Towards the automatic analysis of NMR spectra: part 7. Assignment of 1H by employing both 1H and 1H/13C correlation spectra.
A reliable method of automatically assigning one-dimensional proton spectra is described. The method relies on the alignment of the proton spectrum with an associated heteronuclear single-quantum coherence (HSQC) spectrum, transferring the stoichiometry and couplings to the HSQC. The HSQC spectrum is then assigned using a linear assignment procedure in which a fitness function incorporating (1)H chemical shifts, (1)H couplings and (13)C shifts are employed. The method uniquely employs a sequential procedure in which only correlations of like stoichiometry are assigned at the same time.
AstraZeneca, Mereside, Alderley Park, Macclesfield, Cheshire, SK10 4TG, UK. Lee.Griffiths@Astrazeneca.com
Lee
L
Griffiths
Howard H
HH
Beeley
Rob
R
Horton
D002247:Carbon Isotopes; D009682:Magnetic Resonance Spectroscopy / Q000379:methods* / Q000592:standards*; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods; D009930:Organic Chemicals / Q000032:analysis*; D011522:Protons; D012015:Reference Standards; D012680:Sensitivity and Specificity; D012984:Software
D002247:Carbon Isotopes; D009930:Organic Chemicals; D011522:Protons