September 25, 2005, ACD/Labs SMASH 2005 Seminar, Verona, Italy

Improving Structure Assignment by Associating Pairwise Coupling

Brent Lefebvre

Abstract

In version 9 of the ACD/1D NMR Processor there are some significant improvements that will be discussed regarding the ability to assign couplings between multiplets.

The multiplet analysis routine was previously able to extract coupling constants from the multiplets of a proton NMR spectrum. In version 9, the software is also able to derive which multiplets are coupled to each other by the splitting patterns and magnitude of the splitting.

The connection of these multiplets is represented visually and is therefore easy for the user to employ in an effort to improve the manual assignment process or increase the user's confidence in the auto-assignment process. The impact on the assignment workflow and communication of these coupling associations will be shown in detail.

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Relevant Products: 1D NMR Processor, 1D NMR Manager

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