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.
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.