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  • Title: Towards the automatic analysis of NMR spectra: part 7. Assignment of 1H by employing both 1H and 1H/13C correlation spectra.
    Author: Griffiths L, Beeley HH, Horton R.
    Journal: Magn Reson Chem; 2008 Sep; 46(9):818-27. PubMed ID: 18561211.
    Abstract:
    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.
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