September 25, 2005, ACD/Labs SMASH 2005 Seminar, Verona, Italy

More Than the Sum of the Parts: 1D and 2D Combined Auto-Assignment and Verification

Brent Lefebvre

Abstract

1D and 2D NMR operations in ACD/Labs software have traditionally been separate even though users often use 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 (433 Kb ZIP file) or Adobe Acrobat format (329 Kb PDF file).

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