Laura Galazzo | Searcharxiv

arXiv2026

Direct separation of intra- and inter-molecular contributions in pulse dipolar EPR experiments

We present a direct method of separating intra- (form factor) and inter-molecular (background) contri- butions in pulse EPR dipolar spectroscopy (PDS) experiments. The form factor/background separation is accomplished by rearranging data measured at two different biradical concentrations, without any fitting fundamentally required. This new data processing method allows to analyse PDS data from spin concen- trated samples for which background separation was previously unrealistic. In particular, the presented method would be of high importance for studies of spin labeled biomolecules, especially in respect to the liquid-liquid phase separation (LLPS). Furthermore, we propose a simple measurement and data processing protocol to separate the PDS contributions from each phase in LLPS samples. The protocol for the form factor/background separation for RIDME experiment is also discussed

physics.chem-ph↗

arXiv2022

Neural networks in pulsed dipolar spectroscopy: a practical guide

This is a methodological guide to the use of deep neural networks in the processing of pulsed dipolar spectroscopy (PDS) data encountered in structural biology, organic photovoltaics, photosynthesis research, and other domains featuring long-lived radical pairs and paramagnetic metal ions. PDS uses distance dependence of magnetic dipolar interactions; measuring a single well-defined distance is straightforward, but extracting distance distributions is a hard and mathematically ill-posed problem requiring careful regularisation and background fitting. Neural networks do this exceptionally well, but their "robust black box" reputation hides the complexity of their design and training - particularly when the training dataset is effectively infinite. The objective of this paper is to give insight into training against simulated databases, to discuss network architecture choices, to describe options for handling DEER (double electron-electron resonance) and RIDME (relaxation-induced dipolar modulation enhancement) experiments, and to provide a practical data processing flowchart.

physics.chem-ph↗