April 23, 2006, ACD/Labs ENC 2006 Industrial Seminar, Pacific Grove, CA, USA

Integrated 1D and 2D NMR Structure Evaluation

Brent Lefebvre

Abstract

Recent work in the area of structure evaluation using 1D Proton and 2D HSQC NMR data, has shown that between 75 to 90% of these data sets can be automatically evaluated successfully, thereby removing the majority of the manual structure evaluation that a spectroscopist or chemist needs to perform.

1D and 2D NMR operations in ACD/Labs software have traditionally been separate even though users often employ both data sets simultaneously. When experts are making decisions about spectrum to structure matches, the interplay of this data often reveals key information. Making use of only some of the available information puts the software at an immediate disadvantage. Expert users are much more flexible when it comes to data input possibilities.

Efforts have been made to close this gap, and here we will see how 1D and 2D NMR data have been combined to significantly enhance the verification accuracy of experimental data sets in ACD/Labs' newest product, ACD/2D NMR Expert. Specific examples of improvements will be shown as well as details of the algorithms that make this level of accuracy possible.

Download the presentation in MS PowerPoint (1.56 Mb ZIP file) or Adobe Acrobat format (748 Kb PDF file).

Relevant Products: ACD/1D NMR Expert, ACD/2D NMR Expert, ACD/Automation Server

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