Introduction
With HQS NMR you can calculate and analyze NMR spectra for molecules or other spin systems.
HQS NMR offers different solvers to obtain NMR spectra.
The tool is a Python-based library with a cloud frontend
and python API
and uses RUST and C++ components for performance critical calculations.
If you are interested in the theory behind NMR or the math of how to calculate NMR spectra, take a look at the sections NMR and Math.
Getting started
If you want to get started right away, you can use the cloud service by visiting the HQSpectrum
page on the HQStage website or interface the HQS NMR package directly via Python. To use the python API
follow the installation steps outlined here and check out the examples, which will give you a quick introduction to the package. You can find information on how to download and run the examples in the basic usage section.