Analytics and spectra · Analytics
“The spectra have been sitting on the desk for days, and nobody has time to assign them properly.”
Spectra interpretation for NMR, MS, IR and UV/Vis
Whether structure elucidation, identity testing or assignment for a report: CovaSyn interprets your NMR, MS, IR and UV/Vis data and checks them against the expected structure. You receive an assignment with its reasoning, which your expert reviews and signs off.
Starting point
When you need this
- A new intermediate or by-product needs structural confirmation, and the 2D NMR data have not been assigned yet.
- Incoming goods testing or release needs a traceable identity test by IR or NMR.
- A spectrum does not match the expected structure, and it is unclear whether it is an isomer, a tautomer or an impurity.
- Interpretation ties up experienced people who should be working on methods and projects.
Result
What you get
Signal assignment
Every relevant signal in NMR, MS, IR or UV/Vis assigned to the structure, with deviations from the predicted spectrum flagged.
Structure proposal or confirmation
For an unknown structure, a ranked list of plausible candidates from formula and spectra; for a known structure, a clear statement whether the data fit.
Purity and foreign signals
Indications of residual solvents and impurities and, where the data support it, a content estimate by qNMR.
Report for sign-off
Input data, predictions and the reasoning behind each assignment are in the report, so your expert can trace every statement.
Three ways
Yourself, together, or done for you
Run it yourself
Draw the molecule in the sketcher or use the tools through the CovaSyn MCP directly in Claude, ChatGPT or Cursor.
Go to MCPLearn it together
In a workshop your team learns how to answer questions like this with AI, cleanly and traceably.
See workshopsDone for you
We run the evaluation with our tools and deliver the finished report. Your expert reviews and signs off.
See Done-for-You
CovaSyn
The tools behind it
Deterministic calculations instead of guessed answers: the same tools we use for Done-for-You work are available to you directly.
Covanmr
1D and 2D NMR interpretation, signal assignment, spectrum prediction including DEPT, structure elucidation, structure verification, purity by qNMR and impurities.
Covams
Molecular formula from accurate mass and isotope pattern, fragment annotation, neutral losses and database search.
Covair
IR band assignment, identification, verification against an expected structure and comparison with reference spectra.
Covauv
UV/Vis interpretation, spectrum prediction, comparison and quantification.
Audience
Who it is for
For analytical, QC and CMC teams at contract labs, CDMOs, generics manufacturers and specialty chemicals companies, wherever spectra pile up faster than they can be interpreted.
What the computation does not replace
- A prediction does not replace a measurement. The interpretation can only be as good as the signal-to-noise ratio, resolution and sample preparation of the raw data.
- Stereochemistry and closely related isomers often cannot be settled from a single spectrum; in that case we recommend the additional measurement that decides the question.
- Scientific release stays with your responsible person.
Insights
Read on
Unknown Impurity Identification by LC-MS/MS
Unknown impurity identification by LC-MS: formula from accurate mass, RDBE, isotope pattern and MS/MS fragment logic, with real CovaMS tool output and its.
Read articleUV Dissolution Testing: f2, Sink Conditions, Limits
UV dissolution testing end to end: calibration, ICH Q2(R2) validation, f1/f2 similarity, sink conditions, and where UV loses to HPLC. Real CovaUV output.
Read articleMass Balance in Forced Degradation, and Why It Fails
Why mass balance in forced degradation rarely closes: non-chromophoric and volatile degradants, adsorption and response factors, plus how to close the gap.
Read article
Questions
Common questions
Who can interpret NMR spectra for us?
CovaSyn does this as Done-for-You: you describe the question and the data in the intro call, we agree on scope, and you typically receive the report within 5 working days once we have your data. Handled confidentially from the start. The same applies to MS, IR and UV/Vis data.
How does structure elucidation from spectra work?
First, accurate mass and isotope pattern narrow down the molecular formula. Then ¹H, ¹³C and 2D NMR establish how the atoms are connected, and IR confirms functional groups. CovaSyn generates candidates, predicts their spectra and ranks them by how well they fit your measured data.
How do I confirm the identity of a substance by IR or NMR?
The usual route is comparison with a reference spectrum or, if none exists, with the spectrum predicted from the structure. CovaSyn matches bands and signals, flags deviations and documents what the identity statement is based on.
What should I do if the NMR spectrum does not match the expected structure?
Check solvent, residual solvents and the water signal first, then isomers, tautomers and by-products. CovaSyn compares the measured spectrum with predictions for these alternatives and shows which explanation the data support best.
Can purity be determined by qNMR?
Yes, if an internal standard was measured alongside and the acquisition parameters suit quantification, such as a sufficiently long relaxation delay. CovaSyn evaluates the integrals and points out signals that may interfere with the result.
Can I interpret spectra myself?
Yes. In the sketcher you draw the expected structure and see core data instantly; the spectroscopy tools for NMR, MS, IR and UV/Vis are available through the CovaSyn MCP directly in your AI assistant.
Analytics and spectra
Related problems we solve
Next step
Send us your spectra.
30 minutes on Microsoft Teams with the CovaSyn team. If it is not a fit, we will say so.