Computerized analysis of 2D INADEQUATE spectra to assign chemical shifts in aromatic compounds

✍ Scribed by Anita M. Orendt; Reinhard Dunkel; W. James Horton; Ronald J. Pugmire; David M. Grant

• Publisher: John Wiley and Sons
• Year: 1995
• Tongue: English
• Weight: 836 KB
• Volume: 33
• Category: Article
• ISSN: 0749-1581
• DOI: 10.1002/mrc.1260331007

✦ Synopsis

Abstract

A computerized analysis of a single 2D INADEQUATE spectra assigns all of the ^13^C chemical shifts in fairly complex aromatic systems. Without the aid of the computer this information is often difficult, if not impossible, to retrieve owing to overlap of the signals in the double quantum dimension. In addition, the use of the computerized analysis allows for the interpretation of INADEQUATE spectra with much lower signal‐to‐noise ratios than are practical if the analysis were to be done visually. Finally, narrowing the spectral window to a subset of the entire spectrum and the companion advantages are demonstrated. The assignments of the aromatic chemical shifts in 2‐methoxydibenzofuran, 6‐methylchrysene, 1‐decylpyrene, and 7‐methylbenzo[a]pyrene illustrate the power of automated pattern recognition methods while supplying previously unavailable chemical shift assignments on these complex fused polycyclic aromatic systems.