HQS Spectrum Tools

Calculate NMR Spectra

HQStage Module

Simulation

Nuclear magnetic resonance (NMR) spectroscopy is a key analytical tool in chemistry and related disciplines. Its broad application not only facilitates the identification of molecules, but also provides intricate details about their structure, dynamics, and chemical environment.
The ability to compare an experimental NMR spectrum with theoretical predictions for various compounds is crucial for the accurate identification and characterization of chemical entities.

Given the NMR parameters of a molecule, HQS Spectrum Tools provides a set of solvers to calculate the NMR spectrum. These specialized solvers are designed to predict spectra with remarkable accuracy, even for complex, large molecules.

Features

  • Innovative Solvers: Our specialized solvers allow for fast calculations with high accuracy

  • calculation via time evolution and fourier transformation

  • direct calculation in frequency space using a resolvent approach

  • automatic non-uniform frequency discretization for increased resolution

  • Large Systems: use symmetries, conservation laws and clusterization to even solve large molecules

  • Customizable Broadening: Allows customization of broadening parameters to mimic real-world experimental conditions, enhancing the reliability of results.

“One of the fastest Hilbert-space NMR simulation tools I have ever seen, with a remarkably efficient frequency-domain implementation.”

- Ilya Kuprov, Professor of Physics, University of Southampton

Use-Case

HQS Spectrum Tools enables chemists to calculate NMR spectra with high accuracy. The ability to accurately predict NMR spectra is a major advantage in the identification of chemical compounds by NMR.

The simulation of spin systems, and thus NMR, is a natural use case for quantum computing. For quantum computing researchers, HQS Spectrum Tools are an important tool for verifying and benchmarking their computations on quantum hardware.

Our specialized solvers facilitate rapid and highly accurate predictions of NMR spectra, even allowing for large molecular sizes.

Theoretical Background

Empfohlen
The impact of noise on the simulation of NMR spectroscopy on NISQ devices
The impact of noise on the simulation of NMR spectroscopy on NISQ devices

Authors: Andisheh Khedri, Pascal Stadler, Kirsten Bark, Matteo Lodi, Rolando Reiner, Nicolas Vogt, Michael Marthaler, Juha Leppäkangas

We present the simulation of nuclear magnetic resonance (NMR) spectroscopy of small organic molecules with two promising quantum computing platforms, namely IBM's quantum processors based on superconducting qubits and IonQ's Aria trapped ion quantum computer addressed via Amazon Bracket. We analyze the impact of noise on the obtained NMR spectra, and we formulate an effective decoherence rate that quantifies the threshold noise that our proposed algorithm can tolerate. Furthermore we showcase how our noise analysis allows us to improve the spectra. Our investigations pave the way to better employ such application-driven quantum tasks on current noisy quantum devices.

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