NMR Predictors™: Predict NMR Spectra With Confidence
The Most Accurate 1D and 2D NMR Predictors
From experimental design to data interpretation, ACD/Labs’ NMR predictors can significantly speed up your workflow. Use ACD/NMR Predictors to:
- Predict a complete set of 1D and 2D NMR spectra, for 1H, 13C, 15N, 19F, and 31P nuclei from a chemical structure
- Calculate chemical shifts and coupling constants in seconds
- Train the algorithms with in-house data to improve accuracy for novel chemical space
Benefits
The Many Ways NMR Predictors Can Help You
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 the predicted and the 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
How It Works
NMR Predictions in a Few Simple Steps
- 1Import a structure from a file, or draw the molecule(s) in the interface
- 2Define the experimental conditions (field strength, concentration, solvent, etc.)
- 3Calculate full 1D and 2D NMR spectra, chemical shifts, and coupling constants for the structure(s)
- 4Compare the predicted spectrum with the experimental spectrum
- 5(Optional) Add new structures to your own database to further improve the accuracy for novel compounds
Product Features
Features of NMR Prediction Tools
- General
- Predict NMR Spectra
- Simulate Experimental Conditions
- Visualize Results in the Form of Spectra, Plots, or Tables
- Train the Algorithms
- Predictions Based On Continuously Updated NMR Spectral Databases
- NMR Data Processing & Analysis
- Reporting
- Multi-Technique Data Processing
Seamless Integration to Boost Your Workflows
NMR prediction software can help save you time with experimental design and data analysis. Add NMR prediction to your other analysis tools to:
- Simulate NMR spectra for complex structures, peptides, polymers, and mixtures for which acquiring experimental data may be very challenging
- Enhance structure verification accuracy and reduce time spent on manual verification
- Optimize instrument time and enhance experimental design by simulating chemical shifts and narrowing down the spectral frequency range
- Accelerate decision making by visually overlaying the predicted and experimental NMR spectra
More Reasons to Use NMR Predictors
The Algorithms Behind Our NMR Predictors
NMR Predictors use two algorithms: hierarchically ordered spherical environment (HOSE) and neural network.
HOSE code is an established technique for describing the chemical environment of a given atom up to a certain number of bonds. It is a great approach for predicting structures that already exist in the reference database, or their similar structures. The HOSE code algorithm can be trained to work with a custom database to greatly enhance the prediction accuracy when working with novel molecules.
Neural network algorithm is more accurate in predicting spectra for structures that are not represented in the database. The predictions are based on thousands of features that describe the chemical environment of an atom. Overall, neural network tends to be faster and is preferred when working with multiple structures.
Equipped with algorithms that consider many inputs from the structure, and access to huge databases built over 26 years, our NMR predictors are the most reliable in the market.