Imaging radial distribution functions of complex particles by relayed dynamic nuclear polarization

Raw data and Matlab scripts from the publication at https://doi.org/10.1021/jacs.3c01279 All codes are provided free of charge and come with no warranty. Future use (original or modified) is required to cite: Zenedo data deposit at DOI 10.5281/zenodo.7756308 Berruyer P., Cibaka-Ndaya C. , Pinon A., Sanchez C., Drisko G. L., and Emsley L.. Imaging radial distribution functions of complex particles by relayed dynamic nuclear polarization. J. Am. Chem. Soc. 2023. https://doi.org/10.1021/jacs.3c01279 The data are organized in two separated folders, each corresponding to two different samples (A and B) analyzed in the aforementioned manuscript. Below “i” denoted for “SampleA” or “SampleB”, depending on the considered samples. i_0_raw_nmr_data.zip is a ZIP folder that contains all the raw NMR data in topspin format for sample i. These data are transferred into Matlab using the script i_1_extract_nmr_data_from_topspin.m. The latter Matlab script eventually saved the NMR data within a Matlab MAT-file i_2_extracted_nmr_data.mat. The Matlab script i_3_RDNP_imaging.m used the extracted NMR data saved within the i_2_extracted_nmr_data.mat file. Note that this script uses parallel computing capabilities of Matlab and it is recommended to run it with a high performance computing (HPC) facilities. It performs the data fitting to obtain the final internal composition of the studied particles. Once the program converged, the data are automatically saved as a Matlab MAT-file under the name i_4_composition_fitted.mat. Finally, the internal structure is plotted using the Matlab script i_5_plot_from_fit.m.