1H1H-NOESY

Script(s) to calculate 1H-1H-NOESY MAS NMR cross relaxation rates and plot them

If you use the python version, run the requirements.txt with pip install -r requirements.txt.

An .exe version can be found on my GoogleDrive here and was compiled for 32bit.

An examples can be found for the small molecule kinase inhibitor Ceritinib in the examples folder.

Script is fairly straightforward to use:

1. Integrate peaks in Topspin (you probably have done that already), and copy their values into the .txt files. For example into 100ms.txt for 100ms mixing time.

2. Write the names of your peaks of the lipid and the ligand into ini_data\chemical.txt and ini_data\lipid.txt respectively, as well as the name of the lipid and ligand.

3. In plot_data\lipid_sorted.txt you can sort the peaks in the order you want. In plot_data\plot_data.txt you can set the bar colors.

4. Run the script.

5. In zresults\yourdrugname\... you can find the results. If you want to eliminate certain bars from the plot, set 1->0 in barplot_elimination.txt for the corresponding peak.

6. If you want to check the fits (done with Levenberg-Marquardt), and maybe take out a point there, simply navigate to x.xppm and modify the corresponding peak in x.x_eliminator.txt from 1->0

7. Run script again, changes are applied.

8. If you want to do the plot yourself, the cross relaxation rates are in sigma.txt, the errors in sigma_errors.txt, and the correlation time in T_is.txt

9. Good Luck.

-V