September 12, 2006, ACD/Labs SMASH 2006 Seminar, Burlington, VT, USA

A Comparison of Verification Accuracy: 1D Carbon vs. 1D Proton and HSQC Spectra Combined

Mark Mowery

Abstract

The SLS Rapid ID Lab (RIDL), part of Pfizer Global Manufacturing, regularly performs structure elucidations of unknown compounds and structure confirmations of known compounds. The primary goal of the current project was to develop a rapid identification protocol to reduce the time spent on structure assignment of known compounds via ¹H and ¹³C NMR. Advanced Chemistry Development, Inc., (ACD/Labs) software in combination with the Pfizer NMR databases, was investigated as a potential tool to facilitate automatic structure confirmations. The software was, thus, tested for its reliability in making structure verifications based on both carbon and proton 1D NMR spectra, as well as 2D HSQC spectra.

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