storage. The concept is explained using the examples of an automated reactor for catalyst testing and the automated storage of electron microscopy data.
(1) Marshall, C. P.; Trunschke, A., Achieving Digital Catalysis: Strategies for Data Acquisition, Storage, and Use. Angewandte Chemie International Edition 2023, submitted.
(2) Archive FHI MPG, https://github.com/fhimpg/archive.
(3) Automation solutions FHI MPG, https://gitlab.fhi.mpg.de/fhi-ac/ertl; https://gitlab.fhi.mpg.de/fhi-ac/haber; https://gitlab.fhi.mpg.de/fhi-ac/velox; https://gitlab.fhi.mpg.de/fhi-ac/json-scripte; https://gitlab.fhi.mpg.de/fhi-ac/gaswarnanlage; https://gitlab.fhi.mpg.de/fhi-ac/berty.
The collaboration with the Humboldt University Berlin, funded by the Deutsche Forschungs-gemeinschaft (DFG, German Research Foundation), in the framework of the project FAIRmat – FAIR Data Infrastructure for Condensed-Matter Physics and the Chemical Physics of Solids, project number 460197019 and financial support by the Federal Ministry of Education and Research (BMBF) in the framework of the CatLab project, FKZ 03EW0015B is acknowledged.

Speaker: Annette Trunschke

5 Particles, Universe, NuClei and Hadrons for NFDI

PUNCH4NFDI is the NFDI consortium of particle, astro-, astroparticle, hadron and nuclear physics, representing about 9.000 scientists with a Ph.D. in Germany, from universities, the Max Planck Society, the Leibniz Association, and the Helmholtz Association. PUNCH physics addresses the fundamental constituents of matter and their interactions, as well as their role for the development of the largest structures in the universe - stars and galaxies. This talk will provide a brief overview over the ongoing activities.

Speaker: Michael Kramer (Max-Planck-Institut für Radioastronomie, Bonn, Germany)

6 Text+

Language and text-based research data are of great importance in many disciplines in the humanities. Initially with the data domains Collections, Lexical Resources and Editions, Text+ addresses the requirements of a wide range of research fields. Therefore, it will systematically expand its data portfolio. This also includes tools to support researchers in the FAIR creation, use and provision of data throughout the entire research data life cycle.

The usability of the data and tools are central tasks of Text +. As a distributed infrastructure, Text+ relies on and incorporates a wide range of existing data and tools from the currently more than 30 partners in the consortium.

Goals
• Development of a distributed infrastructure for speech language and text data
• Support of researchers in the creation, re-use and preservation of language and text data
• Enable innovative research through easy access to research data and tools
• Close cooperation with the communities involved: portfolio expansion, training, workshops

Speaker: Philipp Wieder (GWDG)

12:30 Lunch

Session III

7 FAIR data infrastructure for core-level spectroscopy

To exploit data generated in the fields of condensed-matter physics and chemical physics of solids as well as catalysis research, a FAIR data infrastructure is necessary. FAIRmat’s goal is to provide this infrastructure. FAIRmat integrates synthesis, experiment, theory, digital infrastructure and applications to pursue this goal.
From an experimental point of view, the tasks include the generation of application definitions for the corresponding experimental techniques as well as generating parsers for different file formats. In addition, standardized workflows should be designed and the connection to electronic lab notebooks and data storage needs to be considered.
The current status and future plans within FAIRmat’s task area B3 – core level spectroscopy – with X-ray photoelectron spectroscopy (XPS) as its core experimental technique will be presented. Additionally, the connection to the other FAIRmat areas, and to the RDM related efforts and projects at the MPI-CEC will be discussed.

Speaker: Walid Hetaba (MPI für Chemische Energiekonversion)

8 The NFDI4BIOIMAGE consortium

The NFDI4BIOIMAGE consortium was approved for funding in November 2022 and starts in March 2023. Led by Heinrich-Heine University Düsseldorf it brings together researchers, data stewards, and research software engineers from various German Universities and Research Institutes. The Max Planck Institute for Evolutionary Biology has Participant status. NFDI4BIOIMAGE is focused on the development, dissemination, and implementation of standards for data management, annotation, and processing of microscopy and bioimage analysis data. In this contribution I will outline the concept and work plan of NFDI4BIOIMAGE and delineate opportunities for collaborations and networking with the Max Planck Society in general and with the Max Planck BioImaging Core Unit Network in particular.

