Recent  

Recent advances in machine learning have opened new opportunities toward the automated analysis and spectral reconstruction of highly complex NMR spectra, including ones encountered in metabolomics. We demonstrate the combined power of the deep neural network “DEEP Picker 1D” and “Voigt Fitter1D” software for the quantitative streamlined analysis of 1D 1H NMR spectra extending the reach of a wide range of NMR applications.

Light-induced pulsed dipolar EPR spectroscopy (PDS) is an emerging field that uses photoexcited triplet states to determine distance restraints in the nanometer range. So far, light-induced PDS data have been analyzed with methods that were developed for techniques that do not invoke triplets. Here, we provide a new theoretical description that takes the full nature of the triplet state into account and demonstrate that it leads to more accurate fits of experimental data.

R-PDLF NMR spectroscopy is a powerful method to obtain molecular structural information from biological membrane models. However, the conventional analysis of the experiments relies on a Fourier transform in the indirect time domain preventing its application to complex samples. We propose a new methodology, namely to fit the indirect time-domain with simulations that account for RF inhomogeneity, making possible to study far more complex biological membranes than what has been done previously.

This Tutorial Paper shows how to simulate NMR spectra at zero- ultra low-field. The process is presented in detail, including the tricks that are usually omitted from research papers and assuming as little prior knowledge from the reader as possible. In this attempt to make NMR simulation approachable, the authors wish to pay a tribute to the late Prof. Konstantin L’vovich Ivanov.

Diffusion MRI is a clinically important tool for noninvasive detection of pathological conditions that lead to microscopic changes in cell and tissue structures, but suffers from interpretational ambiguities when applied to heterogeneous and disordered tissues comprising cells with multiple sizes, shapes, and orientations. We propose a simple scheme to encode the MRI signal with sufficient amount of information to resolve and study all properties simultaneously.

Nanometer distance measurements between spin labels by pulse EPR techniques yield structural information on the molecular level. Here, backed by experimental data, we derive a description for the total signal of the single frequency technique for refocusing dipolar couplings (SIFTER) showing how the different spin-spin interactions give rise to dipolar signal and background – the latter has thus far been unknown.