ANYL 342 |
| The use of Principal Component Analysis (PCA) technique to analyze spectral and chromatographic data is a well-established approach. This study describes a combination of cheminformatics and chemometrics tools applied to analyzing a wide range of spectral and chromatographic data. We also introduce a patent-pending technology known as Overlap Density (OD) Heatmaps, that allow comparative visualization of large numbers of spectral or chromatograms by providing information about the most (or least) commonly occurring areas in these data. We will describe these new approaches via a series of case studies in various analytical application areas: · Discriminating Mycobacterial Strains by LC and Multivariate Analysis · Toward Diagnosis of Diabetes by NMR and Multivariate Analysis · Monitoring a Chemical Reaction with Raman Spectroscopy and Multivariate Analysis · Multivariate Analysis of Hit Lists from Spectral Searches · Characterizing MS Data Using PCA |
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Analytical Approaches: Various Techniques and Applications
1:30 PM-4:00 PM, Thursday, 14 September 2006 Moscone Center -- Room 124, Oral
Sci-Mix
Division of Analytical Chemistry |