From experimental design to data interpretation, ACD/Labs’ NMR predictors can significantly speed up your workflow. Use ACD/NMR Predictors to:
Calculate 2D NMR spectra for 1H, 13C, and 15N nuclei
Predicted 1H NMR spectrum of a four component mixture
Predicted 1H NMR spectrum showing scalar coupling
Overlay and view predicted NMR spectrum next to experimental spectrum
Predict 1D 31P and 19F NMR and 2D 1H–13C HSQC-DEPT and long range 15N–1H HMBC NMR spectra for a structure
Predicted NMR spectra for peptides
*Databases sold separately
Handle all other major analytical data in the same software interface:
Desktop ApplicationThe Original NMR Prediction Software |
Browser-BasedNMR Prediction, Anywhere |
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| Deployment Method | Licensed, for local or cloud installation
NMR Predictors are installed on individual computers or made available from an on-premises cloud installation. |
Browser-based for greater accessibility
NMR Predictors are made available through Spectrus Processor JS, which is hosted from a central computer or server in your environment. Users log-in from their favorite web-browser. |
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| Supported Techniques | Broad support for all analytical techniques | Support for xC/UV/MS and NMR data |
| Supported Data Formats | See the formats supported by each product | |
| Differentiating Features |
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| Deployment Size | For 1-1000 users, or more | For groups of 5 users or more |
NMR prediction software can help save you time with experimental design and data analysis. Add NMR prediction to your other analysis tools to:
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.
See how the prediction accuracy of ACD/Labs’ NMR predictors compares against competitor products through a study published by the Freie Universität Berlin.
*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.
