Towards more reproducible and FAIRer research data: documenting provenance during data acquisition using the Infofile format

Abstract

Information, i.e. data, is regarded as the new oil in the 21st century. The impact of this statement from economics for science and the research community is reflected in the hugely increasing number of machine-learning and artificial intelligence applications that were one driving force behind writing out the FAIR principles. However, any form of data (re)use requires the provenance of the data to be recorded. Hence, recording metadata during data acquisition is both, an essential aspect of and as old as science itself. Here, we discuss the why, when, what, and how of research data documentation and present a simple textual file format termed Infofile developed for this purpose. This format allows researchers in the lab to record all relevant metadata during data acquisition in a user-friendly and obvious way while minimising any external dependencies. The resulting machine-actionable metadata in turn allow processing and analysis software to access relevant information, besides making the research data more reproducible and FAIRer. By demonstrating a simple, yet powerful and proven solution to the problem of metadata recording during data acquisition, we anticipate the Infofile format and its underlying principles to have great impact on the reproducibility and hence quality of science, particularly in the field of "little science" lacking established and well-developed software toolchains and standards.

Towards more reproducible and FAIRer research data: documenting provenance during data acquisition using the Infofile format

“…Bruker ER 4118 X -MD5 Coupling : critical lacks any details of the method and its specific experimental parameters. This is the realm of the dedicated versions of Infofiles for the actual method for examples are provided in the Supporting Information and online 72 . Nevertheless, here as well, some heuristics can be given.…”

“…Since its development in 2011, the Infofile format has been successfully used on a daily basis for a series of different spectroscopic methods and experiments, such as time-resolved EPR (trepr) spectroscopy 63 , optical transient absorption (TA) spectroscopy (including a variant for detecting magnetic field effects), and continuous-wave EPR (cwepr) spectroscopy 61,62 . Due to their verbosity, examples for Infofiles for different spectroscopic methods are given in the Supporting Information, but are available via GitHub as well 72 .…”

“…The current reference implementation for a parser for the Infofile format is part of the ASpecD framework 36,60 , with the source code available via GitHub 75 . Additionally, examples of Infofiles for different spectroscopic formats are available via GitHub as well 72 , together with information on how to contribute to their further development. Due to the permissive license, everybody is welcome to use and further develop the Infofile format for their own purposes.…”

“…This is the realm of dedicated versions of Infofiles for the actual method, and examples are provided in the ESI† and online. 72 Nevertheless, here as well, some heuristics can be given. Scheme 3 lists two blocks frequently encountered with spectroscopic methods, namely details about the spectrometer and the temperature.…”

“…61,62 Due to their verbosity, examples of Infofiles for different spectroscopic methods are given in the ESI,† but are available via GitHub as well. 72…”