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Visualization of High-Dimensional Combinatorial Catalysis Data
ACS Combinatorial Chemistry
  • Changwon Suh, Iowa State University
  • Simone C. Sieg, Saarland University
  • Matthew J. Heying, Iowa State University
  • James H. Oliver, Iowa State University
  • Wilhelm F. Maier, Saarland University
  • Krishna Rajan, Iowa State University
Document Type
Article
Publication Date
5-11-2009
DOI
10.1021/cc800194j
Abstract

The role of various techniques for visualization of high-dimensional data is demonstrated in the context of combinatorial high-throughput experimentation (HTE). Applying visualization tools, we identify which constituents of catalysts are associated with final products in a huge combinatorially generated data set of heterogeneous catalysts, and catalytic activity regions are identified with respect to pentanary composition spreads of catalysts. A radial visualization scheme directly visualizes pentanary composition spreads in two-dimensional (2D) space and catalytic activity of a final product by combining high-throughput results from five slate libraries. A glyph plot provides many possibilities for visualizing high-dimensional data with interactive tools. For catalyst discovery and lead optimization, this work demonstrates how large multidimensional catalysis data sets are visualized in terms of quantitative composition activity relationships (QCAR) to effectively identify the relevant key role of compositions (i.e., lead compositions) of catalysts.

Comments

Reprinted with permission from ACS Combinatorial Chemistry 11 (2009): 385–392, doi:10.1021/cc800194j. Copyright 2009 American Chemical Society.

Copyright Owner
American Chemical Society
Language
en
File Format
application/pdf
Citation Information
Changwon Suh, Simone C. Sieg, Matthew J. Heying, James H. Oliver, et al.. "Visualization of High-Dimensional Combinatorial Catalysis Data" ACS Combinatorial Chemistry Vol. 11 Iss. 34 (2009) p. 385 - 392
Available at: http://works.bepress.com/james_oliver/20/