Improvements in the computerized analysis of 2D INADEQUATE spectra.
The carbon skeleton of a molecule can be determined by using the powerful 2D INADEQUATE experiment, but the method suffers from very poor sensitivity at natural carbon-13 abundance. A computer program, described previously, has been significantly improved in its ability to recognize AB spectral patterns corresponding to carbon-carbon bonds which makes it possible to evaluate reliably spectra with rms S/N ratio as low as 2.5, i.e., nearly 1 order of magnitude below the level required for routine manual interpretation. Application of the INADEQUATE experiment to samples containing as little as 20 mumol of a compound of interest is now possible. The method is described in detail and critically evaluated by means of examples and simulations.
Dunkel
R
R
Department of Chemistry, University of Utah, Salt Lake City 84112.
Mayne
C L
CL
Pugmire
R J
RJ
Grant
D M
DM
D002247:Carbon Isotopes; D009682:Magnetic Resonance Spectroscopy / Q000295:instrumentation*; D008956:Models, Chemical; D012984:Software
D002247:Carbon Isotopes