Optimal_control_4_NMR

This repository provides quantum optimal control pulse shapes, pulse programs and parameter files in Bruker format, based on the following publications: 1. https://www.science.org/doi/10.1126/sciadv.adj1133, 2. https://doi.org/10.1016/j.jmr.2026.108081, 2. https://doi.org/10.1016/j.jmr.2026.108030

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This data set is part of the publication Joseph, D., Griesinger, C. “Optimal control pulses for the 1.2-GHz (28.2-T) NMR spectrometers.” Sci. Adv. 2023, 9, eadj1133.

All the reported OC pulses, pulse sequence codes and the necessary parameter files to reproduce the results on a Bruker Avance Neo 1200 MHz using Topspin software is provided here.

All the pulse shapes are in the Bruker file format (see the Topspin documentation for shape pulses more information on the file structure).

Data S1. Optimal control pulse shapes reported in this work. The data file oc_waves contains the following optimal control pulse shapes. In the folder UR_shapes are the UR shapes,

The universal rotation (UR) pulse name has the following naming scheme UR_(nuclei)(nuation angle)(pulse duration)(bandwidth)(RF amplitude)_(B1 miscalibration)

1. UR_1H_180deg_700us_BW_15kHz_RFA_8kHzB1inho20per.dajo
2. UR_15N_180deg_700us_BW_6kHz_RFA_5kHzB1inho20per.dajo
3. UR_1H_180deg_540us_BW_12_6kHz_RFA_7_5kHz_B1d_15per.dajo
4. UR_15N_180deg_540us_BW_4_8kHz_RFA_5kHz_B1d_15per.dajo
5. UR_1H_90deg_650us_BW_15kHz_RFA_8kHzB1d20per.dajo
6. UR_15N_90deg_650us_BW_6kHz_RFA_5kHzB1inho20per.dajo
7. UR_1H_90deg_480us_BW_12_6kHz_RFA_7_5kHz_B1d_15per.dajo
8. UR_15N_90deg_480us_BW_4_8kHz_RFA_5kHz_B1d_15per.dajo

In the Multi_band_pulses_examples are the pulses. Explanation for file naming is provided in the paper Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers.

1. UR_180deg_UR_90deg.dajo
2. UR_180deg_UR_360deg_PP_90deg.dajo

And under Band_selective_OC_shapes are the band selective optimal control pulses. Explanation for file naming is provided in the paper Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers.

1. BSCaURBOP_180deg_1200MHz_300us_RFA_15kHzB1d20per.dajo
2. BSCOURBOP_180deg_1200MHz_300us_RFA_15kHzB1d20per.dajo
3. BSCaURBOP_90deg_1200MHz_290us_RFA_15kHzB1d20per.dajo
4. BSCOURBOP_90deg_1200MHz_290us_RFA_15kHzB1d20per.dajo
5. BSCaURBOP_180deg_1200MHz_380us_RFA_12kHzB1d15per.dajo
6. BSCOURBOP_180deg_1200MHz_380us_RFA_12kHzB1d15per.dajo
7. BSCaURBOP_90deg_1200MHz_360us_RFA_12kHzB1d15per.dajo
8. BSCOURBOP_90deg_1200MHz_360us_RFA_12kHzB1d15per.dajo
9. BSCaliURBOP_180deg_1200MHz_350us_RFA_15kHzB1d15per.dajo
10. BSCO_CaliURBOP_180deg_1200MHz_350us_RFA_15kHzB1d15per.dajo
11. BSCaliURBOP_90deg_1200MHz_330us_RFA_15kHzB1d15per.dajo
12. BSCO_CaliURBOP_90deg_1200MHz_330us_RFA_15kHzB1d15per.dajo
13. BSCaliURBOP_180deg_1200MHz_270us_RFA_15kHzB1d5per.dajo
14. BSCO_CaliURBOP_180deg_1200MHz_270us_RFA_15kHzB1d5per.dajo
15. BSCaliURBOP_90deg_1200MHz_265us_RFA_15kHzB1d5per.dajo
16. BSCO_CaliURBOP_90deg_1200MHz_265us_RFA_15kHzB1d5per.dajo

Data S2. Pulse program files (oc_pp) of the of the low power optimal control experiments. The data file oc_pp contains the following Bruker pulse programs codes files

1. oc_hsqcetf3gp.dajo
2. oc_hsqcetfpf3gpsi.dajo
3. oc_trosyetfpf3gpsi.dajo
4. oc_hncogpwg3d.dajo
5. oc_hncogpwg3d_12kHz.dajo
6. oc_trhncoetgp3d.dajo
7. oc_trhncoetgp3d_12kHz.dajo

Data S3. Topspin parameter files (for rpar) of the low power optimal control experiments. The data file oc_rapr contains the following parameter files

1. OC_HSQCETF3GP.dajo
2. OC_HSQCETFPF3GPSI.dajo
3. OC_TROSYETFP3GPSI.dajo
4. OC_HNCOGPWG3D.dajo
5. OC_TRHNCOETGP3D.dajo

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This data set is part of the publication Joseph, D., Kümmerle, R., Freytag, N., Griesinger, C. “Low-power optimal control pulse sequences enhance the sensitivity of 5 mm triple resonance cryogenic probe optimized for proton-detection at 1.2 GHz NMR instruments” 2026, 389, 108081. by D. Joseph and C. Griesinger. All reported pulse sequence codes and the necessary parameter files and additional OC pulse shapes are provided to reproduce the results on a Bruker Avance Neo 1200 MHz using the Topspin software. All pulse shapes are in the Bruker file format (see the Topspin Shape Pulse documentation for more information on the file structure).

The file contains the following Bruker pulse program code files for low power optimal control bio-NMR experiments.

1. oc_hncagpwg3d.dajo
2. oc_hncogpwg3d.dajo
3. oc_hncocagpwg3d.dajo
4. oc_hncacogpwg3d.dajo
5. oc_hncacbgpwg3d.dajo
6. oc_hncocacbgpwg3d.dajo

The file contains the following parameter files (for rpar) for the low power optimal control bio-NMR experiments.

1. OC_HNCAGPWG3D.dajo
2. OC_HNCOGPWG3D.dajo
3. OC_HNCOCAGPWG3D.dajo
4. OC_HNCACOGPWG3D.dajo
5. OC_CACBGPWG3D.dajo
6. OC_COCACBGPWG3D.dajo

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This data set is part of the publication Joseph, D., Kümmerle, R., Freytag, N., Griesinger, C. “Low-power optimal control pulse sequences enhance the sensitivity of 5 mm triple resonance cryogenic probe optimized for proton-detection at 1.2 GHz NMR instruments” 2026, 389, 108081. All the modified pulses shapes and pulse programs from the manuscript "Optimal control pulses for Bloch-Siegert shift free NMR experiments". The folder pp_for_paper contain following pulse programs

1. oc_bahd_c_can_mq2.dajo
2. oc_bashd_c_con_mq2.dajo
3. oc_nbss_trhncoetgp3d.dajo
4. obashd_hNCa.dcp.dajo

The folder waves_for_paper contain the following shapes under two_band_pulses

1. BSCaURBOP_180deg_700MHz_250us_RFA_15kHz_B1d10per.dajo
2. BSCaURBOP_180deg_850MHz_250us_RFA_15kHzB1d_20per.dajo

and under three_band_pulses

1. sym_3_band_180deg_600MHz_200us_RFA_15kHzB1d0per.dajo
2. sym_3_band_180deg_900MHz_250us_RFA_15kHz.dajo
3. sym_3_band_180deg_1200MHz_300us_RFA_15kHz_B1d5per.dajo ===============================================================================================