Mestrelab NMR Predict plugin for Mnova software

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

Visit MestreLab Research NMR Predict product page to learn more!

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.

Mestrelab Research: Mestrelab NMR Predict plugin for Mnova software - Easily combine and compare experimental and predicted data as part of your workflow.

Mestrelab Research: Mestrelab NMR Predict plugin for Mnova software - Easily combine and compare experimental and predicted data as part of your workflow.

NMR Predict Highlights

• Compute and display accurate chemical shifts for ¹H, 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 assigned ¹H and ¹³C experimental data.
• Each predicted value is accompanied by its confidence interval.

Mestrelab Research: Mestrelab NMR Predict plugin for Mnova software - Make better decisions for your spectra faster!

Markets

Academic, Government & Industrial

• Pharmaceutical, chemical and food industries and QC environments
• Research and NMR teaching in Academia
• Suitable for individual users, research groups as well as large institutions and companies

Mestrelab Research: Mestrelab NMR Predict plugin for Mnova software - Users.