September 12, 2004, ACD/Labs SMASH 2004 Seminar

New Developments in 2D NMR Data Management and Analysis

Ryan Sasaki, Brent Lefebvre, Arvin Moser

Abstract

The elucidation of a chemical structure from a 1D NMR spectrum can be a difficult process for even molecules of modest complexity. In large molecules with complex coupling patterns, the 1D spectrum full of overlapping signals can be nearly impossible to assign. In this case, a 2D NMR spectrum is really the only option.

ACD/2D NMR Manager 8.0 contains all the processing tools necessary to prepare an FID or allow the user to import a fully processed FID. Although the processing tools are excellent, the discernable advantage resides in the ability to assign a structure to the 2D NMR spectrum. In this version, you can auto-assign a spectrum, perform "verification", or simply overlay the experimental and predicted spectrum to help the manual assignment process.

The greatest impact of the new version, however, is by far the ability to transfer assignments from one spectrum to another. With this product on your desktop, it is no longer necessary to assign an atom more than once, no matter how many spectra you have collected! An example dataset will be shown and the workflow that is enabled with this and other new value added features such as bucket integration.

Download the presentation in MS PowerPoint (1.70 Mb ZIP file) or Adobe Acrobat format (1.16 Mb PDF file).

Relevant Products: 2D NMR Manager, 2D NMR Processor