INFOS
A flexible MATLAB software package for fitting and analyzing spectra. Relies on a fast algorithm for fitting, and utilizes peak shapes that are calculated using the specific acquisition and processing parameters. Includes automatic peak picking or user-defined lists, functional fitting (for relaxation, recoupling curves, etc.), and error analysis.
Smith @ J. Biomol. NMR
pyDIFRATE
The Python implementation of DIFRATE is here! New features continue to be added, but MD and NMR analysis are both fully functional, including iRED cross-correlation analysis and the ROMANCE frame analysis. This is all coupled with a data organization system, and powerful visualization tools via ChimeraX. In this version of DIFRATE, all detector optimization is fully automated.
Smith et al. @ J. Chem. Phys. (solid-state)
Zumpfe and Smith @ Front. Mol. Biosci.
Smith @ J. Magn. Reson. Open (Frames)
Smith et al. @ Angew. Chem. Int. Ed. (cross-correlation)
CHECK OUT THE TUTORIAL!! (in progress)
DIFRATE for MATLAB
Dynamics analysis of solid-state and solution-state NMR data, using dynamics "detectors". Detectors do not require strong assumptions about the model of the correlation function, and therefore reduce bias introduced by model selection. The resulting analysis is in particular more easily compared to other methods, such as molecule dynamics simulation, since the resulting parameters are not biased by model choice.
Smith et al. @ J. Chem. Phys. (solid-state)
Smith et al. @ J. Chem. Phys. (solution-state)
