Fig. 7: Joint modelling of PNL, HD-PHIP and isotope exchange kinetics.
a, A pictographic scheme of the model with two distinct bound-state geometries. Compare with the model with one bound-state geometry in Fig. 2c. b, An overlay of measured (black, single scan) and simulated (green) 1H-PHIP spectra for three B0 fields. Simulations used the model with two bound-state geometries (a, Supplementary Fig. 22c, Supplementary Discussion and Supplementary Tables 9 and 10). Selected parameters for the simulations in b are indicated in the figure. H2 and water peaks remain at the same chemical shifts (ppm) at all three B0 fields; however, a hertz scale, relative to the HD frequency, was chosen here for clearer visualization. Sample conditions are as stated for Fig. 2a. Supplementary Fig. 12 and Supplementary Table 2, compare spectra for multiple samples. c, The measured and simulated isotope-exchange kinetics for data shown in b. The spectrum collected immediately after treating the sample with n-H2 gas is shown in Fig. 2b.
