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.