FAQ

No. HQSpectrum runs entirely in your browser — nothing to download or install.

You can start immediately after signing up.

No. HQSpectrum is completely independent from HQStage. If you already have an HQStage account, you can use it to manage your HQSpectrum account — but it is not required. You can register for HQSpectrum directly and use it as a standalone platform.

Yes. You get instant access as soon as you register. A confirmation email with your account details and full terms of use will be sent to you right away.

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.

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.

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.

Work on 2D NMR predictions is actively ongoing. Some capabilities are already available in the backend, but the frontend interface for 2D experiments is not yet released. Support for COSY, NOESY, and additional experiment types is on the roadmap.

User feedback directly influences prioritization — specific requests are very welcome.

Fast auto-shifting works by straightforward peak matching — attempting to overlap predicted and experimental shifts in a defined region. It is quick and effective when predicted and experimental peaks are already close together.

Precise auto-shifting uses simulated annealing, a Monte Carlo-based optimization method. It is significantly more robust when predicted and experimental peaks are far apart — for example by 0.1 ppm or more — where standard gradient-based methods would get stuck without any signal to optimize against.

No. The match or mismatch decision is independent of the alignment method chosen.

What matters is how far the adjusted shifts deviate from the values originally predicted by DFT. As long as deviations stay within the known error bounds, a match is confirmed.

If the required adjustment exceeds those bounds, a mismatch is reported clearly.

This also applies in regions of spectral overlap, which are common at benchtop frequencies — the bounds ensure results remain physically meaningful.

Once a comparison has been run, the calculate button becomes active again as soon as you make a change — for example by manually adjusting a chemical shift. After your adjustment, the button will appear as "Recalculate" and you can trigger a new calculation from there.

Yes. Before running the spectrum comparison, unwanted peaks — such as solvent signals like chloroform or a TMS reference peak — can be removed from the experimental spectrum. HQSpectrum also performs automatic clean-up of solvent, reference, and impurity peaks as part of the import process.

Yes. You can import your own NMR parameters into HQSpectrum.

HQSpectrum currently supports JCAMP-DX/JDX and Bruker formats. For Bruker data, the full folder including all subfolders and files should be uploaded rather than individual files.

If your format does not work, please send the file directly to our team at hqspectrum@quantumsimulations.de — user-reported format issues help us expand and stabilize import functionality.

HQSpectrum is hardware-agnostic and compatible with all major NMR instrument vendors including Bruker. As long as your instrument exports data in JCAMP-DX/JDX or Bruker format, HQSpectrum can work with your data.

The free trial includes full access toall HQSpectrum features — nothing is locked behind a paywall.

Included:

· 1,000 tokens (enough for approximately 15 low-field verification analyses — see the full token table for details)

· A curated molecule list ready to use from day one

· The ability to add your own molecules at any time

· 1 month access from the date of registration

· One free trial per person

All features available in paid plans are also available in the free trial.

Yes. HQSpectrum works at all spectrometer frequencies — from 60 MHz benchtop NMR to 600+ MHz high-field instruments. The free trial gives you full access to all frequency options.

Yes. You can add your own database entries during the free trial. Please note that in cases of excessive usage, we reserve the right to remove entries. In paid plans, you are entitled to between 1,000 and 100,000 database entries depending on your subscription.

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There is no dedicated support included in the free trial. However, we do our best to respond to all enquiries sent to hqspectrum@quantumsimulations.de and are happy to help you get started.

Once logged in, you also have access to a guided workflow video and detailed documentation to help you make the most of HQSpectrum.

After three months, your account is automatically closed if you have not upgraded to a paid plan.

No automatic charges. No commitment.

 If you choose to upgrade before the trial ends, all your data will be transferred and saved within your paid account, subject to the storage limits of your chosen plan.

HQSpectrum is developed by HQS Quantum Simulations in Germany. Data is stored on AWS infrastructure [in the EU region].

All processing complies with GDPR.

For enterprise deployments with specific data sovereignty requirements, please contact us.

The full HQSpectrum service contract and terms of use are available here.

 You will also receive the terms of use by email immediately after registration.

Der Beschreibungstext erscheint hierReach out to us to get relevant materials shared. We are happy to walk you through project plans for standard migration scenarios. For more complex or individual setups, we work with you to develop a tailored migration plan, including timeline estimates.

Replacing chromatography with Benchtop NMR for routine analysis is an exciting development. Transitioning from chromatography to NMR-based analysis does involve workflow and methodology considerations. Reach out to us at hqspectrum@quantumsimulations.de to discuss what a transition could look like for your lab.

Reach out to us at [email address] to get relevant materials shared. Depending on your current setup and workflows, we will walk you through what a transition path could look like for your team.

HQSpectrum already supports a range of file formats. For automated interfaces to local databases or third-party systems, reach out to us - we are happy to share more details and discuss the options available for your specific setup.

HQSpectrum supports multiple file and data formats, which can make data migration straightforward in many cases. Reach out to us to get relevant materials shared and to discuss a migration plan that fits your specific situation.