Berlin 2024 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 34: Emerging Topics in Chemical and Polymer Physics, New Instruments and Methods I
CPP 34.4: Vortrag
Donnerstag, 21. März 2024, 10:30–10:45, H 0106
JuMPO: A Quantum Optimal Control Library for Robust and Selective Magnetic Resonance Experiments — •Armin J. Römer1,2, Simone S. Köcher1, and Josef Granwehr1,2 — 1Forschungszentrum Jülich GmbH, IEK-9 — 2RWTH Aachen University
Quantum optimal control is a versatile, powerful method to tailor magnetic resonance experiments both in terms of robustness and selectivity. Nevertheless, the method is not routinely employed in applied science. In order to make the engineering of such experiments more accessible, we have developed a quantum optimal control package adjusted to the language and needs of magnetic resonance spectroscopists. The package, Jülich Magnetic Pulse Optimization (JuMPO), offers a handy toolbox for both robust and highly selective magnetic resonance experiments. It enables optimizing for a range of Larmor frequency offsets and B1 inhomogeneities, as well as the engineering of pattern pulses, where for each combination of offset and inhomogeneity a separate target state can be specified. Appropriate penalties can guide optimizations towards experimentally implementable pulse shapes. Furthermore, tools for chemically intuitive spin state preparation and spectrometer calibration parameters are featured. As a use case example, we present a set of robust broadband excitation and inversion pulses re-optimized with tighter robustness constraints than with previous pulse sequences. JuMPO can help to devise new, innovative experiments, which provide additional and more detailed information into complex systems, e.g. in catalysis or material science.
Keywords: Quantum Optimal Control; Magnetic Resonance; Selectivity; Robustness