Application of Data Mining and Evolutionary Optimization in Catalyst Discovery and High‐Throughput Experimentation – Techniques, Strategies, and Software

Ohrenberg, Arne; Törne, Christian von; Schuppert, Andreas; Knab, Bernhard

doi:10.1002/qsar.200420059

Cited by 18 publications

(8 citation statements)

References 13 publications

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“…This review also provides a large bibliography for data mining in HTE, including textbooks that provide theoretical background. Ohrenberg et al [103] have reported how data mining and evolutionary optimization can be used to increase the efficiency of material searches in high-dimensional parameter spaces. The authors used different data-mining techniques, such as clustering, correlation analysis, and decision trees, in combination with evolutionary strategies for materials optimization.…”

Section: Reviewsmentioning

confidence: 99%

Combinatorial and High‐Throughput Materials Science

2007

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There is increasing acceptance of high-throughput technologies for the discovery, development, and optimization of materials and catalysts in industry. Over the years, the relative synchronous development of technologies for parallel synthesis and characterization has been accompanied by developments in associated software and information technologies. This Review aims to provide a comprehensive overview on the state of the art of the field by selected examples. Technologies developed to aid research on complex materials are covered as well as databases, design of experiment, data-mining technologies, modeling approaches, and evolutionary strategies for development. Different methods for parallel synthesis provide single sample libraries, gradient libraries for electronic or optical materials, similar to polymers and catalysts, and products produced through formulation strategies. Many examples illustrate the variety of isolated solutions and document the barely recognized variety of new methods for the synthesis and analysis of almost any material. The Review ends with a summary of success stories and statements on still-present problems and future tasks.

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Section: Reviewsmentioning

confidence: 99%

Combinatorial and High‐Throughput Materials Science

2007

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“…Fig. 9 represents a screenshot of an OptiCat workflow that utilizes a Genetic Algorithm (GA) [18][19][20][21]. The definition of the parameter space, like variable names and limits, and the configuration settings are set from the main OptiCat user interface.…”

Section: Integration Of Opticat Applicationmentioning

confidence: 99%

Development of an Integrated Informatics Toolbox: HT Kinetic and Virtual Screening

Farrusseng¹,

Clerc²,

Mirodatos³

et al. 2007

CCHTS

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We discuss thoroughly aspects and issues for the development of a bespoke, but generic, electronic infrastructure designed to cope with the dynamic in high-throughput experimentation and knowledge management, is applicable to large or contract research organizations. We present the first generation of an informatics platform developed for TOPCOMBI, a research project funded by the European Commission for Nanotechnology and Nanoscience. It is composed by an infrastructure and a collection of modules dealing with laboratory analytics, robotics, data handling and analytics, optimization, in-database processing and visualization, which are developed collegially by the partners of the Consortium. This best-of-breed informatics system enables the capture and the re-usage of processes and methodologies, i.e. process and data flows, using the workflow paradigm. Complex workflows designed by power users can be eventually used by either other domain experts or by novices through a web portal. Workflows can also be run interactively to allow visual analytics for instance, or automatically. We present two case studies dealing with the kinetic study of glycerol catalytic oxidation using parallel equipments, and a novel, fully integrated QSAR applied in heterogeneous catalysis, respectively.

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“…This review also provides a large bibliography for data mining in HTE, including textbooks that provide theoretical background. Ohrenberg et al 103. have reported how data mining and evolutionary optimization can be used to increase the efficiency of material searches in high‐dimensional parameter spaces.…”

Section: Computational Toolsmentioning

confidence: 99%

Vascular Access Simplified. A. H. Davies and C. P. Gibbons (eds). 148×209 mm. Pp. 246. Illustrated. 2007. tfm. Publishing Ltd: Shrewsbury. £30·00

Bockel

2007

British Journal of Surgery

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There is increasing acceptance of high‐throughput technologies for the discovery, development, and optimization of materials and catalysts in industry. Over the years, the relative synchronous development of technologies for parallel synthesis and characterization has been accompanied by developments in associated software and information technologies. This Review aims to provide a comprehensive overview on the state of the art of the field by selected examples. Technologies developed to aid research on complex materials are covered as well as databases, design of experiment, data‐mining technologies, modeling approaches, and evolutionary strategies for development. Different methods for parallel synthesis provide single sample libraries, gradient libraries for electronic or optical materials, similar to polymers and catalysts, and products produced through formulation strategies. Many examples illustrate the variety of isolated solutions and document the barely recognized variety of new methods for the synthesis and analysis of almost any material. The Review ends with a summary of success stories and statements on still‐present problems and future tasks.

show abstract

Application of Data Mining and Evolutionary Optimization in Catalyst Discovery and High‐Throughput Experimentation – Techniques, Strategies, and Software

Cited by 18 publications

References 13 publications

Combinatorial and High‐Throughput Materials Science

Combinatorial and High‐Throughput Materials Science

Development of an Integrated Informatics Toolbox: HT Kinetic and Virtual Screening

Vascular Access Simplified. A. H. Davies and C. P. Gibbons (eds). 148×209 mm. Pp. 246. Illustrated. 2007. tfm. Publishing Ltd: Shrewsbury. £30·00

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