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dataset

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

Berruyer, Pierrick  
•
Cibaka-Ndaya, Cynthia
•
Pinon, Arthur  
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March 21, 2023
Zenodo

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.

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Type
dataset
DOI
10.5281/zenodo.7756308
ACOUA ID

2b6df2ce-403b-458b-b5ce-2c4432f68a4a

Author(s)
Berruyer, Pierrick  
Cibaka-Ndaya, Cynthia
Pinon, Arthur  
Sanchez, Clément
Drisko, Glenna L.
Emsley, Lyndon  
Date Issued

2023-03-21

Version

1

Publisher

Zenodo

EPFL units
LRM  
RelationURL/DOI

IsSupplementTo

https://infoscience.epfl.ch/record/302119

IsNewVersionOf

https://doi.org/10.5281/zenodo.7756307
Available on Infoscience
April 28, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/197206
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