This talk will give an short overview what is brewing at HZB: it will cover the light source BESSY II and its ongoing uprade progam next to a short introduction of BESSY III. Then it will address the its data side:
data taking and processing illustrated by projects running at HZB.
Advances in synchrotron imaging and computed tomography (CT) enable non-invasive, high-resolution 3D visualization of samples, including biological tissues, surpassing standard methods. This innovation generates massive data volumes, requiring tailored solutions for data capture, management, storage, and repositories for processed data and analysis code. These solutions enhance transparency...
The DAPHNE4NFDI initiative is transforming data management for photon and neutron science by implementing FAIR (Findable, Accessible, Interoperable, Reusable) principles across various experimental techniques. At the P10 beamline of DESY, we have deployed SciCat for SAXS/XPCS experiments, enhancing metadata ingestion and data accessibility. In parallel, the development of Xana 2.0 introduces...
In the frame of DAPHNE4NFDI, an X-ray absorption spectroscopy (XAS) reference database called RefXAS has been set-up where users are provided with well curated XAS reference spectra along with related metadata fields and online processing tools for visualizing the data. The developed online procedure enables users to submit a raw dataset along with its associated metadata via a dedicated...
Inelastic scattering is a fundamental technique for probing lattice dynamics and magnetic excitations, serving as a cornerstone in materials science and condensed matter research. While it has historically been linked to neutron scattering, recent innovations in modern synchrotron facilities have facilitated the acquisition of complementary x-ray scattering data, which are vital for...
Within the soft matter and liquid interfaces X-ray reflectivity Use Case 6, we develop a FAIR data pipeline for X-ray reflectivity at beamline P08, PETRA III. This includes automating electronic lab notebooks (ELNs) [1], metadata ingestion from the control system and IGSN creation for samples. Collaborating with DESY beamline scientists, experimental control group, and IT, we are implementing...
Understanding ultrafast structural and magnetic dynamics in materials is essential for advancing fields such as spintronics, quantum materials, and laser-driven phase transitions. Time-resolved X-ray scattering techniques at free-electron lasers (XFELs) provide a powerful tool to investigate femtosecond-scale structural and spin-related phenomena in thin films and nanostructures. In...
The university group at RWTH Aachen specializes in neutron TOF powder diffraction method development, primarily driven by the new concepts of the neutron time-of-flight diffractometer POWTEX, developed in collaboration with Forschungszentrum Jülich at FRM-II/MLZ in Garching. Unfortunately, no free neutrons were available in 2024. Within the DAPHNE project, we are therefore spreading our...
Tomography at neutron and photon sources is a ubiquitous tool with applications for a large variety of research domains. On the way to FAIR data, this use case is focusing on the metadata specification of tomography data from both photon and neutron sources, incl. the discussions for a common *nxs specification.
Within Use Case 10 the ICSP@FAU group works towards an automated, generic and FAIR data workflow for research institutes handling data from various sources. Key components of the workflow are a local NOMAD Oasis1, which is hosted by a local computer center and the utilization of the NeXus2 standard wherever possible. We present how we utilize and customize our NOMAD Oasis to fit the FAIR...
Presentation on the activities of TA1, covering
- status of the ELNs
- metadata capture at the beamlines (manual and automated)
- best practices for metadata capture
- Sample PIDs
- data formats.
We present current updates on the development of snip – the user friendly collaborative lab book to document your current thoughts about the experiment online and live.
Recent improvements include:
- Hyperlinks to other systems,
- Hyperlinks to specific snips,
- Single Sign On / OpenID Connect,
- Progressive Web App for mobile devices,
- Python library.
Task Area 2 (TA2) aims to create raw- and curated open (Meta)data repositories and catalogs that align with FAIR principles across PaN radiation sources, universities, and other research institutions. The focus is on developing corresponding services to ensure FAIR data sustainability and achieve comprehensive usability of the data for the global scientific community in PaN Research. The...
