Accurate prediction of ¹H and ¹³C NMR spectra from a chemical structure.

Mnova NMR Predict calculates accurate and precise NMR chemical shifts using a novel procedure that combines several prediction engines in a constructive way. This method is called Ensemble NMR Prediction and uses several Machine Learning methods in combination with the well-knonwn Increments and HOSE-code algorithms developed by Modgraph Consultants. Prediction of chemical shifts of other nuclides is also available.

To complement the article about Ensemble NMR Prediction you can also read a blog post about 1H data here

Make better decisions for your spectra faster!

Compute and display accurate chemical shifts for¹H、¹³C and other nuclides（¹¹B、¹⁵N、¹⁷O、¹⁹F、²⁹Si、³¹P） as well as J（HH）、J（HF）、J（HP）、J（CF）and J（CP）

Predicted ¹H-NMR spectra are synthesized using a rigorous quantum mechanism approach that takes into account strong coupling effects.

If the experimental spectrum is available, prediction will use the same experimental conditions (e.g. solvent and spectral properties: spectral width, spectrometer frequency, chemical shift reference, digital number of points, etc.)

Train your predictions by building your NMR databases from already assigned molecular structures.

Ability to drill-down user assigned¹H and ¹³C experimental data.

Each predicted value is accompanied by its confidence interval.