Reliable analysis

EPR spectra need to be properly analysed, and this cannot be left to the non-expert. On the other hand, many aspects are well-known and understood (in principle) and can be automated. This includes, but is not restricted to, advanced preprocessing and fitting tools for spectral simulations.

One of the major complications of EPR spectroscopy compared to other, routinely applied analysis methods, is the need to fit spectral simulations to the acquired data to extract crucial parameters. Of course, if the only question at hand is whether a sample is paramagnetic or not, the answer can be obtained quite simply, but usually, the questions are more detailed and require an in-depth analysis of the data.

Additional complications of interpreting EPR spectra come from the usually large line widths and hence overlapping contributions. While simulations can be routinely performed nowadays using the EasySpin package, reliable analysis involves many more steps, including, but not limited to, appropriate and robust fitting of the simulations to the data. Further aspects are traceability of each individual processing and analysis step as well as all experimental parameters. This requires both, a framework for reproducible data processing and analysis including fitting simulations as well as an overall infrastructure ensuring that all information obtained for a particular sample can be easily collected.

The author has developed and is further developing a series of tools for reliable data processing and analysis as well as an overall infrastructure to keep track of samples, data, and analyses.