In this talk, we will present the SciCat project and its community, together with the core concepts adopted in the project. We will provide an update on the latest functionalities recently added, including the ones directly supported by the “DAPHNE4NFDI contribution for SciCat” effort. We will touch on the effort to improve documentation and to lower the barrier to adopt and deploy SciCat....
This presentation provides an overview about the current status of SciCat at MLZ and the underlying infrastructure. Data acquisition and metadata capture are decoupled based on the RabbitMQ message broker. Information from various sources, such as the user office system, sample environment and the instrument are aggregated in the Networked Instrument COntrol System and transmitted in messages...
We will give an overview on activities within Task Area 3, with a focus on achievements, both by individual partners and on the global level, within the period since the last user meeting.
This part will cover software developments and maturation, as well as the establishment of a DAPHNE4NFDI software catalogue and activities to harmonise good software development and deployment...
The compositional optimization of new materials necessitates the high-throughput screening of a multitude of compositions, which must be investigated to elucidate the non-linear and non-monotonic structure-property-composition dependencies [1]. In this regard, data-driven material science enables researchers to accelerate the identification of new materials with desired properties for specific...
NFDI-MatWerk represents the communities of materials science and engineering, diverse in material scales, methodologies and technologies. A supporting infrastructure is built upon exemplary infrastructure use cases (IUCs), representing individual domain areas. Two such IUCs will be presented, also highlighting their use of ontologies in the materials science context:
IUC04 aims to ensure a...
The PUNCH4NFDI consortium has been working with developers at CERN to enable the use of the REANA workflow environment in a federated (and heterogeneous) infrastructure. While the access (Authentication) via the NFDI AAI is easy, the connection with different resource-management facilities required work. Within PUNCH4NFDI, we've connected the CoBALD/TARDIS resource manager (integrated now as...
We present an overview of research data management workflows for multidimensional characterization techniques using the NOMAD platform. Our approach focuses on efficiently handling large-volume datasets, particularly in HDF5 format, and developing specialized NeXus application definitions for emerging characterization methods. We demonstrate how cloud-based analysis tools can be seamlessly...
The electronic laboratory notebook (ELN) Chemotion was developed to meet the specific needs of scientists in the field of chemistry regarding documentation, process description, and data analysis. Due to the interdisciplinary nature of many research groups in chemistry, various modules have been created in the past, enabling the use of the ELN in related fields and supporting interdisciplinary...
We will give an overview on activities in Task Area 4. The task area “Outreach and dissemination” aims at informing and educating the DAPHNE4NFDI community by sharing the results obtained from the other task areas and initiate exchange and work out case studies. The starting point is the homepage www.daphne4nfdi.de where the community is informed about upcoming events, about progress of the...
Task Area 5. The task area “External communication and policy” aims at defining common data policies, use cases and pilot workflows and standardised best practices with the aim of agreeing upon common standards. TA5 also encompasses cooperation with the other NFDI consortia, which are connected either by similar scientific questions and/or by issues of data management. Here we will also seek...
Progress of work by colleagues from European XFEL focused on TA3 while affecting the other task areas as well. Developments of the DAMNIT system for near-online extraction and presentation of metadata and orchestration of data processing/analysis pipelines included the establishment of a web-frontend version, the preparation of an infrastructural change for a centralized database, and the...
Within [DAPHNE4NFDI][1] TA1, HZDR is developing tools for metadata capture with the aim to facilitate automatic processing of that metadata in the data management chain at HZDR. These tools (ShotSheet, SimulationLogger) are currently in testing at productive environments (TRL 7). Although the tools were developed for use cases at HZDR, they are also designed to be used elsewhere, e.g. at...
The ESRF Data Strategy aims at fully exploiting the potential of the 4th generation ESRF-EBS towards a fully data-centric approach. More specifically, it includes more efficient tools for data processing and data analysis, further development of metadata for an increased usability of data sets together with improved automation workflows and AI exploitation of data, as well as increased data...
