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Part 1: Document Description
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Citation |
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Title: |
Replication Data for: Optimally controlled nuclear magnetic resonance (NMR) in electrochemistry: Larmor versus nutation frequency selective spin excitation for locally selective NMR experiments |
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Identification Number: |
doi:10.26165/JUELICH-DATA/XQT0WN |
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Distributor: |
Jülich DATA |
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Date of Distribution: |
2026-07-09 |
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Version: |
1 |
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Bibliographic Citation: |
Kochs, Johannes F.; Römer, Armin J.; Schatz, Michael; Streun, Matthias; Eichel, Rüdiger-A.; Köcher, Simone S.; Granwehr, Josef, 2026, "Replication Data for: Optimally controlled nuclear magnetic resonance (NMR) in electrochemistry: Larmor versus nutation frequency selective spin excitation for locally selective NMR experiments", https://doi.org/10.26165/JUELICH-DATA/XQT0WN, Jülich DATA, V1 |
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Citation |
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Title: |
Replication Data for: Optimally controlled nuclear magnetic resonance (NMR) in electrochemistry: Larmor versus nutation frequency selective spin excitation for locally selective NMR experiments |
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Identification Number: |
doi:10.26165/JUELICH-DATA/XQT0WN |
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Authoring Entity: |
Kochs, Johannes F. (IET-1 Forschungszentrum Jülich GmbH, ITMC RWTH Aachen University) |
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Römer, Armin J. (IET-1 Forschungszentrum Jülich GmbH, ITMC RWTH Aachen University) |
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Schatz, Michael (IET-1 Forschungszentrum Jülich GmbH) |
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Streun, Matthias (ITE Forschungszentrum Jülich GmbH) |
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Eichel, Rüdiger-A. (IET-1 Forschungszentrum Jülich GmbH, IPC RWTH Aachen University, Faculty of Mechanical Engineering RWTH Aachen University) |
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Köcher, Simone S. (IET-1 Forschungszentrum Jülich GmbH, Fritz Haber Institute of the Max Planck Society) |
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Granwehr, Josef (IET-1 Forschungszentrum Jülich GmbH, ITMC RWTH Aachen University) |
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Other identifications and acknowledgements: |
Kochs, Johannes F. |
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Other identifications and acknowledgements: |
Römer, Armin J. |
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Other identifications and acknowledgements: |
Streun, Matthias |
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Other identifications and acknowledgements: |
Schatz, Michael |
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Other identifications and acknowledgements: |
Jovanovic, Sven |
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Other identifications and acknowledgements: |
Eichel, Rüdiger-A. |
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Other identifications and acknowledgements: |
Köcher, Simone S. |
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Other identifications and acknowledgements: |
Granwehr, Josef |
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Software used in Production: |
TopSpin |
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Software used in Production: |
MestReNova |
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Software used in Production: |
Python (exp. evaluation) |
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Software used in Production: |
Python (pulse opt.) |
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Software used in Production: |
Spyder |
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Software used in Production: |
nmrglue |
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Software used in Production: |
numpy |
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Software used in Production: |
scipy |
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Software used in Production: |
JuMPO |
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Software used in Production: |
CST Studio Suite |
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Grant Number: |
390919832 |
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Grant Number: |
03HY122C |
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Distributor: |
Jülich DATA |
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Access Authority: |
Köcher, Simone Swantje |
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Access Authority: |
