HQS Spectrum Tools

The HQS Spectrum Tools are a set of softwares specifically made to help with spectroscopic measurements.

The main packages are aiming at NMR and UV-Vis spectroscopy:

• HQS NMR (Documentation): 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.
• HQS UV-Vis (Documentation): ultraviolet and visible (UV/Vis) spectroscopy is an indispensible analytical tool in chemistry due to being affordable, sensitive and easily applicable. HQS UV Vis allows computing the spectra with proper line shapes via quantum chemistry. Spectra are parametrized via a handful of physically meaningful parameters. This opens a possibility to fit experimental spectra and identify the nature of electronic and vibronic transitions.