title: Automated analysis of proton NMR spectra from combinatorial rapid parallel synthesis using self-organizing maps.
abstract: It is now quite routine to acquire proton NMR spectra of compounds in 96-well plates prepared in a rapid parallel synthesis fashion using a flow-NMR automation setup. However, the analysis of 96 NMR spectra obtained in this manner is often laborious and painstakingly slow. We have developed a new, automated method for rapidly analyzing 96 NMR spectra of compounds synthesized in an 8 x 12 matrix using self-organizing maps (SOM). This unsupervised neural network is capable of clustering together NMR spectra containing a common pattern of -R groups and identifying outliers from within such clusters. Analysis of these outlier spectra can quickly help indicate the presence of undesired products, impurities, starting materials, and other unexpected errors in a 96-well plate synthesis by focusing the chemists' attention on the aberrant NMR spectra. Thus, SOM can be a valuable tool in performing efficient quality control on combinatorial libraries.
authors.affiliation: Eli Lilly and Company, Sphinx Laboratories, P.O. Box 13951, Research Triangle Park, North Carolina 27709, USA.
authors.forename: Sandeep
authors.initials: S
authors.lastname: Kalelkar
authors.forename: Ernst R
authors.initials: ER
authors.lastname: Dow
authors.forename: John
authors.initials: J
authors.lastname: Grimes
authors.forename: Matt
authors.initials: M
authors.lastname: Clapham
authors.forename: Hong
authors.initials: H
authors.lastname: Hu
mesh_terms: D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*