HQSpectrum
Accurate, reliable and explainable NMR spectra prediction
A new level of spectra analysis
How we do it
HQSpectrum streamlines NMR-based structure verification by combining high-quality, physics-based reference data with an efficient, explainable comparison workflow. We generate NMR parameters using ab initio DFT simulations with conformer sampling and use them to build and expand a robust parameter database, enabling fast prediction of chemical shifts and coupling constants for arbitrary molecules—without being limited to existing public databases.
Upload experimental spectra in common formats, automatically clean them (e.g., solvent, reference, impurity peaks), and align predicted and experimental signals through interactive or (semi-)automatic shift adjustment. Multiple comparison metrics (e.g., maximum shift deviation, correlation) and report generation produce a clean, shareable summary that guides confident structure decisions.
Features
Flexible molecule input:
SMILES, 2D/3D import, drawing
Experimental spectrum support:
JCAMP-DX/JDX & Bruker import
clean-up (solvent/reference/impurities)
Full frequency range available:
Benchtop machine ready
Assignment & alignment:
nuclei-to-peak assignment
interactive / (semi-)automatic shift adjustment
Verification metrics
Transparent, explainable predictions:
not limited to existing databases
PDF report creation and sharing
News and Updates
Now available with multiple options from free trial to unlimited feature access!
Planned features:
QMSA
mixture analysis
Structure elucidation
Get in touch with us, to receive important updates and release notes.
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.