The European Spallation Source (ESS) aims to fully leverage the potential of its state-of-the-art neutron facility through a data-centric approach. This includes advanced tools for data acquisition, processing, and analysis, enhanced metadata frameworks for improved data usability, increased automation in workflows, AI-driven data insights, and strengthened adherence to FAIR principles to...
Advances in neutron instrumentation and techniques offer new opportunities for researchers. At the same time there is an increasing demand to make measured data accessible to the wider community through improved research (meta)data- management, and for implementation of FAIR data principles by which data should be made Findable, Accessible, Interoperable and Reusable. The challenge is becoming...
The Research Data Management (Forschungsdatenmanagement, FDM) team at HZB is currently involved in a wide variety of projects to benefit both our own institute and the wider PaN community. We are active within both the DAPHNE4NFDI consortium and the ICAT Project, and are a cornerstone of the Helmholtz ROCK-IT project. We are developing our own software solutions – such as the NeXusCreator file...
X-ray Photon Correlation Spectroscopy (XPCS) is an experimental technique used to study protein and molecular dynamics on length scales ranging from angstroms to micrometers. The unique properties of the pulses from the European X-ray Free Electron Laser (EuXFEL), such as exceptional transverse coherence and megahertz (MHz) repetition rate, have made it possible to investigate the collective...
In Germany alone, approximately 5500 scientists generate 28 petabytes of data each year using Photons and Neutrons Experimental Techniques (PaNET). Such a large volume of data needs to be catalogued in a meaningful way to ensure Findable, Accessible, Interoperable and Reusable (FAIR) data [1]. To adhere to the FAIR data principle, an ontology of Photon and Neutron (PaN) experimental techniques...
The CDIF-4-XAS project - Describing X-Ray Spectroscopy Data for Cross-Domain Use, will enable new science by making it easier to access, combine and reuse XAS data across research infrastructures (RIs) and disciplines.
CDIF-4-XAS will enhance the interoperability and reusability of XAS data by applying the Cross-Domain Interoperability Framework (CDIF), a set of guidelines and practices for...
Continuous Integration and Continuous Deployment is a modern Software Engineering best practice that enables efficient large scale software development and use. There are a variety of popular Ci/CD tools that help in adopting these practices. In this poster we focus on the kinds of software, their runtime environments,packaging and deployment tools and techniques used at DESY...
Come and see the most recent overview of work of the consortium DAPHNE4NFDI!
Note: This poster was shown at the DFG Interim report symposium in Bonn on 14th of February 2025.
Thanks to all of you who have contributed!
*This work was supported by the consortium DAPHNE4NFDI in the context of the work of the NFDI e.V. The consortium is funded by the DFG - project number 460248799. In-kind...
For a ROCK-IT thermal catalysis experiment, the (meta)data lifecycle in the facility begins with the initial proposal and extends through the entire investigation, culminating in the archiving and cataloguing of the (meta)data. At all stages, coherence between data and metadata is vital. We are using a combination of established systems and new initiatives to achieve a comprehensive framework...
The structure determination pipeline of a polycrystalline sample from its powder diffraction measurement has several adjunct steps, which are as follows: background removal, peak finding, indexing, database matching, extinction and space group(s) determination, atom type and position determination, and finally Rietveld refinement. Experienced users employ various well-established...
DECTRIS Cloud is a web-based platform designed to accelerate scientifi c research by providing seamless integration of custom and sharable software, ready-to-use workfl ows, and powerful collaboration tools. Researchers can develop and share tailored software, while leveraging a comprehensive set of pre-built workfl ows and tools. This signifi cantly reduces setup time, allowing scientists to...
Research data management (RDM) on the scale of university facilities in contrast to largescale facilities has different requirements and challenges. First and foremost are the need to catalogue data from a large variety of different techniques and instruments as well as reliably document the work of frequently changing researchers and projects. For this reason, the ICSP@FAU group within use...
