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Scaling of Heteronuclear Coupling by Optimal Tracking (SHOT)

G. Zhang, F. Schilling, S. J.  Glaser, C. Hilty,   "Reaction Monitoring using Hyperpolarized NMR with Scaling of Heteronuclear Coupling by Optimal   Tracking“. (in preparation)

See also:

F. Schilling, S. J. Glaser, "Tailored Real-Time Scaling of Heteronuclear Couplings", {\it J. Magn. Reson.} 223, 207-218  (2012).

and

G. Zhang, F. Schilling, S. J. Glaser, C. Hilty, "Chemical Shift Correlations from Hyperpolarized NMR using a single SHOT", {\it Analytical Chemistry} 85, 2875-2881 (2013), DOI: 10.1021/ac303313s.

A compressed file containing folders with the individual pulses described below discussed in the paper can be downloaded here.

Chemical Shift Correlation from Hyperpolarized NMR using a single SHOT
All pulses are optimized for heteronuclear J-scaling assuming a coupling constant of Jopt=160 Hz.The maximum RF amplitude (γ/(2π))B1,max must be calibrated to the value specified with the pulse. The duration of data acquisition and SHOT pulse must be equal, and digitization points of the pulse are integer multiples i of the number of acquisition points i · Ndig. Even though a SHOT pulse is initially calculated for a specific set of parameters, the maximum RF field B1, max, the bandwidth BW, the acquisition time T, and the optimized scalar coupling constant Jopt can be rescaled according to the relation B1,maxBW ∝ Jopt ∝ T^(−1). Each pulse is given in Bruker file format, indicated by the file suffix “.txt” (first column: pulse amplitude in % of B1,max; second column: pulse phase in degrees).The .zip file includes the following pulses:

SHOT_linear_2500Hz.txt
(see Figure 1 a,d for the shape, Figure 2 a,b for the profile, and Figure 5 for robustness)
(γ /(2π ))B1, max = 1.64 kHz
BW = 2500 Hz
Ndig=1280
T=256 ms  

SHOT_zigzag_2500Hz.txt
(γ /(2π ))B1,max = 1.96 kHz
BW = 2500 Hz
Ndig=1280
T=256 ms

SHOT_linear_15kHz.txt
(γ /(2π ))B1,max = 3.51 kHz
BW = 15000 Hz
Ndig=10240
T=256 ms  

Upscale_SHOT_4kHz.txt
(γ /(2π ))B1,max = 2.104 kHz
BW = 4000 Hz
Ndig=2560
T=256 ms  

DROPS (discrete representation of operators for spin systems)

The Mathematica package DROPS_1.0.zip (Ariane Garon) can be downloaded here.

BUSS Decoupling Sequence

F. Schilling, L. R. Warner, N. I. Gershenzon, T. E. Skinner, Michael Sattler and Steffen J. Glaser, "Next-Generation Heteronuclear Decoupling for High-Field Biomolecular NMR Spectroscopy", Angew. Chem. Int. Ed. 2014, 53, 1-6, DOI: 10.1002/anie.201400178.

The file "BUSS.txt" containing the pulse shape in Bruker format can be downloaded here.

Optimized broadband universal rotations (UR) 90° and 180° pulses

K. Kobzar, S. Ehni, T. E. Skinner, S. J. Glaser, B. Luy, "Exploring the Limits of Broadband 90° and 180° Universal Rotation Pulses", J. Magn. Reson. 225, 142-160 (2012).

A compressed file containing folders with the individual pulses discussed in the paper can be downloaded here. 

All pulses have a nominal rf amplitude of 10 kHz and consist of sub pulses with a duration of 0.5 micro seconds. (Of course all pulses scale linearly with respect to B1 amplitude, bandwidth and inverse pulse length. For example doubling the B1 amplitude and reducing the pulse duration to half its original duration results in a pulse with twice the original bandwidth if coupling effects can be neglected during the duration of the pulse.) The file name of each individual pulse contains a number that indicates the number of sub pulses with constant amplitudes and phases. For example, the file name "pulse200.bruker" indicates that the pulse is given as a Bruker-type shape file consisting of 200 sub pulses. Hence, the duration of this pulse is 100 micro seconds (= 200 * 0.5 micro seconds). In the standard Bruker format, each sub pulse is specified in a separet line in terms of its relative amplitude (in % of the nominal B1 amplitude of 10 kHz) and the pulse phase (in degrees).The corresponding files without the extension ".bruker" specifiy each sub pulse in terms of its x amplitude (in units of Hz), y amplitude (in units of Hz) and its duration (in units of seconds), which for all pulses in this paper was fixed to 5E-7 seconds=0.5 micro seconds). The quality factor "te" (short for "transfer efficiency") is also indicated in the comments section at the top of each file (but not in the files with the extension ".bruker").

