NMRVerify
Does the observed NMR and HRMS data actually match the proposed structure?
Checks candidate structures against one observed data set: 1H assignment and integration, exact mass and isotope pattern, and, when you add the 13C peak list, predicted-versus-observed 13C shifts with measured bands. With 1H alone the answer is a consistency check. Telling one isomer from another needs the 13C data, and even then a preferred isomer is named only when one candidate leads clearly.
The 1H NMR line as you would print it, the 13C peak list (optional, needed for any isomer-level answer), HRMS (optional) and one or more candidate structures.
Is our spectrum consistent with the structure we drew?
Free automated sample
Check one candidate structure against your 1H or 13C data free.
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Reviewed packs
NMRVerify Structure Check
same day to 24 hours
- ✓1H assignment and integration check, exact-mass and isotope-pattern check
- ✓Add your 13C peak list for a predicted-vs-observed 13C table with measured error bands
- ✓A plain statement of what does not fit
NMRVerify 5-Candidate Comparison
same day to 24 hours
- ✓Every candidate scored against the same observed data set
- ✓With 1H only: which candidates are consistent with the spectrum, not which one is right
- ✓Add 13C for the stronger check: a preferred isomer is named only on a clear lead, never on a close call
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What is not included
- ·Scores consistency, not identity: spectroscopic consistency is not structural proof
- ·Additivity-level shift prediction. Quantum (GIAO/DFT) ranking is available on request only and is not sold with a confidence percentage until its scientific validation is complete
Frequently asked
Do you offer DFT/GIAO-level NMR prediction?
On request only, for genuinely close analogues. It is reported as computed shifts for expert review, never as a probability or confidence percentage, until our validation against independent reference cases is complete.
Can it prove my structure is correct?
No tool can do that from NMR consistency alone. NMRVerify tells you which candidate the data supports best, by how much, and what does not fit, so a chemist can decide what to confirm next.
Why add the 13C peak list?
Because 1H alone does not separate positional isomers at this level of prediction: on 32 real drugs with their own patent spectra, a same-formula isomer also fitted the 1H data most of the time. 13C carries more of the skeleton. On 120 real compounds with their own 13C spectra, when one candidate led clearly it was the right one every time, which happened in about a third of cases. Otherwise the report says the candidates are too close to call.