DOI: 10.5061/dryad.g4f4qrfwf
title: Data from: Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers

description: The ability to measure NMR spectra with a large sample volume is crucial
 for concentration limited biological samples in order to attain adequate
 signal-to-noise (S/N) ratio. The possibility to measure with a 5 mm
 cryoprobe is currently absent at the 1.2 GHz NMR instruments due to the
 exceedingly high radio frequency power demands, which is four times
 compared to a 600 MHz instruments. Here, we overcome the high power
 demands by designing optimal control (OC) pulses with up to 20 times lower
 power requirements than currently necessary at a 1.2 GHz spectrometer. We
 show that multidimensional biomolecular NMR experiments constructed using
 these OC pulses can bestow improvement in the S/N ratio of up to 26%. With
 the expected power limitations of a 5 mm cryoprobe, we observe an
 enhancement in the S/N ratio of more than 240% using our OC sequences.
 This motivates the development of a cryoprobe with a larger volume than
 the current 3 mm cryoprobes. 
description: 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