September 12, 2004, ACD/Labs SMASH 2004 Seminar

XNMR Prediction in Spectrum Problem Solving

Brent Lefebvre

Abstract

Based on the focus of recent literature and this SMASH conference, it is quite apparent that the X-nuclei are increasing in popularity in the NMR world. This is hardly surprising with the gains in sensitivity that have been made by the cryo-probe, for instance, for N15 applications and the focus by spectroscopists on additional pieces of data that can simplify their identification procedures. When you consider that Nitrogen is in most drugs, Fluorine is in a significant number of polymers, and Phosphorous exists in nearly all agrochemicals, one could conclude that the majority of spectroscopists performing small molecule NMR should be focusing even more on the X-nuclei then they currently are.

In support of these efforts, ACD/Labs now offers improved prediction accuracy for each of these nuclei for the current version, as well as some specialized capabilities to support the use of these NMR spectra in an identification or elucidation procedure. Examples of how this data can be handled, predicted, verified, and used in a more efficient manner will be demonstrated.

Download the presentation in MS PowerPoint (484 Kb ZIP file) or Adobe Acrobat format (384 Kb PDF file).

Relevant Products: XNMR, FNMR, NNMR, PNMR