Journal
APPLIED CATALYSIS A-GENERAL
Volume 381, Issue 1-2, Pages 197-208Publisher
ELSEVIER
DOI: 10.1016/j.apcata.2010.04.012
Keywords
QSAR; QSPR; Descriptors; Catalysts; High-throughput; Data mining
Categories
Funding
- Spanish government [MAT 2003-07945-C02-01, FPU AP2003-4635]
- EU Commission
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In this manuscript, a strategy is presented that focuses on the maximization of the information retrieve by balancing the use of HT technology and other highly informative but time consuming sources. The methodology is applied to the epoxidation of a model olefin with organic peroxides, using titanium grafted on MCM-41 and ITQ-2 as catalysts for the reaction. The presented work represents a contribution in the research methodology for heterogeneous catalytic studies, where HT and data mining are used in close collaboration with characterization, computational chemistry, and quantitative structure activity and property relationship (QSAR/QSPR) analyses. It is shown how such an overlapping of the different disciplines results in greater benefits from the point of view of saving experiments and knowledge acquisition, so that main properties of the catalysts can be optimized in a rational way using an automated strategy. (C) Published by Elsevier B.V.
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