Improvement of data and metadata quality in catalysis research: A use case-driven methodology

IF 5.2 2区 化学 Q1 CHEMISTRY, APPLIED Catalysis Today Pub Date : 2024-10-29 DOI:10.1016/j.cattod.2024.115111
Nadiia Huskova, Yuliia Dikova, Taras Petrenko, Thomas Bönisch
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Abstract

The goal of the NFDI4Cat project is to establish a National Research Data Infrastructure for catalysis research in Germany that ensures the data and metadata collected and shared by researchers are of high quality and adhere to established standards. To achieve this goal, a comprehensive use case (UC) collection methodology has been developed. The methodology is based on the collection and analysis of use cases for research workflows and data therein provided by the researchers working in the field of catalysis. The proposed methodology includes detailed guidelines for the information collected within a particular UC, ensuring that it is relevant, accurate and complete. The collected UC data are then evaluated based on established criteria for data and metadata quality. Any identified issues are addressed through the collaboration with the respective researchers, to ensure that the use cases meet the required standards. The collected use cases are then standardized, which in particular includes mapping the data and metadata to relevant ontologies and vocabularies, as well as ensuring consistency across different use cases. The standardization process is coupled with a semantic representation of metadata within the Resource Description Framework (RDF) followed by appropriate extension of the ontology being developed. The semantic framework allows for easy integration and cross-referencing of data. It ensures that the data are machine-readable, linked, and can be easily integrated with other datasets, making it more discoverable and useful for the catalysis research community. Within the project, special attention is paid on the collection of UCs from different fields, including biocatalysis, homogeneous catalysis, and heterogeneous catalysis. This will provide a comprehensive representation of the metadata related to catalysis. The proposed methodology serves as a valuable resource for the catalysis research community, promoting adherence to established standards and ensuring that the data and metadata shared by researchers are of high quality.
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提高催化研究的数据和元数据质量:用例驱动方法
NFDI4Cat 项目的目标是为德国的催化研究建立国家研究数据基础设施,确保研究人员收集和共享的数据和元数据具有高质量并符合既定标准。为实现这一目标,我们开发了一套全面的用例 (UC) 收集方法。该方法基于对催化领域研究人员提供的研究工作流程和数据用例的收集和分析。建议的方法包括在特定 UC 中收集信息的详细指南,以确保信息的相关性、准确性和完整性。然后,根据既定的数据和元数据质量标准对收集到的统一数据中心数据进行评估。任何发现的问题都将通过与相关研究人员的合作加以解决,以确保用例符合规定的标准。然后对收集到的用例进行标准化,其中特别包括将数据和元数据映射到相关本体和词汇表,以及确保不同用例之间的一致性。标准化过程与资源描述框架(RDF)中的元数据语义表示相结合,然后对正在开发的本体进行适当扩展。语义框架便于数据的整合和交叉引用。它确保了数据的机器可读性和链接性,并可与其他数据集轻松整合,使数据更易于发现,对催化研究界更有用。在该项目中,特别注重收集不同领域的统一用户数据,包括生物催化、均相催化和异相催化。这将提供与催化相关的元数据的全面表述。建议的方法可作为催化研究界的宝贵资源,促进对既定标准的遵守,确保研究人员共享的数据和元数据具有高质量。
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来源期刊
Catalysis Today
Catalysis Today 化学-工程:化工
CiteScore
11.50
自引率
3.80%
发文量
573
审稿时长
2.9 months
期刊介绍: Catalysis Today focuses on the rapid publication of original invited papers devoted to currently important topics in catalysis and related subjects. The journal only publishes special issues (Proposing a Catalysis Today Special Issue), each of which is supervised by Guest Editors who recruit individual papers and oversee the peer review process. Catalysis Today offers researchers in the field of catalysis in-depth overviews of topical issues. Both fundamental and applied aspects of catalysis are covered. Subjects such as catalysis of immobilized organometallic and biocatalytic systems are welcome. Subjects related to catalysis such as experimental techniques, adsorption, process technology, synthesis, in situ characterization, computational, theoretical modeling, imaging and others are included if there is a clear relationship to catalysis.
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