The 90°y and 180°y UR pulses optimized for bandwidths between 10 kHz and 50 kHz and negligible B1 inhomogeneity (c.f. Table 1) are collected in the following folders:

UR90plus_noB1_BW10-50kHz contains 90°y UR pulses with a global phase factor of +1 (corresponding to the quality factors shown in Fig. 4 a). Each sub folder corresponds to a different bandwidth indicated by the name of the folder. For example, the sub folder "exc40kHzNoB1_final" contains pulses optimized for a bandwidth of 40 kHz,

UR90minus_noB1_BW10-50kHz contains 90°y UR pulses with a global phase factor of -1 (corresponding to the quality factors shown in Fig. 4 b),

UR180_noB1_BW10-50kHz contains 180°y UR pulses (corresponding to the quality factors shown in Fig. 4 c).  

The 90y° and 180y° UR pulses optimized for ranges of B1 inhomogeneity of up to +/-40% with a fixed bandwidth of 20 kHz (c.f. Table 4) are collected in the following folders:

UR90plus_BW20_0-40pmB1 contains 90°y UR pulses with a global phase factor of +1 (corresponding to the quality factors shown in Fig. 10 a). Each sub folder corresponds to a different range of B1 inhomogeneity indicated by the name of the folder. For example, the sub folder "exc20kHz30B1_final" contains pulses optimized for a scaling of the B1 amplitude of +/- 30%,

UR90minus_BW20_0-40pmB1 contains 90°y UR pulses with a global phase factor of -1 (corresponding to the quality factors shown in Fig. 10 b),

reEvaluiert_korrektBeschnitteneAmpl_UR180_BW20_0-40pmB1 contains 180°y UR pulses (corresponding to the quality factors shown in Fig. 10 c).  

In addition to universal rotation (UR) pulses, in the paper also point-to-point (PP) pulses are discussed in the context of the construction principle introduced in the paper B. Luy, K. Kobzar, T. E. Skinner, N. Khaneja, S. J. Glaser, "Construction of Universal Rotations from Point to Point Transformations", J. Magn. Reson. 176, 179-186 (2005). The 45°x and 135°x PP pulsed summarized in Table 2 are collected in the following folders:

PP45_BW10-50_noB1 contains 45°x PP pulses (corresponding to the quality factors shown in Fig. 7 a),

PP135_BW10-50_noB1 contains 135°x PP pulses (corresponding to the quality factors shown in Fig. 7 b).

Optimal control pulse sequences for homonuclear three-spin systems

J. L. Neves, B. Heitmann, T. O. Reiss, H. H. R. Schor, N. Khaneja, S. J. Glaser, "Exploring the Limits of Polarization Transfer Efficiency in Homonuclear Three Spin Systems", J. Magn. Reson. 181, 126-134 (2006).

Theoretical control amplitudes shown in Fig. 1 for the idealized setting described in the paper (c.f. Eqs. 6 and 7) for polarization transfer I1z to I2z. For the isotropic coupling constants J12=1Hz and J13= J23= - 2.4 Hz the optimized local control amplitudes u1x(t), u1y(t), u2x(t), u2y(t), u3x(t), and u3y(t) are given (in Matlab format) for a total transfer time of 0.32 s. The pulse sequence is digitized in 200 time steps of duration 0.016 s. The control amplitudes are given in units of Hz.

Optimized practical phase-modulated pulse shapes (in Bruker format) with a constant rf amplitude of 10.125 kHz and durations of 19.9 ms (c.f. Fig. 7A), 26.7 ms, 28.4 ms, 39.8 ms, and 56.8 ms optimized for offset variations of +/- 170 Hz around the offsets of 13C spins of alanine at a 13C transmitter frequency of 62.5 MHz. The corresponding simulated and experimental polarization transfer amplitudes from C_beta to C' are represented in Fig. 6 by solid and open circles, respectively. (It should be noted that all pulse phases phi have been replaced by (360 - phi) in order to be consistent with Bruker conventions). The time increment is 30 micro seconds.

Disclaimer

The pulse sequences/pulse shapes provided in Bruker format on this site were tested on Bruker AVANCE spectrometers at the Bavarian NMR Center, Munich. However, the sequences are made available without any expressed warranty. We are not liable for any potential damage that might me caused in connection with the pulse programs.