Chia-Lin Lin, Pei-Chi Huang, Christof Wöll, Patrick Théato, Christian Kübel, Lena Pilz, Nicole Jung, Stefan Bräse
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引用次数: 0
Abstract
This work presents the LabIMotion extension for the Chemotion Electronic Lab Notebook (ELN), expanding its capabilities from organic chemistry to support interdisciplinary research and enabling the description of workflows. LabIMotion enhances documentation by introducing customizable components structured across three levels—Elements, Segments, and Datasets—enabling flexible, hierarchical organization and reuse of data. Through the integration of links to ontologies, the extension ensures precise, machine-readable data, promoting interoperability and adherence to FAIR principles. The extension features an intuitive, user-friendly interface that allows researchers to easily create new ELN content by leveraging a set of customizable, generic methods. Scientists can set up new data fields, can link data fields, or establish workflows, and the extension translates those needs directly into usable functionality at their command. Through this high degree of flexibility, a wide range of specific research needs can be met. The LabIMotion Hub plays a crucial role in distributing and updating components, fostering standardization, and enabling collaborative development within scientific communities. These advancements significantly improve the ELN's adaptability, usability, and relevance across various research disciplines.
Scientific contribution
This work demonstrates how research data management systems can be designed to support discipline-specific requirements in chemistry research while offering a high flexibility and interoperability to deal with interdisciplinary work. The developed software, LabIMotion, offers a versatile approach for integrating novel research aspects into a research data environment, fostering bottom-up processes for defining schemas and standardizing scientific workflows. In particular, the software’s support for community-driven extensions, combined with a clear definition of content and its assignment to ontology terms, provides unique advantages for creating adaptable tools suited to the complexities of the scientific environment.
期刊介绍:
Journal of Cheminformatics is an open access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling.
Coverage includes, but is not limited to:
chemical information systems, software and databases, and molecular modelling,
chemical structure representations and their use in structure, substructure, and similarity searching of chemical substance and chemical reaction databases,
computer and molecular graphics, computer-aided molecular design, expert systems, QSAR, and data mining techniques.