An open and collaborative platform¶
To make EPR spectroscopy fit for the 21st century can only be achieved in a highly collaborative and interdisciplinary fashion, including both, scientists and industry. Probably the biggest responsibility of EPR hardware vendors is to maintain their current APIs allowing to access the devices by third-party software in a modular fashion and to integrate other tools. Most other aspects are within the responsibility of scientists, joining forces and working truly interdisciplinary to achieve the goals set out in the vision, particularly the “seven R’s”.
To be both, open and collaborative, the tools developed within this project will all be made available free and open-source. Software will be shared on the respective platforms such as GitHub, and in case of hardware developments, all information necessary will be published as well. Software will focus on using open platforms and languages, although some already existing tools use commercial frameworks such as MATLAB.
Key to success is using well-established protocols and procedures from software development, such as strict separation of concerns, well-defined and stable interfaces between the different layers, and a highly modular overall architecture, combined with open standards and extensive user documentation.
Commercial spectrometers and devices mostly come with their own control software. While generally fine, this often limits what is (easily) possible with the setup, and it makes integrating additional components pretty difficult. A typical examples for an EPR method where usually each group uses their own lab-written control software is time-resolved EPR (TREPR) spectroscopy. Of course one can use a pulsed EPR spectrometer to operate in “transient mode” – but not everybody can afford the investment of a pulsed machine. Other combinations, such as in situ electrochemistry, definitely require creativity beyond what is possible with the supplied software. The method of choice is a modular control software allowing to se the vendor-supplied drivers as much as possible, but abstracts from these low-level modules and provides both, a unified user experience and a simple plug-in architecture for additional devices.
Data processing and analysis¶
One of the biggest difficulties of EPR spectroscopy is data analysis. This is mostly due to the intrinsic complexity of the method and the need to fit spectral simulations to the experimental data in order to extract crucial parameters. But even for data processing prior to analysis there seems to exist no routine protocols. The result is a plethora of different ways to handle the data and usually a complete lack of details in publications. This puts reproducibility and reliability of published results severely into question. The answer: A modular, robust framework for advanced data processing and analysis that meets the high standards of full reproducibility while being both, easily extendable as well as usable even for non-experts.
Data and lab management¶
Applying EPR spectroscopy on a daily basis makes it necessary to manage both, data and samples. Regardless whether only a few samples are investigated extensively and over a long time or whether many samples are investigated all in the same fashion: Reproducible research requires to be able to trace everything done to a single sample up to the final publication and vice versa. This requires a series of tools, in combination with and addition to a framework for data processing and analysis as highlighted above.