Newton, when seeing further, stood on the shoulder of giants,[1] not on the piles of his predecessors‘ crufty research data. Nearly 300 years later, Richard Feynman coined the term “cargo cult science” for research that appears scientific but has no scholarly contribution nor impact.[2] With all the current hype about research data management, we tend to forget that science is about gaining...
SEPIA (Sample Essentials, Persistent Identifiers & Attributes System):
The overall goal of the SEPIA project is to enrich the research data collected at the Helmholtz-Zentrum Berlin (HZB) by providing a better description of the sample being measured. The key for this endeavour is to track the full history of the sample and to collect all the information generated on the way. To this...
The Helmholtz Metadata Collaboration (HMC) conducted a comprehensive Data Professionals Survey in 2024 to assess the current state of research data management practices across the Helmholtz Association of German Research Centers. As a number of German large scale facilities are operated by the Helmholtz Association, this study is of particular relevance to the photon and neutron communities...
Our group specializes in the development of neutron powder diffraction methods, primarily utilizing the neutron time-of-flight diffractometer POWTEX, which was developed in collaboration with Forschungszentrum Jülich at FRM-II in Garching. As part of the DAPHNE4NFDI project, we are expanding these methodologies to enhance their applications, with a strong emphasis on sustainability.
We are...
One of the main goals of TA4 is effective science communication and outreach for maximizing the impact of DAPHNE4NFDI. For managing the outreach activities with less time and sources we explore the integration of Large Language Models (LLMs) to automate key aspects of outreach in TA4 at DAPHNE4NFDI.
We propose an LLM-driven workflow for automatization of (1) event summarization, generating...
To support the principles of FAIR data, the Small Angle Scattering Biological Data Base (SASBDB) serves as a platform to make biological SAXS and SANS data more accessible and findable [1]. Within the SASBDB framework, experimental data can be deposited alongside relevant experimental conditions, sample details, and instrument characteristics, ensuring comprehensive documentation for future...
Helmholtz-Zentrum Hereon operates multiple X-ray diffraction (XRD) experiments for external users and while the experiments are very similar, their analysis is not. The variety in data analysis workflows is challenging for creating FAIR analysis workflows because a lot of the analysis is traditionally done with small scripts and not necessarily easily reproducible.
Pydidas [1, 2] is a...
Abstract: Under the DAPHNE4NFDI consortium, RefXAS has been established as a comprehensive open-access reference database for X-ray absorption spectroscopy (XAS), addressing the need for high-quality reference data with well-documented metadata. The platform provides a structured web interface for data submission, automated metadata handling, and quality control to ensure compliance with...
The Sample Environment Communication Protocol (SECoP) provides a generalized way for controlling measurement equipment – with a special focus on sample environment (SE) equipment [1,2]. In addition, SECoP holds the possibility to transport SE metadata in a well-defined way.
SECoP is designed to be
- simple to use,
- inclusive concerning different control systems and control philosophies...
Task Area 5. The task area “External communication and policy” aims at defining common data policies, use cases and pilot workflows and standardised best practices with the aim of agreeing upon common standards. TA5 also encompasses cooperation with the other NFDI consortia, which are connected either by similar scientific questions and/or by issues of data management. Here we will also seek...
Our digital labbook collects diverse user-submitted data, which demands a validation and standardization approach that is both flexible and robust. We leverage JSON Schemas as the backbone of our system to enforce data validity while accommodating a wide range of input formats. In this talk, we provide an primer on JSON Schemas and demonstrate how they are used to standardize user-facing...
DESY, CAU Kiel and HZDR
Efficient data management and analysis are essential for large-scale experiments at synchrotron facilities. At P10, DESY, the SciCat platform has been implemented to provide a FAIR (Findable, Accessible, Interoperable, Reusable) data management solution for SAXS/XPCS experiments. The successful installation of the SciCat ingestor and a test instance marks significant progress, with plans to...
