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dc.contributor.author
Fink, Michael J.
dc.contributor.author
Rial, Daniela Veronica
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Kapitanova, Petra
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Lengar, Alenka
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Rehdorf, Jessica
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Cheng, Qiong
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Rudroff, Florian
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Mihovilovic, Marko D.
dc.date.available
2023-05-29T17:33:31Z
dc.date.issued
2012-12
dc.identifier.citation
Fink, Michael J.; Rial, Daniela Veronica; Kapitanova, Petra; Lengar, Alenka; Rehdorf, Jessica; et al.; Quantitative comparison of chiral catalysts selectivity and performance: A generic concept illustrated with cyclododecanone monooxygenase as baeyer-villiger biocatalyst; Wiley VCH Verlag; Advanced Synthesis & Catalysis (print); 354; 18; 12-2012; 3491-3500
dc.identifier.issn
1615-4150
dc.identifier.uri
http://hdl.handle.net/11336/198840
dc.description.abstract
Contribución equivalente como primer autor: Fink, Michael J. y Rial, Daniela V. Within this work a generic tool for chiral catalyst evaluation is established based on the application-oriented properties activity and selectivity; the concept aims at quantitatively comparing catalyst performance in general on a multitude of substrates. It is designed and intended to serve as decision guidance for challenges in catalysis and comprehensible information extraction from already recorded but unrefined data sets. The underlying algorithm assigns function points to catalytic entities via a statistically solid model possessing high flexibility and generates a relative ranking. This is coupled to an automated iterative refinement process towards maximum information content of results employing Shannon entropy optimization. Consequently, the developed workflow facilitates high distinguishability between catalysts even in low-scattering data sets. The numerical ranking is complemented by a clearly arranged graphic representation permitting facile and reliable visual interpretation of generality or niche capabilities of catalysts. Usefulness of the title concept is demonstrated by the performance evaluation of cyclododecanone monooxygenase, a highly versatile Baeyer-Villiger enzyme. To retain broad applicability, an open-source MATLAB® script is provided in electronic form.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Wiley VCH Verlag
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
ASYMMETRIC SYNTHESIS
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BIOCATALYSIS
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CATALYST EVALUATION
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FUNCTION POINT ANALYSIS
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SHANNON ENTROPY
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Química Orgánica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
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Otros Tópicos Biológicos
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Ciencias Biológicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Quantitative comparison of chiral catalysts selectivity and performance: A generic concept illustrated with cyclododecanone monooxygenase as baeyer-villiger biocatalyst
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-05-29T13:52:42Z
dc.journal.volume
354
dc.journal.number
18
dc.journal.pagination
3491-3500
dc.journal.pais
Alemania
dc.journal.ciudad
Weinheim
dc.description.fil
Fil: Fink, Michael J.. Vienna University of Technology; Austria
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Fil: Rial, Daniela Veronica. Consejo Nacional de Investigaciones Científicas y Técnicas Centro Científico Tecnológico - CONICET -Rosario. Instituto de Biologia Molecular y Celular de Rosario; Argentina
dc.description.fil
Fil: Kapitanova, Petra. Vienna University of Technology; Austria
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Fil: Lengar, Alenka. Institute Of Applied Synthetic Chemistry; Austria
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Fil: Rehdorf, Jessica. ERNST MORITZ ARNDT UNIVERSITÄT GREIFSWALD (UG);
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Fil: Cheng, Qiong. No especifíca;
dc.description.fil
Fil: Rudroff, Florian. Vienna University of Technology; Austria
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Fil: Mihovilovic, Marko D.. Vienna University of Technology; Austria
dc.journal.title
Advanced Synthesis & Catalysis (print)
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/full/10.1002/adsc.201200453
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/adsc.201200453
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