HQS launches HQSpectrum — full release of its NMR spectrum prediction and analysis software
HQS Quantum Simulations introduces HQSpectrum, the first full version of its software for predicting and analyzing Nuclear Magnetic Resonance (NMR) spectra, designed to reduce manual effort in NMR analysis and to improve traceability. Users can preprocess experimental spectra, compare them against computed spectra, adjust results interactively, and export documentation-ready reports.
NMR (nuclear magnetic resonance) spectroscopy is widely used to identify chemical compounds, for example in pharmaceutical research, chemical manufacturing, and academic labs. Interpreting NMR spectra is often time-consuming and demands expert knowledge. HQSpectrum streamlines this workflow by comparing measured spectra with theoretically predicted spectra predicted using quantum mechanical simulation methods.
“At HQS, we focus on turning advanced quantum mechanics into tools that create immediate value in industry,” said Dr Iris Schwenk, COO and co-founder of HQS Quantum Simulations. “The fact that our advanced quantum simulation tools are now available as a user-friendly product is an important milestone for our team. We developed HQSpectrum to be practical, transparent and user-friendly. It offers a unique solution, particularly for analyzing benchtop NMR spectra.”
What makes HQSpectrum stand out
HQSpectrum targets researchers and analytical teams in chemistry, pharma, life sciences, and materials science by providing a structure-to-spectrum workflow: starting from a molecular structure, it predicts NMR parameters and spectra to connect structural hypotheses directly with measured signals. Built on ab initio simulations and conformer sampling, HQSpectrum delivers robust chemical shifts and coupling constants with a balance of accuracy and practical runtime.
Key differentiators include:
End-to-end workflow: experimental data upload → spectrum cleaning (e.g., solvent removal) → comparison → exportable reports
Theoretical predictions with a physics-based foundation: reliable NMR parameters grounded in DFT/ab initio calculations and conformer sampling
Not limited to existing databases: use precomputed references or generate predictions for arbitrary structures via HQS’s scalable prediction pipeline
Full frequency-range support, including low-field/benchtop scenarios
Explainable, interactive analysis: automatic/semi-automatic/manual adjustment options, nuclei-to-peak insights, and multiple comparison metrics
Roadmap
HQSpectrum is developed within the EIC Transition project HQS NextNMR (“Next-Gen NMR Prediction and Analysis: A Cutting-Edge Tool for High-Precision Structure Identification”), supported by the European Innovation Council (EIC). Within this program, HQS will expand HQSpectrums capabilities especially in the direction of analyzing mixtures.
At launch, HQSpectrum provides a ¹H NMR analysis workflow. A key development focus for the coming months is mixture analysis (“mixtures” functionality) to support more complex samples and to pave the way toward future applications in biological mixtures (e.g., blood or urine). Further planned expansions include automated structure elucidation, advanced fitting (QMSA), qNMR and mixture decomposition.
HQSpectrum
https://hqspectrum.cloud.quantumsimulations.de/
Free Trial available
Press contact
Dr. Michael Marthaler, CEO & Co-Founder
E-Mail: press@quantumsimulations.de
Product inquiries / demos
Florian Wullschläger, HQSpectrum Product Manager
E-Mail: hqspectrum@quantumsimulations.de
About HQS Quantum Simulations
HQS Quantum Simulations develops production-ready software that turns quantum physics into practical tools for spectroscopy. From spectra and spin models to clear, traceable decisions, HQS helps analytical and R&D teams in life sciences, chemistry, and pharma work with greater accuracy, speed, and interpretability. Founded and headquartered in Karlsruhe, Germany, HQS delivers applications for NMR analysis including HQSpectrum and HQStage, and is expanding high-precision prediction and analysis to additional spectroscopy methods such as UV/Vis and IR, as well as relaxometry and related techniques.
HQSpectrum simplifies NMR analysis and offers an efficient workflow. Register and test the Trial Version of HQSpectrum or get the full version with a 10% discount before 15 March.
