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Mnova NMRPredict

Fast and Accurate NMR Prediction from Chemical Structures
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About Mnova NMRPredict

Mnova NMRPredict provides fast and accurate NMR spectra predictions from chemical structures. 

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Multi-Nucleus Coverage
Predict chemical shifts and coupling constants for 1H, 13C and diverse other nuclei
Custom Databases
Train custom predictors using your own assigned NMR datasets to continuously improve predictive performance
Powerful Prediction Engine
Combine Machine Learning models with HOSE-code and Increments-based algorithms to achieve superior accuracy and reliability
Seamless Spectral Validation
Enhance peak assignment, structure confirmation, and chemical verification directly within Mnova's analysis environment

Features

Multi-Nuclide Chemical Shift Prediction

NMRPredict can calculate chemical shifts not only for 1H and 13C but also for a range of other nuclei, including 11B, 15N, 17O, 19F, 29Si, and 31P. It also predicts multiple coupling constants such as J(HH), J(HF), J(HP), J(CF), and J(CP), providing comprehensive NMR parameter coverage across diverse elements. 

Ensemble Prediction Algorithms

The engine doesn’t rely on a single method for NMR prediction. It integrates HOSE-code algorithms, incremental models, and machine learning techniques to enhance overall accuracy and reduce prediction outliers. Each atom’s predicted value includes a confidence interval, allowing users to assess reliability, while the integration of multiple methods minimizes large prediction errors and enhances overall precision.

2D NMR Prediction Capabilities

NMRPredict not only delivers 1D predictions for multiple nuclei, it also generates HSQC spectra that reveal 1H-13C correlations, providing highly useful complementary information.

Interactive Results Review

NMRPredict presents predicted spectra in a fully interactive format, allowing users to inspect and use Integration, Peak Picking and Multiplet Analysis tools just like a real spectrum. Chemical shifts (ppm) and coupling constants (J’s (Hz)) can be reviewed and edited directly in tables or graphically on the spectrum, with atom-specific labels that can be adjusted by dragging or typing, ensuring precise and user-friendly analysis.

Predicted & Experimental Spectra Comparison

NMRPredict features options such as “Predict & Compare” (or “Predict & Verify”) that enable direct comparison between predicted and experimental spectra, which can assist in accurate peak assignment and identification of inconsistencies in spectral data.

User Database Training

NMRPredict enables users to build personalized databases for 1H, 13C and various X nuclei (11B, 31P, 19F, 15N, 17O, 29Si) using experimentally assigned spectra. This capability allows the prediction engine to be refined with user-specific data, improving accuracy for future analyses within similar chemical environments.

Benefits

Increased Prediction Reliability: Combining multiple predictive approaches ensures more consistent and trustworthy NMR results.

Enhanced Assignment Confidence: Clear, accessible data allows users to make precise peak assignments and verify molecular structures with ease.

Empower Expert Insight: Chemists can incorporate their own knowledge, refine predictions, and create custom databases to improve accuracy and relevance.

Videos

Accurate NMR Prediction for your reagents and products

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Improving Spectral NMR Prediction of Salts

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Articles

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Publications

1. D. Williamson, S. Ponte, I. Iglesias, N. Tonge, C. Cobas, E.K. Kemsley Chemical shift prediction in 13C NMR spectroscopy using ensembles of message passing neural networks (MPNNs) Journal of Magnetic Resonance, Volume 368, (2024). https://doi.org/10.1016/j.jmr.2024.107795

2. Cobas, C. NMR signal processing, prediction, and structure verification with machine learning techniques. Magnetic Resonance in Chemistry 58, 512-519 (2020). https://doi.org/10.1002/mrc.4989

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