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

    1. SMILES strings

    2. 2D/3D structures

  • direct nuclei to peak assignment

  • full frequency range

    1. 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.