Use Case 05: Spectroscopy

nelastic X-ray and neutron scattering (INS/IXS) stand out as remarkable techniques for investigating the dynamics of condensed matter. Such experiments, however, are only possible at large-scale facilities like nuclear reactors and synchrotrons. The limited number of these facilities, coupled with their significant operational costs, fosters intense competition among researchers eager to gather valuable data, thus elevating the worth of the datasets produced. Therefore, the significance of detailed documentation describing these data sets cannot be overstated. Each dataset requires a robust set of metadata to facilitate future (re-)analyses. Our goal in this endeavor is to establish suitable metadata vocabularies for INS/IXS techniques and to advance the use of electronic laboratory notebooks (ELN), streamlining and enhancing the documentation of our experiments.

To illustrate this initiative, we focus on the three axes spectrometer (TAS) as our demonstration use case. At its core, this instrument serves users by producing data that can easily be organized in an ASCII file. Yet, the flexibility of a TAS and its wide range of applications still yield a complex set of metadata. The challenge intensifies when comparing data files collected from various TAS instruments at different facilities. Here, we have proposed a comprehensive metadata set applicable to most TAS experiments [1] and are in discussions with large scale facilities to implement it.
In parallel, we are dedicated to advancing the electronic laboratory notebook (ELN) system, designed to support MLZ users in documenting their experiments efficiently and effortlessly. Our use case has proactively contributed to formulating the essential requirements for an ELN tailored for the neutron and X-ray community [2]. Currently, we are excited to share that the foundational components of the ELN software are nearing completion, and we are diligently testing and refining the logbook to meet the specific needs and requirements of TAS experiments at MLZ.

[1] W. Lohstroh, F. Weber, S. Busch, H. Görzig, B. Murphy. (2024). DAPHNE4NFDI - Draft recommendations on metadata capture and specifications. Zenodo. https://doi.org/10.5281/zenodo.12169110
[2] Specifications for Electronic Laboratory Notebooks (ELN) in the Photon and Neutron Community (to be published): DOI:10.1080/08940886.2024.2432265