Speaker: Carsten Fortmann-Grote (MPI for Evolutionary Biology)

9 NFDI4Memory (online)

The 4Memory consortium [1] focuses on the field of history and those disciplines that make use of historical data as part of their methodology.
Historical data includes “texts ranging from antiquity to the modern era, images, photos, audio and video recordings, statistics, structured data, metadata, ontologies, and hypertexts” as well as “personal data, spatial structures, and changes in classification systems and categories over time.”
The main goals of 4Memory are to integrate this broad spectrum of historical data and to sharpen and apply historical source criticism to those data, as a basis for the production and communication of historical knowledge in the digital space.
To achieve these goals, 4Memory works to establish standards and norms for historical research data, to facilitate access to and preservation of these data in an interoperable “Data Space”, and to ensure their quality and reusability by establishing data literacy in historically oriented humanities.
Producers and users of historical data from historical research, memory institutions, and information infrastructures are participating in 4Memory. The consortium is scheduled to begin its work in March 2023.

[1] https://4memory.de/

Speaker: Steffen Hennicke (MPI for the History of Science)

15:30 Coffee Break

Discussion I

18:30 Bayrischer Abend

Friday 21 April

Session IV

10 Base4NFDI - Basic Services for the NFDI

Creating NFDI-wide basic services in a world of specific domains

NFDI is a German initiative to set up research data infrastructures within all disciplines, covering Humanities and Social Sciences, Life Sciences, Natural Sciences and Engineering Sciences. To ensure sustainability, it will integrate national with international activities.

In addition to domain-specific NFDI consortia, Base4NFDI (https://base4nfdi.de/) has been formed. Base4NFDI is a unique joint effort of all NFDI consortia to develop and deploy NFDI-wide basic services. These services will be integrated into the emerging infrastructures at the European level, especially the EOSC. The target group for basic services is the wider NFDI-community and, in particular, operators of community-specific services. The resulting NFDI-wide basic service portfolio will be beneficial for all disciplines.

Decisions on basic services will be made by all consortia in the bodies of the NFDI Association. To generate proposals for basic services, Base4NFDI will draw on the expertise in the NFDI Sections. There exchange between consortia on cross-cutting topics happens. The sections provide infrastructural and technological expertise in combination with domain knowledge and act as incubators for identifying potential basic services. Currently, the following sections exist: ‘Metadata, Terminologies and Provenance’, ‘Common Infrastructures’, ‘Education and Training’, and ‘Ethical, Legal and Social Aspects’ (a further section dedicated to industry engagement is currently being discussed).

Development will commence with a service for Identity and Access Management (IAM). Establishing approved identities and organizationally defined access rights across service providers will be crucial for seamless data management workflows.
For development, Base4NFDI will rely on a three-stage process of 1) initialisation of potential basic services 2) integration of basic services candidates and 3) ramping-up for operation and becoming part of the NFDI basis service portfolio.
The work programme of Base4NFDI is clustered in four Task Areas. Task Areas ‘Service requirements, design and development’ and ‘Service integration and ramping-up for operation’ will accompany and support the basic services within the three phases of the process. Task Area ‘Service coherence processes and monitoring’ will overlook the whole process, and Task Area ‘Project governance’ will manage the project.

MPCDF has a co-leading role in Task Area 2: service integration and ramping-up for operation.

