Service

Add NMR prediction to your own website

Adding NMR predictions to your website is not only FREE but also very easy. Just add a link in which the last parameter is the URL encoded SMILES code:

• All predictions at once (¹H, ¹³C, COSY, HSQC and HMBC): https://app.nmrium.com/predict?smiles=c1ccccc1CC
• Interactive predictor, in which the visitor draws or pastes their own structure: https://app.nmrium.com/prediction

Instead of a SMILES you may also pass a URL encoded molfile using the molfile parameter, e.g. https://app.nmrium.com/predict?molfile=.... Keep in mind that browsers limit the length of a URL, so for large structures prefer the form below or the web services.

Molfile based form

You can also directly submit a molfile from a form on your own page. Check the source code of this page to see how easy it is!

Predict all spectra from a molfile

Ethylvinylether.mol FromForm 5 4 0 0 0 0 0 0 0 0999 V2000 -2.5950 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END

Web services returning JSON

If you would rather process the prediction yourself than display a spectrum, a REST API is available. Every endpoint accepts either a smiles or a molfile parameter, as a query string with GET or as a JSON body with POST, and answers with JSON.

• ¹H NMR prediction: https://nmr-prediction.service.zakodium.com/v1/predict/proton?smiles=c1ccccc1CC
• ¹³C NMR prediction: https://nmr-prediction.service.zakodium.com/v1/predict/carbon?smiles=c1ccccc1CC
• COSY prediction: https://nmr-prediction.service.zakodium.com/v1/predict/cosy?smiles=c1ccccc1CC
• HSQC / HMBC prediction: https://nmr-prediction.service.zakodium.com/v1/predict/hmbc?smiles=c1ccccc1CC

The complete and always up-to-date description of the parameters and of the answers is in the interactive API documentation. The most useful options are:

Parameter	Endpoints	Default	Description
smiles	all	—	SMILES of the structure
molfile	all	—	Molfile V2000 or V3000, used when no SMILES is given
algorithm	proton, carbon	spinus / hose	spinus or hose for the proton, hose or nn for the carbon
includeJDX	proton, carbon	false	Also return the simulated spectrum as JCAMP-DX
frequency	proton, carbon	400 / 100	Frequency in MHz of the simulated JCAMP-DX spectrum
from, to	proton, carbon	-1 to 12 / -10 to 230	Range in ppm of the simulated JCAMP-DX spectrum
nbPoints, lineWidth	proton, carbon	65536 / 1	Resolution and line width of the simulated JCAMP-DX spectrum
minLength, maxLength	cosy, hmbc	2 to 4 for the HMBC	Number of bonds taken into account for the correlations

Submitting a molfile is done with a POST request:

curl -X POST https://nmr-prediction.service.zakodium.com/v1/predict/proton \
     -H 'Content-Type: application/json' \
     -d '{"molfile": "...", "includeJDX": true}'

Note: the former service.php entry points of this website have been retired, please use the addresses above instead.