NMR Analysis Platform built on Quantum Mechanics: HQSpectrum
Physics-based NMR prediction. Hardware-agnostic. Works at all spectrometer frequencies.
NMR analysis on a new level
HQSpectrum is an end-to-end NMR analysis platform that takes you from molecular structure to verified report, combining one of the fastest NMR solvers available with the precision your research demands.
Predict, simulate, and interpret NMR spectra at any frequency — from 60 MHz benchtop NMR devices to 600+ MHz high-field instruments. Powered by quantum-mechanical spin-system models, HQSpectrum delivers explainable, reproducible results for structure verification, mixture analysis, and quality control workflows.
Expert-level NMR analysis for every team member.
In-house results — without high-field instrumentation.
Physics-driven outputs your team and regulators can trust.
picture: ©CyrilMarcilhacy/AgenceOblique
HQS SUMMIT 2026
Quantum Frontiers in NMR
November 17–19, 2026, Karlsruhe, Germany
From quantum theory to NMR practice. Bringing together the minds that move the field forward.
Early Bird
Ticket
until August 31
++ HQSpectrum Deal ++
Subscribe to a paid HQSpectrum plan. And get your Summit Ticket for free.
Why NMR Analysis Breaks Down at Scale
Spectrum interpretation ties up expert resources for hours — or days.
Benchtop NMR signals overlap where standard tools fail.
Results vary between instruments, operators, and labs.
The result: valuable analytical time and budget lost to outsourcing.
Our Solution
Physics-Based NMR Software — from Low-Field to High-Field
HQSpectrum closes the gap between affordable benchtop NMR devices and the analytical depth of high-field spectroscopy. The core is a quantum-mechanical spin Hamiltonian solver that calculates correct multiplet structures and NMR parameters at any spectrometer frequency.
Explainable
Not a Black Box
Every prediction is grounded in physics: chemical shifts, J-coupling constants, and individual spin contributions are fully traceable. Results you can justify to colleagues and regulators alike.
Accurate
at All Frequencies
Reliable NMR spectrum prediction from 60 MHz to 600+ MHz. Correct multiplet structures and chemical shift prediction where conventional tools produce unresolvable peak overlap.
Reliable
Built for Automation
From molecular structure input to standardized analytical report. Automated, reproducible, and scalable for single compounds or complex mixtures — without requiring NMR expertise.
How HQSpectrum Predicts and Analyzes NMR Spectra
Predict
Verify
Adjust
Report
Automated NMR workflows for structure verification, mixture analysis, and quality control, no expert interpretation required.
Draw or Import Your Molecule
Enter a SMILES string or draw your molecule directly in the Web UI. HQSpectrum supports 2D/3D import and all common molecular input formats.
Generate NMR Parameters
Chemical shifts and J-coupling constants calculated via ab initio DFT simulations with conformer sampling — not limited to existing public databases. Enables reliable parameter prediction for arbitrary molecules.
Simulate the Spectrum
The physics-based spin Hamiltonian solver calculates the full 1D NMR spectrum at your target frequency, fast and accurately.
Correct multiplet structures resolved even at low field, where standard tools fail.
Analyze, Adjust, and Verify
Upload your experimental spectrum, align simulation and experiment, confirm your structure, and export a shareable PDF report.
Flexible Molecule Input
SMILES strings, 2D/3D import, or draw directly in the Web UI.Experimental Spectrum Support
JCAMP-DX/JDX and Bruker import. Automatic clean-up of solvent, reference, and impurity peaks.Works at any field strength.
From benchtop to high-field NMR.
