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| Hauptseite > Publikationsdatenbank > JuMPO: A Quantum-Optimal-Control Library for Advanced operando NMR Experiments |
| Hauptseite > Publikationsdatenbank > JuMPO: A Quantum-Optimal-Control Library for Advanced operando NMR Experiments |
| Poster (After Call) | FZJ-2024-07482 |
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2024
Abstract: Spectro-electrochemical operando nuclear magnetic resonance (NMR) experiments are faced with numerous challenges stemming for example from shielding effects and susceptibility gradients in samples, leading to inhomogeneous B0 and B1 fields. Magnetic feedback caused by eddy currents in conductors can also obstruct precise measurements. To facilitate the advance of optimally controlled NMR in electrochemistry and material science, we present the quantum optimal control package JuMPO (Jülich Magnetic Pulse Optimization), which is currently under development and aims to provide a user-friendly optimal control framework in which these challenges can be addressed.Basic features include the optimization of robust broadband pulses and the option to use custom dissipators. Additionally, penalties can be chosen to guide pulse optimizations towards experimentally implementable shapes. The core feature to address the aforementioned challenges in operando experiments is the possibility to use multiple non-linear transfer functions to accurately reflect complex B1 distortions for uniform excitation or inversion in highly inhomogeneous NMR setups, e.g. involving electrodes or membranes. Furthermore, straight-forward engineering of so-called pattern pulses is possible, where for each combination of resonance frequency offsets and transfer functions a separate target state can be specified. Hence, selective targeting of specific domains is enabled by encoding these domains via a suitable relationship of offsets and transfer functions, therefore, turning local B1 distortions into an exploitable feature. The transfer functions can be obtained from fitting experimental ancillary measurements or simulation results, e.g. from finite-element methods (FEM).We present an exemplary workflow of JuMPO and its interplay with the output of FEM simulations, as well as preliminary experimental validations of the package's functionality and versatility.
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