Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5407305 | Journal of Magnetic Resonance | 2007 | 14 Pages |
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Reinhard Dunkel, Xinzi Wu,