ACD/Labs' NMR Predictors are designed to accelerate workflows from experimental design to data interpretation. The software predicts a complete set of 1D and 2D NMR spectra for 1H, 13C, 15N, 19F, and 31P nuclei from a chemical structure. It calculates chemical shifts and coupling constants rapidly, and the algorithms can be trained with in-house data to improve accuracy for novel chemical spaces. The software enhances structure verification accuracy using state-of-the-art NMR predictions and a dual algorithm to provide accurate predictions. It optimizes instrument time for 15N experiments by estimating chemical shifts and narrowing down the broad experimental frequency range. Users can quickly view flagged critical correlations on the structure and associated peak(s), overlay the predicted and the experimental NMR spectra for quick decision making, and simplify the analysis by knowing which tautomeric structures will be in the NMR spectra.

Features & Benefits

• Accurate, Reliable Results
  • Accurately predict spectra for complex structures, peptides, polymers and complex mixtures.
• Enhance structure verification accuracy
  • Using state-of-the-art NMR predictions.
• Dual algorithm
  • Provides the most accurate predictions in the industry.
• Informed Experimental Design
  • Optimize instrument time for 15N experiments by estimating chemical shifts and narrowing down the broad experimental frequency range.
• Faster Data Interpretation
  • Quickly view flagged critical correlations on the structure and associated peak(s).
• Overlay predicted and experimental NMR spectra
  • For quick decision making.
• Simplify the analysis
  • By knowing which tautomeric structures will be in the NMR spectra.
• Increased Accuracy with Database Training
  • Train the prediction algorithm with experimental data to get the accuracy of an in-house database from a commercial product.
• Predict NMR Spectra
  • Predict spectra for structures, whole polymers, peptides, and mixtures.
• Simulate Experimental Conditions
  • Simulate experimental conditions.
• Visualize Results
  • Visualize results in the form of spectra, plots, or tables.
• Train the Algorithms
  • Train the algorithms.
• Predictions Based On Continuously Updated NMR Spectral Databases
  • Predictions based on continuously updated NMR spectral databases.
• Multi-Technique Data Processing
  • Multi-technique data processing.