DOI: 10.5281/zenodo.13921124
title: Identifying routes for transferring spin polarization from parahydrogen to protic solvents

description: NMR data and MATLAB codes supporting the publication 'Identifying routes for transferring spin polarization from parahydrogen to protic solvents'. The NMR_data file enables to reconstruct the PTF profiles, the solvent lifetime calculations, and the molar polarization values for each solution. The SABRE_2D data file contains the 2D-OPSY-COSY sequence for elucidation of the catalyst structure 2a-d. The Codes folder contains the MATLAB codes for construction of the PTF profiles and the solvent lifetime plots. The PDF file contains the specific details on which data is used for which figure. 

 

 
description: 1.           Data overview

All the data shown in the communication and the supporting information can be found in the Zenodo repository (10.5281/zenodo.13921124).

 

1.1.         Molar polarization calculations 

Molar polarization values are calculated using Px[C] where [C] is the concentration of labile protons in solution (found in Table S3 and S5 of the ESI) and P the solvent polarization generated at low-field of 6 mT. P is calculated by dividing the integrated hyperpolarized solvent signal with the thermal signal at 18.8 T for the experiments shown in Table 1 for SABRE solution I-VI in the folder SABRE_X_LT where X is the number of the solution. 

Table 1. Experiment numbers for molar polarization calculations in the folder SABRE_X_LT where X is the number of the solution. 

 








Exp number



I



II



III



IV



V



VI





Hyperpolarized



2000



100



2000



300



999



300





Thermal



2010



107



2020



311



316



315






 

1.2.         Figure 1

The hydride spectra shown in Figure 1 for SABRE solutions I-IV are found in the respective SABRE_X_GF folders where X is the number of the solution. The specific experiment can be found in Table 2. 

 

Table 2. Experiment numbers for hydrides spectra in Figure 1 in the folder SABRE_X_GF where X is the number of the solution..

 








SABRE



I



II



III



IV





Exp number



2037



2036



2036



2034






 

1.3.         Figure 3

The polarization transfer field profiles for SABRE solutions I-IV used in Figure 3 can be found in the respective files ‘SABRE_X_GF’ where X is the number of the solution. The first experiment measured at 18.8 T starts at 2000 at a pre-polarization field of 18 mT and steps down 0.5 mT each following experiment. 

The codes for plotting the data can be found in the repository as well and are called ‘PTF_plots_SABRE’. 

1.4.         Figure 4 

The 1D hyperpolarized versus thermal equilibrium signals for SABRE solution IV to VI with high concentration of mobile protons are summarized in Table 2. 

 

Table 2. Experiment numbers for spectra in Figure 4.

 








SABRE



IV



V



VI





Hyperpolarized



300



999



300





Thermal 



311



316



315






 

The lifetime measurements are taken from SABRE_X_LT, where X is the SABRE solutions used. Delays used can be found under Figure S14. 

1.5.         Figure S4 

The data for 2D OPSY-COSY plot of the hydride region and the pyridine region shown in Figure S4 can be found in ‘SABRE-2D’ exp 27. 

1.6.         Figure S6

The data for polarization field analysis of SABRE solution I can be found in SABRE_1_GF. 

1.7.         Figure S8

The data for polarization field analysis of SABRE solution II can be found in SABRE_II_GF. 

1.8.         Figure S10

The data for polarization field analysis of SABRE solution III can be found in SABRE_III_GF.

1.9.         Figure S12

The data for polarization field analysis of SABRE solution III and IV can be found in SABRE_III_GF and SABRE_IV_GF.

1.10.      Figure S14

The 18.8 T lifetime measurement for the SABRE samples I to VI can be found in SABRE_X_LT where X is the number of the solution. The delays are: 

·      [0.1 10 20 30 40 50 60 70 80 90 100] seconds for solution I

·      [0.1 2 5 10 20 30 40 50] seconds for solution II

·      [0.1 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200] seconds for solution III

·      [0.1 1 2 5 10 20 30 40 50 60 80 100] seconds for solution IV

·      [0.1 1 2 5 10 20 30 40 50 60 70 80 90 100 150 200 500] seconds for solution V

·      [0.1 1 2 5 10 20 30 40 50 60 70 80 90 100 150 200] seconds for solution VI

 

The codes for plotting the data and extracting the T1 can be found in the repository as well and are called ‘Relaxation_plots_SABRE.