ANYL 120 |
| A spectroscopic structure elucidation of an unknown relies on an empirical formula derived from high-resolution mass spectroscopy. Analysis of other constraints derived from NMR including hydrogen and carbon quantitation, nOe interactions, homo and heteronuclear couplings and chemical shift will likely reduce the number of structures consistent with all of the available data and possibly eliminate all but one structure proposed for the sample. Spectrum Research(1) has developed a program called SAMS(2) to calculate all of the possible molecular structures given an empirical formula and the structural fragment constraints derived from a variety of spectroscopic techniques. Combining the power of SAMS with the same data from a spectroscopic structural elucidation may suggest alternative structures not previously conceived of by the analyst. Examples of using the SAMS program with several unknowns from Wyeth Research will be described. 1 Spectrum Research, Dr. Prashanth Darba, CEO, 608-233-4882, pdarba@specres.com 2 SAMS – Structure Assembly Made Simple |
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General Papers
7:00 PM-9:00 PM, Sunday, 28 August 2005 Washington DC Convention Center -- Hall A, Poster
Division of Analytical Chemistry |