title: Identification of organic molecules from a structure database using proton and carbon NMR analysis results.
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.
authors.affiliation: ScienceSoft LLC, 9934 Pinehurst Drive, Sandy, UT 84092, USA. dunkel@sciencesoft.net
authors.forename: Reinhard
authors.initials: R
authors.lastname: Dunkel
authors.forename: Xinzi
authors.initials: X
authors.lastname: Wu
mesh_terms: D002244:Carbon / Q000737:chemistry*; D016206:Databases, Bibliographic; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D015394:Molecular Structure; D009316:National Institutes of Health (U.S.); D009930:Organic Chemicals / Q000737:chemistry*; D011522:Protons; D014481:United States
chemical_list: D009930:Organic Chemicals; D011522:Protons; D002244:Carbon