LAPSE:2024.0874v1
Published Article
LAPSE:2024.0874v1
Fluent Integration of Laboratory Data into Biocatalytic Process Simulation Using EnzymeML, DWSIM, and Ontologies
June 7, 2024
The importance of biocatalysis for ecologically sustainable syntheses in the chemical industry and for applications in everyday life is increasing. To design efficient applications, it is important to know the related enzyme kinetics; however, the measurement is laborious and error-prone. Flow reactors are suitable for rapid reaction parameter screening; here, a novel workflow is proposed including digital image processing (DIP) for the quantification of product concentrations, and the use of structured data acquisition with EnzymeML spreadsheets combined with ontology-based semantic information, leading to rapid and smooth data integration into a simulation tool for kinetics evaluation. One of the major findings is that a flexibly adaptive ontology is essential for FAIR (findability, accessibility, interoperability, reusability) data handling. Further, Python interfaces enable consistent data transfer.
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Keywords
biocatalysis, data integration, electronic laboratory notebook, ontology, process simulation
Subject
Suggested Citation
Behr AS, Surkamp J, Abbaspour E, Häußler M, Lütz S, Pleiss J, Kockmann N, Rosenthal K. Fluent Integration of Laboratory Data into Biocatalytic Process Simulation Using EnzymeML, DWSIM, and Ontologies. (2024). LAPSE:2024.0874v1
Author Affiliations
Behr AS: Laboratory of Equipment Design, Department of Biochemical and Chemical Engineering, TU Dortmund University, 44227 Dortmund, Germany [ORCID]
Surkamp J: Laboratory of Equipment Design, Department of Biochemical and Chemical Engineering, TU Dortmund University, 44227 Dortmund, Germany
Abbaspour E: Laboratory of Equipment Design, Department of Biochemical and Chemical Engineering, TU Dortmund University, 44227 Dortmund, Germany [ORCID]
Häußler M: Institute of Biochemistry and Technical Biochemistry, University of Stuttgart, 70174 Stuttgart, Germany
Lütz S: Department of Biochemical and Chemical Engineering, Chair for Bioprocess Engineering, TU Dortmund University, 44227 Dortmund, Germany [ORCID]
Pleiss J: Institute of Biochemistry and Technical Biochemistry, University of Stuttgart, 70174 Stuttgart, Germany
Kockmann N: Laboratory of Equipment Design, Department of Biochemical and Chemical Engineering, TU Dortmund University, 44227 Dortmund, Germany [ORCID]
Rosenthal K: Laboratory of Biotechnology, School of Science, Constructor University, 28759 Bremen, Germany [ORCID]
Surkamp J: Laboratory of Equipment Design, Department of Biochemical and Chemical Engineering, TU Dortmund University, 44227 Dortmund, Germany
Abbaspour E: Laboratory of Equipment Design, Department of Biochemical and Chemical Engineering, TU Dortmund University, 44227 Dortmund, Germany [ORCID]
Häußler M: Institute of Biochemistry and Technical Biochemistry, University of Stuttgart, 70174 Stuttgart, Germany
Lütz S: Department of Biochemical and Chemical Engineering, Chair for Bioprocess Engineering, TU Dortmund University, 44227 Dortmund, Germany [ORCID]
Pleiss J: Institute of Biochemistry and Technical Biochemistry, University of Stuttgart, 70174 Stuttgart, Germany
Kockmann N: Laboratory of Equipment Design, Department of Biochemical and Chemical Engineering, TU Dortmund University, 44227 Dortmund, Germany [ORCID]
Rosenthal K: Laboratory of Biotechnology, School of Science, Constructor University, 28759 Bremen, Germany [ORCID]
Journal Name
Processes
Volume
12
Issue
3
First Page
597
Year
2024
Publication Date
2024-03-16
Published Version
ISSN
2227-9717
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PII: pr12030597, Publication Type: Journal Article
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LAPSE:2024.0874v1
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doi:10.3390/pr12030597
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[v1] (Original Submission)
Jun 7, 2024
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Jun 7, 2024
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