ACD/PNMR

Prediction
In an effort to stay current with the diverse and growing family of phosphorus compounds, ACD/PNMR also offers the ability to train the predictors with either in-house or published data for compounds that are not represented in the internal database, which currently contains over 28,670 chemical structures.

Processing
ACD/PNMR also includes 1D NMR processing functionality and the ability to process and predict spectra within the same interface. Access to our cutting edge verification algorithms provides the capability to automatically evaluate the correspondence between a proposed structure and experimental spectrum, and to auto-assign 1D NMR spectra.

Predictor Training
Build databases of experimental chemical shifts from your own compounds and novel structures. This new information is used in by the prediction algorithm to improve your accuracy of you predictions.

Input
Chemical structures, imported from a variety of formats (including SDfiles, molfiles, SMILES, InChI, etc.) or drawn directly with our renowned ACD/ChemSketch package, can be used to predict ³¹P NMR spectra in a matter of seconds. Add-ins for ISIS and ChemDraw provide access to our predictions directly from alternative drawing packages.

Attention existing users: In order to generate the most accurate predictions (in particular for compounds that exhibit stereochemistry), please review the technical note entitled, "How to Draw Structures for Accurate NMR Predictions".

The separate ACD/PNMR DB software module provides you with access to browse the complete ³¹P NMR database used for the predictions.

ACD/PNMR includes a copy of the book by Dr. Louis D. Quin and Dr. Antony J. Williams "Practical Interpretation of P-31 NMR Spectra and Computer-Assisted Structure Verification" - a comprehensive survey of ³¹P NMR chemical shift effects. The book is designed to aid the researcher, especially students or newcomers to the field, in developing an understanding of the factors that lead to a certain shift.