title: Proton fingerprints portray molecular structures: enhanced description of the 1H NMR spectra of small molecules.
abstract: The characteristic signals observed in NMR spectra encode essential information on the structure of small molecules. However, extracting all of this information from complex signal patterns is not trivial. This report demonstrates how computer-aided spectral analysis enables the complete interpretation of 1D (1)H NMR data. The effectiveness of this approach is illustrated with a set of organic molecules, for which replicas of their (1)H NMR spectra were generated. The potential impact of this methodology on organic chemistry research is discussed.
authors.affiliation: Department of Medicinal Chemistry & Pharmacognosy and Institute for Tuberculosis Research, College of Pharmacy, University of Illinois at Chicago , 833 South Wood Street, Chicago, Illinois 60612, United States.
authors.forename: José G
authors.initials: JG
authors.lastname: Napolitano
authors.forename: David C
authors.initials: DC
authors.lastname: Lankin
authors.forename: James B
authors.initials: JB
authors.lastname: McAlpine
authors.forename: Matthias
authors.initials: M
authors.lastname: Niemitz
authors.forename: Samuli-Petrus
authors.initials: SP
authors.lastname: Korhonen
authors.forename: Shao-Nong
authors.initials: SN
authors.lastname: Chen
authors.forename: Guido F
authors.initials: GF
authors.lastname: Pauli
mesh_terms: D002625:Chemistry, Organic; D003198:Computer Simulation; D004376:Galactitol / Q000737:chemistry; D006860:Hydrogen Bonding; D008239:Lysine / Q000032:analysis* / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D015394:Molecular Structure; D025341:Principal Component Analysis; D011522:Protons
chemical_list: D011522:Protons; D004376:Galactitol; D008239:Lysine