A digital twin for parallel NMR spectroscopy

Abstract One approach to increasing NMR measurement sample throughput is to implement multiple, independent NMR detection sites. However, the presence of radio frequency interference poses a significant challenge in multi-detector NMR systems, particularly in unshielded coil arrays lacking sufficient electrical isolation. This issue can lead to unwanted coupling of inductive coils, resulting in excitation pulse interference and signal transfer among multiple detection sites. To address this problem, we propose a theoretical framework that combines electromagnetic simulation with spin-dynamic calculations. This framework enables the evaluation of coil coupling effects, the design of parallel pulse sequences to mitigate inter-channel coupling, and the separation of composite Free Induction Decays (FIDs) obtained from multiple detectors. These results provide valuable insights for the design of parallel NMR hardware and for exploring the limits of parallelization capacity within a fixed magnet system.