Kochs, Johannes Florian |
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Access Authority: |
Römer, Armin Johannes |
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Depositor: |
Römer, Armin |
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Date of Deposit: |
2025-11-14 |
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Study Scope |
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Keywords: |
Chemistry, Engineering, Physics |
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Abstract: |
A workflow combining finite element method (FEM) predictions with quantum optimal control (QOC) was used to tailor custom NMR pulses that exploit specific magnetic field distortions for selective excitation of specific sample regions affected by eddy currents in metallic components. The desired selectivity was achieved using pattern pulses optimized for either a particular B<sub>1</sub> or Larmor frequency ν<sub>0</sub>. Experimental validation was performed on a heterogeneous phantom consisting of two cavities filled with two spectroscopically distinguishable liquids, one between copper disks to mimic an electrochemical cell and one between polymer disks as a reference. This dataset contains the spectroscopic raw data to reproduce all NMR spectra in the publication. Furthermore, the 3D FEM simulations of the magnetic field B<sub>1</sub>, the corresponding histograms, and the setup used in the simulations are provided. Additionally, all custom pulse sequences are given, which were optimized based on FEM simulations. <br> <br> Description of folder contents in tree view: <br> <ul> <li><b>NMR_Data:</b> The spectroscopic raw data is stored in .rar archives for each individual experiment.</li> <ul> <li>'B_0-sel' refers to experiments discussed in Section 3.1. The subfolders 'Exc_1_ms', 'Supp_1_ms' and 'Supp_2_ms' also refer to data in Figure 2, S27 and 3, as well as Table S1, S2 and S3, respectively. The individual experiments in a measurement series are structured by the resonance frequency offset they were applied to. 'B_0-sel' also includes the subfolder E-BURP_comp which refers to data in Figure S28. The individual experiments are structured after the type of pulse used in them.</li> <li>'B_1-sel' refers to experiments discussed in Section 3.2. The subfolder 'Rep_3' also refers to data in Figure 5 as well as Table 2. The subfolder 'Perf_depen' also refers to data in Figure S21-S26. The data in 'Rep_1', 'Rep_2' and 'Rep_3' is used to form average values as well as standard deviations which are only discussed in the main text. The individual experiments in a measurement series are structured by the respective adapted relative magnetic field increase (Gamma_B<sub>1</sub>) in the corresponding QOC pulse file.</li> <li>'Exp_nut_spectrum' refers to an experiment discussed in Section 3.2. It also refers to data in Figure 4 and S20.</li> <li>'Phase-enc_CSI' refers to an experiment discussed in Section 2.2. It also refers to data in Figure 1.</li> </ul> <br> <br> <li><b>FEM_sim:</b> The raw data of the 3D FEM simulations (.txt) and the corresponding Histogram data (.hist) is stored in .rar archives. <ul> <li>'H2O_bot_cav_mix' and 'n-d_top_cav_mix' refer to data in Figure 4.</li> <li>'FEM_model_setup' is the .cst input file required to reproduce the setup used for FEM simulations. This setup is illustrated in Figure S19.</li> </ul> </li> <br> <br> <li><b>QOC_pulse_files:</b> The pulse sequences used in NMR experiments are stored in .txt files and are readable by the NMR software TopSpin. They are structured analogously to their corresponding experiment raw data.</li> <ul> <li>The files for B<sub>0</sub>-selectivity are named in the following scheme 'pattern_pulse_vertband_<em>total bandwidth</em>_<em>excitation/suppression</em>_<em>selective bandwidth</em>_<em>pulse duration</em>_<em>nutation frequency</em>_<em>optimization date</em>'.</li> <li>The files for B<sub>1</sub>-selectivity are named in the following scheme 'pattern_pulse_horzband_<em>Gamma_B_1</em>_<em>pulse duration</em>_<em>nutation frequency</em>_<em>optimization_date</em>'. The same respective file was used in each experiment repetition.</li> </ul> </ul> <br> This description can also be found in the README file. The README file also contains explanations for the abbreviated filenames. <br> <br> |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Identification Number: |
10.5194/mr-2026-7 |
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Bibliographic Citation: |
Kochs, J. F., Römer, A. J., Schatz, M., Streun, M., Jovanovic, S., Eichel, R.-A., Köcher, S. S., and Granwehr, J.: Optimally controlled nuclear magnetic resonance (NMR) in electrochemistry: Larmor versus nutation frequency selective spin excitation for locally selective NMR experiments, Magn. Reson. Discuss. [preprint], https://doi.org/10.5194/mr-2026-7, in review, 2026. |
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