ASpecD: A Modular Framework for the Analysis of Spectroscopic Data Focussing on Reproducibility and Good Scientific Practice

Reproducibility is at the heart of science. However, most published results usually lack the information necessary to be independently reproduced. Even more, most authors will not be able to reproduce the results from a few years ago due to lacking a gap-less record of every processing and analysis step including all parameters involved. There is only one way to overcome this problem: developing robust tools for data analysis that, while maintaining a maximum of flexibility in their application, allow the user to perform advanced processing steps in a scientifically sound way. At the same time, the only viable approach for reproducible and traceable analysis is to relieve the user of the responsibility for logging all processing steps and their parameters. This can only be achieved by using a system that takes care of these crucial though often neglected tasks. Here, we present a solution to this problem: a framework for the analysis of spectroscopic data (ASpecD) written in the Python programming language that can be used without any actual programming needed. This framework is made available open-source and free of charge and focusses on usability, small footprint and modularity while ensuring reproducibility and good scientific practice. Furthermore, we present a set of best practices and design rules for scientific software development and data analysis. Together, this empowers scientists to focus on their research minimising the need to implement complex software tools while ensuring full reproducibility. We anticipate this to have a major impact on reproducibility and good scientific practice, as we raise the awareness of their importance, summarise proven best practices and present a working user-friendly software solution.