NMR Predictors

NMR Predictors provide a comprehensive solution for predicting NMR spectra with high accuracy. They support both 1D and 2D NMR spectra predictions for nuclei such as 1H, 13C, 15N, 19F, and 31P. The software accelerates workflows from experimental design to data interpretation by calculating chemical shifts and coupling constants swiftly.

Key features include the ability to train prediction algorithms with in-house data, enhancing accuracy for novel chemical spaces. Users can optimize experimental design by estimating chemical shifts, which helps in narrowing down frequency ranges, particularly for 15N experiments. The tool also facilitates faster data interpretation by allowing users to overlay predicted and experimental spectra for quick decision-making and to identify critical correlations.

With dual prediction algorithms—neural network and HOSE code—NMR Predictors offer flexibility and precision. The neural network is particularly effective for structures not represented in existing databases, while the HOSE code can be customized with a user database for enhanced accuracy.

• Predicts 1D and 2D NMR spectra for various nuclei.
• Calculates chemical shifts and coupling constants.
• Allows training with in-house data for improved accuracy.
• Supports experimental design optimization and faster data interpretation.
• Features dual prediction algorithms for comprehensive analysis.

The software supports a wide range of data formats and offers deployment options as a desktop application or browser-based solution, making it accessible and versatile for different user needs. It integrates seamlessly with other analytical tools, enhancing structure verification accuracy and optimizing instrument time.