基于语义Wiki的开放化学知识库的实现

IF 7.1 2区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Charlotte Neidiger, Tarek Saier, Kai Kühn, Victor Larignon, Michael Färber, Claudia Bizzarri, Helena Šimek Tosino, Laura Holzhauer, Michael Erdmann, An Nguyen, Dean Harvey, Pierre Tremouilhac, Claudia Kramer, Daniel Hansch, Fabian Schönle, Jana Alpin, Maximilian Hartmann, Jérome Wagner, Nicole Jung, Stefan Bräse
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引用次数: 0

摘要

在这项工作中,开发了一个开放化学知识库的概念,将化学研究成果集成到一个协作可用的平台中。为了实现这一目标,我们增强了Semantic MediaWiki (SMW)来支持出版物中化学数据的收集和结构化摘要。我们实现了以机器可读格式捕获化学结构的工具,并设计了数据表格和数据模型,以确保研究结果的标准化输入和组织。这些增强功能允许在可扩展的Wiki环境中进行有效的数据比较和上下文分析。通过组织和比较“均相光催化系统中二氧化碳的减少”领域的研究,该平台的使用得到了具体证明,展示了其显著增强研究成果协作收集的潜力。这项工作展示了通过开放数据库协作收集和管理化学领域特定学科知识的方法。通过将化学信息学工具集成到Semantic Mediawiki中,建立知识数据库的成熟技术可以系统地用于化学社区。化学特定工作流程和表单的集成允许将当前研究的数据与原始来源的链接进行映射。这项工作的目的是展示如何在不使用商业系统的情况下填补科学家信息系统的空白。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Implementation of an open chemistry knowledge base with a Semantic Wiki
In this work, a concept for an open chemistry knowledge base was developed to integrate chemical research results into a collaboratively usable platform. To achieve this, we enhanced Semantic MediaWiki (SMW) to support the collection and structured summary of chemical data contained in publications. We implemented tools for capturing chemical structures in machine-readable formats and designed data forms along with a data model to ensure standardized input and organization of research results. These enhancements allow for effective data comparison and contextual analysis within an expandable Wiki environment. The use of the platform was specifically demonstrated by organizing and comparing research in the area of “CO2 reduction in homogeneous photocatalytic systems,” showcasing its potential to significantly enhance the collaborative collection of research outcomes. Scientific contribution This work shows ways to collaboratively collect and manage subject-specific knowledge in the domain of chemistry via an open database. By integrating cheminformatic tools into Semantic Mediawiki, an established technology for building knowledge databases is made systematically usable for the chemical community. The integration of chemistry-specific workflows and forms allows the mapping of data from current research with links to the original sources. This work is intended to show how gaps in the information system of scientists can be closed without having to use commercial systems.
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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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