Data repository for "Large circuit execution for NMR spectroscopy simulation on NISQ quantum hardware"

With the latest advances in quantum computing technology, we are gradually moving from thenoisy intermediate-scale quantum (NISQ) era characterized by hardware limited in the numberof qubits and plagued with quantum noise, to the age of quantum utility where both the newesthardware and software methods allow for tackling problems which have been deemed difficult orintractable with conventional classical methods. One of these difficult problems is the simulationof one-dimensional (1D) nuclear magnetic resonance (NMR) spectra, a major tool to learn aboutthe structure of molecules, helping the design of new materials or drugs. Using advanced errormitigation and error suppression techniques from Q-CTRL together with the latest commerciallyavailable superconducting-qubit quantum computer from IBM and trapped-ion quantum computerfrom IonQ, we present the quantum Hamiltonian simulation of liquid-state 1D NMR spectra in thehigh-field regime for spin systems up to 34 spins. Our pipeline has a major impact on the ability toexecute deep quantum circuits with the reduction of quantum noise, improving mean square errorby a factor of 22. It allows for the execution of deep quantum circuits and obtaining salient featuresof the 1D NMR spectra for both 16-spin and 22-spin systems, as well as a 34-spin system, whichlies beyond the regime where unrestricted full Liouvillespace simulations are practical (32 spins, theLiouville limit). Our work is a step toward near-term quantum utility in NMR spectroscopy. The presented datasets are all the data needed to replicate the spectra from "Large circuit execution for NMR spectroscopy simulation on NISQ quantum hardware".