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A novel approach for screening discrete variations in organic synthesis
Department of Chemistry, University of Tromsoe.
LuleƄ University of Technology, Department of Computer Science, Electrical and Space Engineering, Signals and Systems.ORCID iD: 0000-0002-6216-6132
2001 (English)In: Journal of Chemometrics, ISSN 0886-9383, E-ISSN 1099-128X, Vol. 15, no 5, 455-474 p.Article in journal (Refereed) Published
Abstract [en]

In this paper we present a general strategy for screening discrete variations in organic synthesis. The strategy is based upon principal properties, i.e. principal component characterization of the constituents defining the reaction system. The first step is to select subsets of test items from each class of constituents defining the reaction space, i.e. substrates, reagents, solvents, catalysts, etc., so that the selected items from each class cover the properties considered. The second step is to construct a candidate matrix which contains all possible combinations of the items in the subsets. This matrix is a full multilevel factorial design. The third step is to assign a tentative model for the screening experiment and to construct the corresponding candidate model matrix. The fourth step is to select experiments to yield an experimental design that spans the variable space efficiently and that also gives good estimates of the model parameters. We present an algorithm that uses singular value decomposition to select experiments. The proposed strategy is then illustrated with an example of the Fischer indole synthesis.

Place, publisher, year, edition, pages
2001. Vol. 15, no 5, 455-474 p.
National Category
Signal Processing
Research subject
Signal Processing
Identifiers
URN: urn:nbn:se:ltu:diva-3008DOI: 10.1002/cem.634Local ID: 0c120990-6768-11db-8cbe-000ea68e967bOAI: oai:DiVA.org:ltu-3008DiVA: diva2:975863
Note
Validerad; 2001; 20061029 (ysko)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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