Application of overlap density heatmaps in the multivariate analysis of metabolomic data

ANYL 210

Gregory M. Banik, gregory_banik@bio-rad.com1, Ty Abshear, ty_abshear@bio-rad.com1, Chen Peng, chen_peng@bio-rad.com2, Omoshile O. Clement2, and Scott Ramos3. (1) Informatics Division, Bio-Rad Laboratories, TWO PENN CENTER PLAZA, SUITE 800, 1500 JFK Blvd., Philadelphia, PA 19102, (2) Bio-Rad Laboratories, Informatics Division, 3316 Spring Garden, Philadelphia, PA 19104, (3) Infometrix, Inc, Suite 250, 10634 East Riverside Dr, Bothell, WA 98011
In this paper, we introduce a novel tool, the Overlap Density Heatmap (ODH), for the visualization and quantitative evaluation of the (dis)similarity in massive amounts of spectral or chromatographic data. An ODH displays the common and unique features of the overlapped objects through color coding the areas of various overlap level in a quantitative way. At any given OD level, an Overlap Density Consensus Spectrum can be generated and be used as a search query to look in a spectral database for similar spectra, or for unique spectral features. The ODH method has been combined with our NMR spectral processing and PCA software applications for multivariate analysis of various kinds of chemical and biological data, including NMR-based metabolomics data. The power and potential of this method is demonstrated in the metabolomics study of the 1H NMR spectra of human serum samples from 37 diabetic and non-diabetic subjects.
 

Development and Applications of Metabonomic/Metabolomic Methods of Analysis
1:30 PM-4:30 PM, Monday, 11 September 2006 Moscone Center -- Room 124, Oral

Division of Analytical Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006