Sept. 7, 2008, ACD/Labs NMR Software Symposium (SMASH) 2008, Santa Fe, NM, USA

If All of These Spectra are From the Same Compound, Why am I Handling Them All Separately?

Ryan Sasaki

Abstract

The more difficult structure verification or elucidation endeavors of a chemical structure generally involve the acquisition of a number of different NMR experiments. It is common for an NMR Spectroscopist to run 4-5 different experiments in an effort to understand the chemical structure of a compound. As a result of the wide variety of data that can be acquired for any given sample, it is a challenge to organize, handle, and retain the knowledge gained from a problem in a convenient fashion. Up until now, the electronic workflow has generally only supported the processing, analysis, and interpretation of these spectra on an independent basis leaving the Spectroscopist with a pen and a paper (and a large desk) as the best approach to solving his or her own molecular puzzles.

The goal of this presentation is to reveal revolutionary new functionality that will be introduced in version 12 of ACD/Labs NMR Software. This capability will change the way software tools are used by the Spectroscopist to analyze and interpret their NMR in a synchronized way that will result in significant time savings for every structural problem that is faced. In addition to this, the relevance that this new functionality has towards efficient knowledge management and Computer Assisted Structure Elucidation (CASE) will be discussed.

Relevant Solution: NMR Laboratory