You are currently on a failover version of the Materials Cloud Archive hosted at CINECA, Italy.
Click here to access the main Materials Cloud Archive.
Note: If the link above redirects you to this page, it means that the Archive is currently offline due to maintenance. We will be back online as soon as possible.
This version is read-only: you can view published records and download files, but you cannot create new records or make changes to existing ones.
Publication date: Sep 17, 2024
The recent development of ultra-fast MAS (>100 kHz) provides new opportunities for structural characterization in solids. Here we use NMR crystallography to validate the structure of verinurad, a microcrystalline active pharmaceutical ingredient. To do this, we take advantage of 1H resolution improvement at ultra-fast MAS and use solely 1H-detected experiments and machine learning methods to assign all the experimental proton and carbon chemical shifts. This framework provides a new tool for elucidating chemical information from crystalline samples with limited sample volume and yields remarkably faster acquisition times compared to 13C-detected experiments, without the need to employ dynamic nuclear polarization.
No Explore or Discover sections associated with this archive record.
File name | Size | Description |
---|---|---|
verinurad_TopSpin_data.zip
MD5md5:179369f56a39d2f1c32c8a98e9d18047
|
487.4 MiB | Raw NMR data of the experimental spectra measured. |
verinurad_pip_TopSpin_data.zip
MD5md5:e4b7342c4f2caddd1a98a8ffeaf4f69a
|
3.3 MiB | Raw NMR data of the experimental spectra measured and used as input for PIPNet. |
Probabilistic_assignment.zip
MD5md5:11db59eb753daa27c3522025da5f8e1a
|
1.0 MiB | The input files used for the Bayesian probabilistic assignment and the complete output data generated |
ShiftML2_predictions.zip
MD5md5:b3bd8089ea7d0eb8b31a1d5a32656ce3
|
27.4 KiB | SXRD structure of verinurad with proton relaxed positions used as input for ShiftML2 and the Excel sheet showing the chemical shielding to chemical shift conversion |
GIPAW_calculations.zip
MD5md5:2ec088fd922d934d39462c55dfc47b33
|
406.6 KiB | Input/output files for proton optimization and NMR calculation |
2024.136 (version v1) [This version] | Sep 17, 2024 | DOI10.24435/materialscloud:qk-x9 |