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    J Magn Reson. 2007 Sep;188(1):97-110. Epub 2007 Jun 30.

    Identification of organic molecules from a structure database using proton and carbon NMR analysis results.

    Dunkel R, Wu X.

    Source

    ScienceSoft LLC, 9934 Pinehurst Drive, Sandy, UT 84092, USA. dunkel@sciencesoft.net

    Abstract

    A compound is identified by matching its proton and/or carbon NMR spectra to NIH PubChem molecular structures. The matching process involves analyzing 1D proton, 1D carbon, DEPT, and/or HSQC spectra, and comparing the number of NMR resonances, detected proton and carbon shifts, likely number of methyl- and methoxy-groups, and an optionally specified molecular formula to predicted proton and carbon shifts of PubChem structures. A structure verification module rates the consistency between experimental spectral analysis results and a proposed structure (not limited to PubChem structures) and assigns observed shifts to the proposed structure. The spectral analysis, structure identification, and structure verification are largely automated in a software package and can be performed in minutes.

    PMID:
    17631401
    [PubMed - indexed for MEDLINE]
    PMCID:
    PMC2096635
    Free PMC Article

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