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

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.

The Best Predictors in the Market…and We’re Not the Ones Saying It!

See how the prediction accuracy of ACD/Labs’ NMR predictors compares against competitor products through a study published by the Freie Universität Berlin.

¹³C Chemical Shifts Prediction

RMS Error Assessment

*Data presented by Burkhard Kirste, FU Berlin, 38th FGNMR Meeting, Sept. 2016, Dusseldorf.

*Calculations performed using ACD/Labs CNMR predictors v. 2016.2 on the five compounds that were not available in the ACD/Labs library.

• Import ¹H and ¹³C NMR data, structures, and assignments from third-party generated JCAMP-DX format files into the prediction database
• Easily predict spectra of multiple structures at once
• Updated predictions databases containing thousands more structures, chemical shifts, and coupling constants

• Enhanced normalization of ¹H peak integrals to better support structure verification workflows
• Greater flexibility in reporting of multiplets
• Database search improvements: choose to view monoisotopic mass in results, improvements to NMR spectrum similarity search, and a new approximate mode for 2D NMR spectral search

Read the Full List of What’s New