A Database and Repository for Catalysis Data in NOMAD
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2025
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| _version_ | 1866902118032474112 |
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| author | Schumann, Julia Götte, Michael Nässtrom, Hampus Himanen, Lauri Moshantaf, Abdulrhman Scheidgen, Markus Márquez, José A. Trunschke, Annette |
| author_facet | Schumann, Julia Götte, Michael Nässtrom, Hampus Himanen, Lauri Moshantaf, Abdulrhman Scheidgen, Markus Márquez, José A. Trunschke, Annette |
| contents | In the era of big data and open science, effective research data management (RDM) is essen-tial for scientific progress and collaboration.[1] However, experimental catalysis research lags behind other disciplines, due to the prevalence of custom-built equipment dominating in the laboratories, individualized research questions and procedures, and complex data structures. The lack of community-wide standards hinders the comparison of catalysis data generated in different laboratories and the application of machine learning models that require large da-tasets.[2] Here, we present a RDM solution developed in FAIRmat within the context of exper-imental catalysis research, emphasizing the role of structured data and open repositories in enhancing data sharing, reuse, and reproducibility. The RDM solution is based on the software NOMAD, a versatile platform for managing mate-rials research data.[3] We have developed a plugin that enables NOMAD to handle catalysis data. This plugin provides two main functionalities: i) schemas to structure and upload cataly-sis data and domain-specific metadata, and ii) an app to visualize, summarize, and browse existing entries. For each entry, an underlying schema needs to be selected, and data and metadata can be filled either manually directly in the graphical user interface (GUI) or, preferably for larger da-tasets, by uploading pre-structured tables in CSV or XLSX format or directly in JSON files. Using these schemas ensures that the data is consistently formatted and can be easily ana-lyzed with the tools available in NOMAD. By linking the terms in the schema with definitions in the community-developed vocabulary Voc4Cat,[4] an initiative by NFDI4Cat, we aim to en-hance interoperability and facilitate data exchange across different research groups. The NOMAD catalysis app is designed to visualize and interact with uploaded catalysis data. This tool acts as a search filter, and visualization interface in one. Users can filter data by vari-ous parameters, including catalysts, reactions, and reaction conditions. One of the most pow-erful features of the app are the interactive scatterplots that display critical catalyst properties such as conversion and selectivity. Users can customize these plots, with the ability to directly inspecting the original data entry just by clicking on a data point. The NOMAD catalysis plugin is designed to be user-friendly, ensuring that researchers can easily upload, manage, and analyze their data and addresses a critical need for standardized data structures and open repositories. By providing a comprehensive and intuitive platform, we aim to lower the barriers to data sharing and collaboration, ultimately accelerating scientific discovery in catalysis. |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_16736304 |
| institution | Zenodo |
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| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | A Database and Repository for Catalysis Data in NOMAD Schumann, Julia Götte, Michael Nässtrom, Hampus Himanen, Lauri Moshantaf, Abdulrhman Scheidgen, Markus Márquez, José A. Trunschke, Annette Research Data Management Database Repository NOMAD Catalysis Heterogeneous Catalysis In the era of big data and open science, effective research data management (RDM) is essen-tial for scientific progress and collaboration.[1] However, experimental catalysis research lags behind other disciplines, due to the prevalence of custom-built equipment dominating in the laboratories, individualized research questions and procedures, and complex data structures. The lack of community-wide standards hinders the comparison of catalysis data generated in different laboratories and the application of machine learning models that require large da-tasets.[2] Here, we present a RDM solution developed in FAIRmat within the context of exper-imental catalysis research, emphasizing the role of structured data and open repositories in enhancing data sharing, reuse, and reproducibility. The RDM solution is based on the software NOMAD, a versatile platform for managing mate-rials research data.[3] We have developed a plugin that enables NOMAD to handle catalysis data. This plugin provides two main functionalities: i) schemas to structure and upload cataly-sis data and domain-specific metadata, and ii) an app to visualize, summarize, and browse existing entries. For each entry, an underlying schema needs to be selected, and data and metadata can be filled either manually directly in the graphical user interface (GUI) or, preferably for larger da-tasets, by uploading pre-structured tables in CSV or XLSX format or directly in JSON files. Using these schemas ensures that the data is consistently formatted and can be easily ana-lyzed with the tools available in NOMAD. By linking the terms in the schema with definitions in the community-developed vocabulary Voc4Cat,[4] an initiative by NFDI4Cat, we aim to en-hance interoperability and facilitate data exchange across different research groups. The NOMAD catalysis app is designed to visualize and interact with uploaded catalysis data. This tool acts as a search filter, and visualization interface in one. Users can filter data by vari-ous parameters, including catalysts, reactions, and reaction conditions. One of the most pow-erful features of the app are the interactive scatterplots that display critical catalyst properties such as conversion and selectivity. Users can customize these plots, with the ability to directly inspecting the original data entry just by clicking on a data point. The NOMAD catalysis plugin is designed to be user-friendly, ensuring that researchers can easily upload, manage, and analyze their data and addresses a critical need for standardized data structures and open repositories. By providing a comprehensive and intuitive platform, we aim to lower the barriers to data sharing and collaboration, ultimately accelerating scientific discovery in catalysis. |
| title | A Database and Repository for Catalysis Data in NOMAD |
| topic | Research Data Management Database Repository NOMAD Catalysis Heterogeneous Catalysis |
| url | https://doi.org/10.5281/zenodo.16736304 |