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Conference object . 2025
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Know what happened to your data — a toolset for fully reproducible data analysis

Authors: Schröder, Mirjam; Popp, Jara; Biskup, Till;

Know what happened to your data — a toolset for fully reproducible data analysis

Abstract

Scientific insight rests on the published work of our predecessors.[1] In the digital age, we are confronted with an exponential growth of available data. Hence, appropriate data management is urgently needed and data need to be of sufficient quality and accompanied by relevant metadata. A necessary though often underrepresented prerequisite for data to contribute to science 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 (i.e., documentation) of each step starting with the data acquisition. Here, we present both, a general framework for the reproducible analysis of spectroscopic data (ASpecD) [2] as well as two concrete packages based upon it and dedicated to working with continuous-wave (cwepr) [3] and time-resolved (trepr) [4] EPR data. Further available packages include NMRAspecds [5] for NMR spectra and FitPy [6] for fitting models (e.g., spectral simulations) to data. Parts of a larger infrastructure for reproducible research are formats for recording all relevant metadata during data acquisition [7] and a modular laboratory information and management system [8] including, i.a., an ELN [9], PIDs, and a repository for “warm” research data. References [1] I. Newton, letter to Robert Hooke, February 5th, 1676[2] J. Popp, T. Biskup, ASpecD: A modular framework for the analysis of spectroscopic data focussing onreproducibility and good scientific practice, Chem. Meth. 2022, 2, e202100097[3] M. Schröder, T. Biskup, cwepr – a Python package for analysing cw-EPR data focussing on reproducibilityand simple usage, J. Magn. Reson. 2022, 335, 107140[4] J. Popp, M. Schröder, T. Biskup, trepr Python package, doi:10.5281/zenodo.4897112[5] M. Schröder, NMRAspecds Python package, doi:10.5281/zenodo.13293054[6] T. Biskup, FitPy Python package, doi:10.5281/zenodo.5920380[7] B. Paulus, T. Biskup, Towards more reproducible and FAIRer research data: documenting provenanceduring data acquisition using the Infofile format, Digit. Discov. 2023, 2, 234[8] T. Biskup, LabInform: A modular laboratory information system built from open source components,ChemRxiv 2022, doi:10.26434/chemrxiv-2022-vz360[9] M. Schröder, T. Biskup: LabInform ELN: A lightweight and flexible electronic laboratory notebook foracademic research based on the open-source software DokuWiki, ChemRxiv 2023,doi:10.26434/chemrxiv-2023-2tvct

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
Green