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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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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Description	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 ₁ or Larmor frequency ν ₀. 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 ₁, 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. Description of folder contents in tree view: NMR_Data: The spectroscopic raw data is stored in .rar archives for each individual experiment. '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. '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_B₁) in the corresponding QOC pulse file. 'Exp_nut_spectrum' refers to an experiment discussed in Section 3.2. It also refers to data in Figure 4 and S20. 'Phase-enc_CSI' refers to an experiment discussed in Section 2.2. It also refers to data in Figure 1. FEM_sim: The raw data of the 3D FEM simulations (.txt) and the corresponding Histogram data (.hist) is stored in .rar archives. 'H2O_bot_cav_mix' and 'n-d_top_cav_mix' refer to data in Figure 4. 'FEM_model_setup' is the .cst input file required to reproduce the setup used for FEM simulations. This setup is illustrated in Figure S19. QOC_pulse_files: 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. The files for B₀-selectivity are named in the following scheme 'pattern_pulse_vertband_total bandwidth_excitation/suppression_selective bandwidth_pulse duration_nutation frequency_optimization date'. The files for B₁-selectivity are named in the following scheme 'pattern_pulse_horzband_Gamma_B_1_pulse duration_nutation frequency_optimization_date'. The same respective file was used in each experiment repetition. This description can also be found in the README file. The README file also contains explanations for the abbreviated filenames. (2026-03-25)
Subject	Chemistry; Engineering; Physics
Related Publication	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. doi: 10.5194/mr-2026-7
Institute	ZEA-2; IET-1

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Citation Metadata

Dataset Persistent ID	doi:10.26165/JUELICH-DATA/XQT0WN
Publication Date	2026-07-09
Title	Replication Data for: Optimally controlled nuclear magnetic resonance (NMR) in electrochemistry: Larmor versus nutation frequency selective spin excitation for locally selective NMR experiments
Author	Kochs, Johannes F. (IET-1 Forschungszentrum Jülich GmbH, ITMC RWTH Aachen University) - ORCID: 0009-0001-9092-8229 Römer, Armin J. (IET-1 Forschungszentrum Jülich GmbH, ITMC RWTH Aachen University) - ORCID: 0009-0001-8498-8452 Schatz, Michael (IET-1 Forschungszentrum Jülich GmbH) - ORCID: 0000-0002-5287-8769 Streun, Matthias (ITE Forschungszentrum Jülich GmbH) - ORCID: 0000-0003-2267-4893 Eichel, Rüdiger-A. (IET-1 Forschungszentrum Jülich GmbH, IPC RWTH Aachen University, Faculty of Mechanical Engineering RWTH Aachen University) - ORCID: 0000-0002-0013-6325 Köcher, Simone S. (IET-1 Forschungszentrum Jülich GmbH, Fritz Haber Institute of the Max Planck Society) - ORCID: 0000-0001-9501-1703 Granwehr, Josef (IET-1 Forschungszentrum Jülich GmbH, ITMC RWTH Aachen University) - ORCID: 0000-0002-9307-1101
Contact	Use email button above to contact. Köcher, Simone Swantje (IET-1 Forschungszentrum Jülich GmbH, Fritz Haber Institute of the Max Planck Society) Kochs, Johannes Florian (IET-1 Forschungszentrum Jülich GmbH, ITMC RWTH Aachen University) Römer, Armin Johannes (IET-1 Forschungszentrum Jülich GmbH, ITMC RWTH Aachen University)
Description	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 ₁ or Larmor frequency ν ₀. 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 ₁, 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. Description of folder contents in tree view: NMR_Data: The spectroscopic raw data is stored in .rar archives for each individual experiment. '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. '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_B₁) in the corresponding QOC pulse file. 'Exp_nut_spectrum' refers to an experiment discussed in Section 3.2. It also refers to data in Figure 4 and S20. 'Phase-enc_CSI' refers to an experiment discussed in Section 2.2. It also refers to data in Figure 1. FEM_sim: The raw data of the 3D FEM simulations (.txt) and the corresponding Histogram data (.hist) is stored in .rar archives. 'H2O_bot_cav_mix' and 'n-d_top_cav_mix' refer to data in Figure 4. 'FEM_model_setup' is the .cst input file required to reproduce the setup used for FEM simulations. This setup is illustrated in Figure S19. QOC_pulse_files: 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. The files for B₀-selectivity are named in the following scheme 'pattern_pulse_vertband_total bandwidth_excitation/suppression_selective bandwidth_pulse duration_nutation frequency_optimization date'. The files for B₁-selectivity are named in the following scheme 'pattern_pulse_horzband_Gamma_B_1_pulse duration_nutation frequency_optimization_date'. The same respective file was used in each experiment repetition. This description can also be found in the README file. The README file also contains explanations for the abbreviated filenames. (2026-03-25)
Subject	Chemistry; Engineering; Physics
Related Publication	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. doi: 10.5194/mr-2026-7 https://doi.org/10.5194/mr-2026-7
Contributor	Data Collector : Kochs, Johannes F. Data Collector : Römer, Armin J. Data Collector : Streun, Matthias Supervisor : Schatz, Michael Supervisor : Jovanovic, Sven Supervisor : Eichel, Rüdiger-A. Supervisor : Köcher, Simone S. Project Leader : Granwehr, Josef
Grant Information	DFG: 390919832 BMFTR: 03HY122C
Depositor	Römer, Armin
Deposit Date	2025-11-14
Software	TopSpin, Version: 3.6.1 MestReNova, Version: 12.0.1 Python (exp. evaluation), Version: 3.9.13 Python (pulse opt.), Version: 3.10.14 Spyder, Version: 5.3.3 nmrglue, Version: 0.11 numpy, Version: 1.25.0 scipy, Version: 1.13.1 JuMPO, Version: unpublished CST Studio Suite, Version: 2025

FZJ Metadata

Institute	ZEA-2; IET-1
PoF IV topic	Power-based Fuels and Chemicals (POF4-1232)

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