Optimal Optimisation in Chemometrics
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RU Radboud Universiteit Nijmegen, 24 juni 2004
Promotor : Buydens, L.M.C. Co-promotor : Wehrens, H.R.M.J.
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The use of global optimisation methods is not straightforward, especially for the more difficult optimisation problems. Solutions have to be found for items such as the evaluation function, representation, step function and meta-parameters, before any useful results can be obtained. This thesis aims at investigating and improving the use of global optimisation algorithms. In particular, this thesis will focus at three specific problems which are associated with global optimisation. (1) It aims at finding a similarity criterion which deals with the problem of correctly comparing spectra when many shifted peaks are present and that can be used as an evaluation function for optimisation purposes. (2) TS is a relatively new optimisation technique with different characteristics compared to SA and GA's. By implementing TS to solve several chemical optimisation problems, this thesis investigates the properties and the possibilities of TS. (3) Unfortunately, for all three methods, there exists no standard recipe on how or when to use SA, GA's or TS. By studying and solving several chemical optimisation problems, a third goal is to detect guidelines on how and when to use global optimisation algorithms
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