Towards FAIRer EPR data – a toolset for fully reproducible data analysis

As Newton famously stated, we’re all standing on the shoulders of giants: The progress of science rests on the published work of others. In the digital age, we are confronted with an exponential growth of available data. Hence, appropriate research data management is urgently needed and data need to be findable, accessible, interoperable, and reusable (FAIR), prompting initiatives such as the German NFDI. However, a necessary though often underrepresented prerequisite for FAIR data is a gapless record of their provenance. We therefore need tools that automatically record each step from the raw/primary data to their final shareable representation and take care of the respective metadata of each step starting with the data acquisition.

Here, we present both, a general framework for the reproducible analysis of spectral data (ASpecD) as well as concrete packages for working with continuous-wave and time-resolved EPR data. Key features are an automatic and gapless record of each processing and analysis step as well as an intuitive yet powerful user interface requiring no programming skills. Additional packages actively being developed demonstrate the potential of the underlying ASpecD framework, dealing with optical absorption and NMR data. Furthermore, the FitPy package allows for advanced fitting of models to spectroscopic data.

Together, these tools fill a crucial gap. In context of a larger infrastructure for research data management – including an electronic lab notebook (ELN), wiki-based knowledge management and data stores providing unique IDs, i.e. a laboratory information and management system (LIMS) – they allow for actually thinking about FAIRer EPR
(and other spectroscopic) data.