Dataset : Micromolar concentration affinity study on a benchtop NMR spectrometer with secondary 13C labeled hyperpolarized ligands

Data of the dDNP decays for 13C drug screening Drug discovery Data recap Samples Sample 2 : 44mM of Ac-L30 (N-Acetyl [1-13C]-6 amino-2-naphthoic acid) in 60/30/10 DMSO/D2O/H2O with 25 mM Tempol Sample 4 (in fact sample 3 in Topspin and according to OC figures) : 44mM of Ac-L08 (N-Acetyl [1-13C]-glycine) in 60/30/10 DMSO/D2O/H2O with 25 mM Tempol Dissolution Ac-L30 Sample : 600 µM Sample 2 without and with 2 µM HSA Topspin Folder : 20210414-DrugScreening Dissolution fragment : 1 D1 5 sec Int between 167.2 - 168.3 ppm General model: val(t) = a*(exp(-(t)/T)+d) Coefficients (with 95% confidence bounds): T = 11.88 (10.84, 12.91) a = 1.017 (0.967, 1.066) d = 0.0005482 (-0.006744, 0.007841) TE : 2 polarization to be computed Dissolution fragment + HSA : 3 D1 5 sec Integration between 167.9 - 168.1 ppm General model: val(t) = a*(exp(-(t)/T)+d) Coefficients (with 95% confidence bounds): T = 6.339 (5.57, 7.109) a = 1.027 (0.9665, 1.088) d = -0.007015 (-0.01521, 0.001185) TE : 4 polarization to be computed Code used to plot : Ac-L30.m Dissolution Ac-L30 Sample : 600 µM Sample 4 without and with 2 µM HSA Topspin Folder : 20210414-DrugScreening Dissolution fragment : 5 D1 2,5 sec Int between 168.6 - 169 ppm General model: val(t) = a*(exp(-(t)/T)+d) Coefficients (with 95% confidence bounds): T = 29.25 (29.05, 29.46) a = 1.019 (1.015, 1.023) d = -0.001389 (-0.002239, -0.0005388) TE : 6 polarization to be computed Dissolution fragment + HSA : 11 D1 2,5 sec Integration between 168.6 - 169 ppm General model: val(t) = a*(exp(-(t)/T)+d) Coefficients (with 95% confidence bounds): T = 29.73 (29.57, 29.88) a = 0.9938 (0.9905, 0.9971) d = -0.0003466 (-0.0007762, 8.314e-05) TE : 12 polarization to be computed Code used to plot : Ac-L08.m