HQS Spectrum Tools

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.

Fastest NMR Spectrum Solver

“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

Linux only

Please note that HQS Spectrum Tools is currently only supported on Linux.

Installation hint

Please note the additional installation instructions for MKL libraries.

Documentation

Currently HQS Spectrum Tools focuses on NMR spectroscopy only. Other spectroscopy methods will be added in the future. To distinguish the tools for different spectroscopy methods you find the functionalities related to NMR spectroscopy in the package HQS NMR Tool. The detailed documentation of the HQS NMR Tool can be found here.

Open-source software components

OSS components delivered with HQS Spectrum Tools

OSS components installed by the user

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Additional dependency license files