Sharing methods An important part of scientific research is communicating the methodology used to acquire and analyze data. We use complex methods to analyze both experimental and simulated data. Therefore, we make an effort to provide the software developed in the lab available to the community, to both improve reproducibility and propagate powerful approaches for data analysis. Currently, INFOS for NMR spectrum fitting and analysis, and DIFRATE for relaxation analysis are available.
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
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 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)