April 23, 2006, ACD/Labs ENC 2006 Academia Seminar, Pacific Grove, CA, USA

Using Integrated NMR Prediction and Processing

Brent Lefebvre

Abstract

Integrating processing and prediction of NMR data has been a priority of ACD/Labs for more than 6 years. The value that can be derived from a predicted and experimental spectrum together cannot be underestimated. Specifically, there are some key abilities that make this integration truly valuable. Some of them are:

• Viewing experimental and predicted NMR peaks together in the same window. Overlaid or tiled for easy interpretation.
• Help with assignment. Using the predicted spectrum to match to the experimental one, and suggest to users which assignments are correct.
• Highlighting on the structure which predicted chemical shifts match well with experimental shifts (Green) and which do not (Red).
• Automatically confirming a spectrum to structure match without needing user intervention and producing a quantifiable value that represents the quality of that match (the Match Factor).

The integration of spectrum processing and prediction can have huge implications on the workflows of NMR Spectroscopists who live in a digital world. Here we will see many of the positive benefits on the workflows associated with NMR spectrum interpretation.

Download the presentation in MS PowerPoint (1.79 Mb ZIP file) or Adobe Acrobat format (1.01 Mb PDF file).

Relevant Products: ACD/1D NMR Manager, ACD/1D NMR Processor, ACD/CNMR DB, ACD/CNMR Predictor, ACD/1D NMR Expert, ACD/2D NMR Expert, ACD/HNMR DB, ACD/HNMR Predictor, Automation Server

Relevant Solution: Structural Verification and Spectral Confirmation, Analysis and Processing of Spectroscopic Data