HQSpectrum
Accurate and reliable NMR spectra prediction
Improved support in NMR spectra analysis
How we do it
Our reliable and accurate parameters are calculated initially by ab initio simulations with conformer sampling. These calculations are aiming to enhance our extensive NMR parameter database which will be the base of efficient empirical prediction of both chemical shifts and coupling constants.
Features
versatile input
SMILES strings
2D/3D structures
direct nuclei to peak assignment
full frequency range
ideal for Benchtop devices
not limited to existing databases
full process explainability
experimental data upload
spectra interaction
News and Updates
showcase webinar planned for the end of the year
planned features:
solvent effects
mixture analysis
empirical prediction
Get in touch with us, to receive important updates and release notes.
You have a complicated structure elucidation or verification problem?
We can provide high-quality calculated spectra already now!
Funded by the European Union. Views and opinions expressed are however those of the author(s) only and do not necessarily reflect those of the European Union or European Innovation Council and SMEs Executive Agency (EISMEA). Neither the European Union nor the granting authority can be held responsible for them.