Mnova NMRPredict

Mnova NMRPredict, developed by Mestrelab, is a fast and accurate NMR spectra prediction tool that works directly from chemical structures. It is designed for medicinal chemists, organic chemists, analytical chemists, and academic researchers who need reliable chemical shift predictions to support peak assignment, structure confirmation, and structure characterization workflows.

At the core of Mnova NMRPredict is Ensemble NMR Prediction, a novel approach that combines multiple prediction engines — including Machine Learning methods and Modgraph Consultants' Increments and HOSE-code algorithms — to deliver outstanding prediction accuracy and a significant reduction in prediction outliers. The software includes licenses for both Modgraph and Mestrelab predictors.

Supported Nuclides and Coupling Constants

• Chemical shift prediction for 1H and 13C nuclei
• Additional nuclide support: 11B, 15N, 17O, 19F, 29Si, 31P
• Coupling constant prediction for J(HH), J(HF), J(HP), J(CF), and J(CP)
• Each predicted value is accompanied by its confidence interval

Combined Prediction Algorithms

• HOSE Code algorithm for structure-based shift estimation
• Machine Learning methods, including deep learning approaches such as message passing neural networks (MPNNs)
• Increments Method for additive chemical shift calculation
• Multiple algorithms run simultaneously behind the scenes to maximise accuracy and minimise outliers

Predict and Compare Workflow

• Use the Predict & Compare (or Predict & Verify) function to carry out NMR assignments
• Open a 1D dataset alongside a molecular structure and perform multiplet analysis for 1H spectra
• Run the Prediction/Predict & Compare command to synthesise and overlay the predicted spectrum with experimental data
• Supports drill-down of user-assigned 1H and 13C experimental data for detailed comparison
• Integrates seamlessly with Mnova NMR processing and analysis tools to aid peak assignment and structure confirmation

Train Your Predictions

• Build custom 1H, 13C, and X nuclei (11B, 31P, 19F, 15N, 17O, 29Si) NMR databases from any Mnova document containing a molecular structure with resulting assignments
• Custom databases can be used to enhance prediction results for structurally similar compounds
• Leverage existing chemistry knowledge to improve the precision of NMR predictions over time

Mnova NMRPredict is available as part of the Mnova software suite and can be evaluated with a 45-day free trial. It is available on Windows, macOS, and multiple Linux distributions including Debian, RHEL, Ubuntu, and as an AppImage. The tool is closely integrated with related Mnova products such as Mnova Core NMR, Mnova Verify, and Mnova Structure Elucidation, making it suitable for end-to-end NMR-based structure characterisation and identification workflows in academic, government, and industrial settings.