ACD/HNMR Predictor

Key Capabilities

This section outlines the capabilities and features that are important for any NMR prediction software.

Prediction Accuracy

With the release of Version 10, ACD/Labs continues to enhance the quality of NMR predictions to reach a level of accuracy that remains unrivaled.

ACD/HNMR Predictor utilizes algorithms that have been constantly improved over the past decade, and a database of more than 193,000 chemical structures with assigned experimental chemical shifts.

To review an unprecedented study of prediction accuracy in detail, please contact nmrpredictors@acdlabs.com.

Predictor Training

In addition to well-developed algorithms and a vast and diverse database, ACD/HNMR Predictor allows you to include your own experimental data in the calculations. Take for example the situations where novel classes of compounds are synthesized and thus not well represented in our database. In such cases, you can train the predictor by adding your own chemical shifts and coupling constants. To view an application note highlighting how your predictions can be improved through training, click here.

Solvent-Specific Prediction

A Nuclear Magnetic Resonance experiment can provide different results based on many external factors such as the NMR solvent used. In order to do a quality spectral assignment, the solvent should be taken into account when performing a prediction.

ACD/HNMR Predictor provides the ability to perform solvent-specific prediction. You can select from a list of common NMR solvents and predict a solvent-specific NMR spectrum of any structure.

Proper Use of Stereochemistry

The stereochemistry of a particular structure is often the difference between it being useful or useless to a chemist. Whenever a structure is biologically relevant and has a stereocenter, the orientation of that center is usually of importance.

For this reason, when the stereochemistry of an atom is indicated in the input structure to a prediction, this stereochemistry is utilized. Please note that if the stereochemistry is not indicated in the drawn structure, the software will not consider it. The technical note entitled, "How to Draw Structures for Accurate NMR Predictions" explains how to correctly draw chemical structures to ensure that the most accurate predictions are generated.

Ease of Use

When choosing a piece of software for yourself or a group, it is important to ensure that the interface is intuitive and user-friendly. The interactivity of the whole system is critical to how often the tool will be used on a day-to-day basis.

Since one picture is better than a thousand words, download the demo movie on Prediction of HNMR Spectra to witness first hand the easy-to-use interface.