New Jersey Regional ACS, May 18th, 2005

A Complete Solution for Structure Identification

Brent Lefebvre

Abstract

The confirmation of a suggested structure by NMR can mean many things. Users for instance can take many different approaches when identifying whether or not a proposed structure matches an NMR spectrum. For a computerized system, this approach is very deterministic. This fact carries with it advantages and disadvantages. The measurement of the spectrum is very quantitative and un-biased, but a deterministic system lacks the flexibility that an NMR Spectroscopist exhibits.

Here we show 3 incarnations of structure confirmation workflows with ACD/Labs' software. These workflows correspond to desktop, batch, and automated verification. Algorithms associated with each of these techniques will also be discussed in detail.

Finally, the results from 2 extensive validation tests of the system will be shown. The first corresponding to the measurement of more than 2000 spectrum-structure matches with 1D NMR verification and the second an even more challenging test of combined 1D and 2D verification. In this particular study, incorrect structures were chosen and associated with the spectra. These structures were designed to appear similar to the correct structures and therefore produce a much more challenging test of the accuracy of the system.

Download the presentation in MS PowerPoint (0.98 Mb ZIP file) or Adobe Acrobat format (648 Kb PDF file).

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

Relevant Solution: Structural Verification and Spectral Confirmation