An Experiment Planner for Parallel Multidirectional Searches Using an Automated Chemistry Workstation
| Autor: | James M. Dixon, Jonathan S. Lindsey |
|---|---|
| Rok vydání: | 2004 |
| Předmět: |
Simplex
Reflection (computer programming) Workstation 010401 analytical chemistry Simplex search Space (mathematics) Planner 01 natural sciences 0104 chemical sciences Computer Science Applications law.invention 010404 medicinal & biomolecular chemistry Medical Laboratory Technology Global optimum law Point (geometry) Algorithm computer computer.programming_language |
| Zdroj: | JALA: Journal of the Association for Laboratory Automation. 9:355-363 |
| ISSN: | 1535-5535 |
| Popis: | Automated chemical workstations capable of parallel, adaptive experimentation are well suited for performing reaction optimization. A new method for simplex-based optimization has been developed that enables multiple multidirectional search (MDS) procedures to be implemented in parallel. The MDS method employs a simplex with n + 1 points, where n is the number of dimensions or variables of the optimization. After the initial simplex is evaluated, a new simplex is generated by reflection about the one best point, where n new points are projected and all but the one best point are discarded. The MDS movements continue in the same fashion until a termination criterion is satisfied. The parallel version (PMDS') enables multiple, distinct optimizations in parallel in a single search space to find the global optimum, or individual optimizations in parallel of multiple independent search spaces. The PMDS' method is complementary to the parallel Simplex search method, in which only one new point is projected to generate a new simplex in each cycle of experimentation. |
| Databáze: | OpenAIRE |
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