October 18 - 20, 2005, EUM 2005, Obernai, France

Completely Automated Structure Evaluation by Combining 1D and 2D NMR

Brent Lefebvre

Abstract

Recent work in the area of structure evaluation using 1D Proton and 2D HSQC NMR data, has shown that more than 75% of these data sets can be automatically evaluated successfully, thereby removing the majority of the manual structure evaluation that an expert 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 can be combined to significantly enhance the verification accuracy of experimental data sets in ACD/Labs' software. Specific examples of improvements will be shown as well as details of the algorithms in use today and planned for tomorrow will be shared.

Download the presentation in MS PowerPoint (672 Kb ZIP file) or Adobe Acrobat format (461 Kb PDF file).

Relevant Products/Product Lines: NMR, 1D NMR Expert, 2D NMR Expert