Speaker: Raphael Ritz (MPCDF)

11 NFDIxCS - data management for and with Computer Science

NFDIxCS is a new consortium starting in 2023 which focuses on the needs of the Computer Science (CS) community. It aims to provide services and workflow to support the FAIR principles for the complex domain-specific data objects from the vast field of Computer Science. This includes producing reusable data objects which contain not only various types of CS data including the associated metadata, but also the corresponding software, context and execution information in a standardized form. A key concept is the use of so-called Research Data Management Containers which can be of any size, structure and quality. NFDIxCS will, in collaboration with other scientific disciplines, support the application of CS methods such as Big Data, Artificial Intelligence and Machine Learning. In addition, in the areas of high-performance computing and computer architecture, which in turn also contribute to the further development of genuine CS methods. The talk will provide an overview on the scope and structure of NFDIxCS consortium.

Speaker: Ramin Yahyapour

12 NFDI4Cat - The NFDI consortium for digital catalysis

Data management in catalysis is currently organised mainly at institutional or working group level and based on local conventions. However, catalysis is complex and interdisciplinary research, so it would be important to create an overarching interface in the area of data management so that FAIR data can be easily exchanged between disciplines. Through this interface and the integration of previous data silos, it should also be possible to accelerate developments and gain new insights with the help of partially AI-based analysis functions. The key challenge for the NFDI4Cat consortium is to bring together the different disciplines of catalysis research in terms of data management.

Speakers: Walter Leitner (Max Planck Institute for Chemical Energy Conversion), Philipp Adamitzki (Max Planck Institute for Chemical Energy Conversion)

10:30 Coffee Break

Session V

13 NFDI4BioDiv

NFDI4Biodiversity is one of the consortia under the umbrella of the National Research Data Infrastructure (NFDI) and dedicated to mobilize biodiversity and environmental data for collective use.
The consortium includes close to 50 scientific institutions, museums, natural history societies, state offices, and other institutes and expert groups. They pool their scientific and technical expertise to provide a broad service portfolio for handling biodiversity and environmental data and to develop it further. The cooperation is guided by the knowledge that stakeholders in science, politics, nature conservation and landscape management need reliable data to be able to develop better contributions to the conservation of biodiversity.
To this end, the consortium partners offer added value to the professional community, specifically:

• Access to modern technologies and a comprehensive stock of biodiversity and environmental data
• Methods and tools for archiving, publishing, searching and analyzing data that are suitable for everyday use and have been tried and tested in practice &
• An expert forum for the safe and competent handling of data for broad and responsible use

Speaker: Ramin Yahyapour (GWDG)

Breakout Sessions

12:30 Lunch

Breakout Sessions

15:30 Coffee Break

Session VI

14 NFDI-MatWerk – National Research Data Infrastructure for Materials Science & Engineering

The performance of any engineering material depends critically on its strongly heterogeneous and process-dependent microstructure, ranging from crystal defects at the atomic level, through microscale secondary phases up to macroscale pores. Furthermore, processes on timescales ranging from picoseconds up to centuries need to be addressed. This inherent multiscale character of materials needs to be represented in corresponding data models and combined with measurements and simulations that capture these processes.
Due to the vast number of different experimental, computational and analytical methods used to reveal these dependencies, the MatWerk community has developed a large variety of data tools and workflows. NFDI-MatWerk aims to provide a federated digital materials environment that gives scientists full control over their data while enabling and incentivizing data sharing and offering highly performant, complex search queries and analysis runs based on a materials knowledge graph connected to a database infrastructure. Integrated development environments ensure that data processing in workflows follow the same FAIR standards as the data. These concepts will be outlined within the presentation to foster synergies between the consortia.

Speaker: Tilmann Hickel (Max-Planck-Institut für Eisenforschung)

15 NFDI4plants (DataPlant) - An NFDI consortium of plant research

DataPLANT's main goal is to provide its community with the tools and infrastructure to store, process, and share data in a FAIR (Findable, Accessible, Interoperable, Reusable) manner. The core element of DataPLANT's Research Data Management (RDM) system is the Annotated Research Context (ARC), which has a single-entry point logic starting with the input of data and metadata, allowing the integration of computational workflows, has storage and versioning functionality and allows an automated upload to repositories.

Speaker: Micha Wijesingha Ahchige (Max Planck Institute of Molecular Plant Physiology)

Reports from Breakout Sessions

Discussions II

18:30 Dinner