ACD/NMR Predictors技术特点

【技术特点】-- ACD/NMR Predictors

Trainable Software Includes the Full Processing Capability of ACD/Spectrus Processor

With ACD/NMR Predictors, you can predict complete NMR spectra directly from a chemical structure. Simply input a structure from a file or the included ACD/ChemSketch interface, and receive full NMR spectra, chemical shifts, and coupling constants in seconds. Predicted spectra can also be directly compared with experimental data for more efficient structure verification.

All NMR Predictors use both HOSE code and neural net algorithms to provide the most accurate chemical shifts in the prediction of spectra, while also taking into account stereochemistry. The software also includes the full processing functionality of ACD/Spectrus Processor, plus the ability to train predictions with your own experimental data.

NMR Predictors are available as three distinct packages:

• Individual purchase of 1H and/or 13C Predictors

• XNMR Suite—including 15N, 19F, and 31P Predictors

• NMR Predictor Suite—1D Predictors (1H, 13C, 15N, 19F, and 31P), and 2D Predictors (1H, 13C, and 15N).

Features

• Calculate and display accurate chemical shifts and coupling constants for 1H, 13C, 15N, 19F, and 31P

• Solvent specific prediction of 1H and 13C spectra

• Recognize tautomeric forms before prediction

• Process experimental spectra from a variety of NMR data formats

• Automatically verify and assign experimental spectra when a structure is attached with one button click.

• Train the predictors with experimental data to improve prediction accuracy in novel and proprietary chemical spaces

Benefits

• Ease interpretation of spectra for non-routine experiments and complex structures

• Quickly verify and auto assign experimental spectra to a chemical structure

• Reduce instrument time by estimating 15N chemical shifts and narrowing down the experimental acquisition range for these experiments.

• Use the software as a teaching tool by generating simulated spectra and hiding the associated chemical structure

• Easily build a central fully searchable repository of NMR data, in the form of the User (training) Database

Additional Resources

Chemical structures, imported from a variety of formats (including SDfiles, molfiles, SMILES, InChI, etc.) or drawn directly with ACD/ChemSketch, can be used to predict NMR spectra

【技术特点对用户带来的好处】-- ACD/NMR Predictors

【典型应用举例】-- ACD/NMR Predictors