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J Magn Reson. 2017 Aug;281:94-103. doi: 10.1016/j.jmr.2017.05.011. Epub 2017 May 25.

Rapid convergence of optimal control in NMR using numerically-constructed toggling frames.

Author information

1
Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA, USA. Electronic address: paul_coote@hms.harvard.edu.
2
Bruker Biospin, Billerica, MA, USA.
3
Dana Farber Cancer Institute, Boston, MA, USA.
4
Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA, USA.
5
Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA, USA; Dana Farber Cancer Institute, Boston, MA, USA. Electronic address: hari_arthanari@hms.harvard.edu.

Abstract

We present a numerical method for rapidly solving the Bloch equation for an arbitrary time-varying spin-1/2 Hamiltonian. The method relies on fast, vectorized computations such as summation and quaternion multiplication, rather than slow computations such as matrix exponentiation. A toggling frame is constructed in which the Hamiltonian is time-invariant, and therefore has a simple analytical solution. The key insight is that constructing this frame is faster than solving the system dynamics in the original frame. Rapidly solving the Bloch equations for an arbitrary Hamiltonian is particularly useful in the context of NMR optimal control. Optimal control theory can be used to design pulse shapes for a range of tasks in NMR spectroscopy. However, it requires multiple simulations of the Bloch equations at each stage of the algorithm, and for each relevant set of parameters (e.g. chemical shift frequencies). This is typically time consuming. We demonstrate that by working in an appropriate toggling frame, optimal control pulses can be generated much faster. We present a new alternative to the well-known GRAPE algorithm to continuously update the toggling-frame as the optimal pulse is generated, and demonstrate that this approach is extremely fast. The use and benefit of rapid optimal pulse generation is demonstrated for 19F fragment screening experiments.

KEYWORDS:

Fluorine; Fragment screening; GRAPE; NMR; Optimal control; Shaped pulse; Toggling frame

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