Addressing standardization and semantics in an electronic lab notebook for multidisciplinary use: LabIMotion

IF 7.1 2区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
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.

在多学科使用的电子实验笔记本中处理标准化和语义:LabIMotion
这项工作提出了化学电子实验室笔记本(ELN)的LabIMotion扩展,扩展了其从有机化学到支持跨学科研究的能力,并使工作流程的描述成为可能。LabIMotion通过引入跨三个级别(元素、段和数据集)的可定制组件来增强文档,从而实现数据的灵活、分层组织和重用。通过集成到本体的链接,扩展确保了精确的、机器可读的数据,促进了互操作性和对FAIR原则的遵守。该扩展具有直观,用户友好的界面,允许研究人员通过利用一组可定制的通用方法轻松创建新的ELN内容。科学家可以设置新的数据字段,可以链接数据字段,或者建立工作流,扩展将这些需求直接转换为可用的功能。通过这种高度的灵活性,可以满足广泛的特定研究需求。LabIMotion Hub在分发和更新组件、促进标准化和支持科学社区内的协作开发方面起着至关重要的作用。这些进步显著提高了ELN在不同研究学科之间的适应性、可用性和相关性。这项工作展示了如何设计研究数据管理系统来支持化学研究中的学科特定要求,同时提供高度的灵活性和互操作性来处理跨学科工作。开发的软件LabIMotion提供了一种通用的方法,可以将新颖的研究方面集成到研究数据环境中,促进自下而上的过程来定义模式和标准化科学工作流程。特别是,该软件支持社区驱动的扩展,结合内容的清晰定义及其对本体术语的分配,为创建适合科学环境复杂性的适应性工具提供了独特的优势。
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来源期刊
Journal of Cheminformatics
Journal of Cheminformatics CHEMISTRY, MULTIDISCIPLINARY-COMPUTER SCIENCE, INFORMATION SYSTEMS
CiteScore
14.10
自引率
7.00%
发文量
82
审稿时长
3 months
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.
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