From 60 MHz benchtop NMR to 600+ MHz high-field — one tool for every spectrometer.Nuclei-to-Peak Assignment
Automatic alignment of simulated and experimental spectra. Interactive and semi-automatic shift adjustment.Verification Metrics
Maximum shift deviation, correlation, and more. Quantitative confirmation of every structural assignment.Transparent, Explainable Predictions
Physics-based outputs grounded in quantum mechanics — not limited to existing public databases.PDF Report Creation and Sharing
Clean, shareable reports for every analysis. Ready for team review and documentation.Structure elucidation made systematic
Compare your candidate molecules against your experimental spectrum and identify the best fit.No installation. No IT overhead.
Browser-based, cloud-hosted, ready today.
HQSpectrum Features at a Glance
Planned features
QMSA
mixture analysis
HQSpectrum is developed within the EIC Transition project HQS NextNMR, supported by the European Innovation Council (EIC). Within this program, HQS will expand HQSpectrums capabilities especially in the direction of analyzing mixtures.
Read our Blogarticle to explore more about use cases with HQSpectrum.
Frequently Asked Questions
Still have questions? Take a look at the FAQ or reach out anytime. Have a look at the demo to see how HQSpectrum performs.
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No. HQSpectrum runs entirely in your browser — nothing to download or install.
You can start immediately after signing up.
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HQSpectrum supports a broad range of organic molecules. Parameters are generated using ab initio DFT simulations with conformer sampling — not limited to existing public databases. This means HQSpectrum works reliably for novel compounds, intermediates, and molecules in unusual chemical spaces that database- dependent tools cannot handle.
For larger molecules, HQSpectrum has already achieved very good agreement between predicted and experimental spectra for molecules with up to 50 protons — even at low-field frequencies. Empirical prediction methods for larger systems such as peptides are currently in development.
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HQSpectrum supports virtually any practical NMR frequency. This includes common benchtop frequencies such as 60, 80, 100, and 125 MHz, as well as standard high-field frequencies like 300, 400, 500, 600 MHz and above.
Every frequency relevant for real lab instruments is supported via the web interface.We combine a thoughtful, human-centered approach with clear communication and reliable results. It’s not just what we do—it’s how we do it that sets us apart.
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HQSpectrum uses ab initio DFT simulations with conformer sampling to generate chemical shifts and J-coupling constants — producing correct multiplet structures at any spectrometer frequency.
The match or mismatch result is based on whether the adjusted shifts stay within the known error bounds of the DFT prediction. This prevents the tool from forcing a match simply because peaks can be aligned superficially — an important safeguard especially for larger molecules and overlapping signals at low field.
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We offer different pricing based on project type and complexity. Check out our subscriptions on the HQSpectrum Platform homepage.
Academic researchers at any institution get 50% off all HQSpectrum plans. To claim the discount, get in touch with us directly. If you want to explore HQSpectrum first, the free trial gives you full access for one month with no commitment.
Designed for your NMR workflow: NMR Software for Analytical Chemistry, Spectroscopy, and Research
Analytical Chemists
Predict and verify NMR spectra for known and unknown compounds. Resolve overlapping multiplets at any spectrometer frequency. Compare simulated and experimental spectra side by side — no manual peak picking required.
Quality Control Labs
Automated structure verification (ASV) and impurity profiling for routine batch analysis. Standardized, reproducible outputs and shareable PDF reports for analytical workflows requiring consistent, traceable results.
Researchers
Accelerate structure elucidation and structure determination. Validate quantum-mechanically predicted NMR spectra against experimental data for complex molecules — from simple organics to natural products and steroids.
Lab & IT Managers
Hardware-agnostic cloud platform. Supports JCAMP-DX/JDX and Bruker data formats. Batch processing and automation-ready workflows for high-throughput lab environments.
Ready to Upgrade Your NMR Workflow?
Start with the free trial — full feature access,
no credit card, no commitment. Or talk to us
directly to find the right plan for your lab.
Florian Wullschläger
Product Manager HQSpectrum
Dr. Konstantina Alexopoulou
Sales Lead
We look forward to advising you and showing you our NMR analysis platform.
Please contact us at: hqspectrum@quantumsimulations.de
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.