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RefXAS:一个X射线吸收光谱的开放访问数据库

Sebastian Paripsa¹, Abhijeet Gaur², Frank Förste³

¹Fk. 4, Physik, Bergische Universität Wuppertal, Gaußstraße 20, D-42097 Wuppertal, Germany.

Journal of synchrotron radiation

|August 27, 2024

概括

创建RefXAS数据库是为了存档X射线吸收光谱学 (XAS) 数据,确保可重现的FAIR数据原则. 它提供了一个用户友好的平台,用于提交,搜索和可视化科学数据集.

科学领域:

材料科学材料科学材料科学
物理物理学物理
化学化学化学

背景情况:

射线吸收光谱 (XAS) 是一种强大的材料特征化技术.
建立一个对XAS数据的集中,可访问的参考数据库对于科学进步至关重要.
DAPHNE4NFDI项目启动了这种资源的开发.

研究的目的:

建立RefXAS参考数据库,用于X射线吸收光谱学 (XAS) 数据.
开发一个强大的数据提交,存储和检索系统,遵循FAIR数据原则.
定义和实施质量标准,以确保数据可靠性和可重复使用性.

主要方法:

开发一个专门的网站,用于原始数据集和元数据提交.
实现对象存储,用于数据文件和元数据上传到科学目录.
基于测量模式和数据/文件格式可用性探索的自动化数据质量检查.
使用MongoDB和PostgreSQL进行元数据存储和相关的数据文件API.

主要成果:

已经成功开发了RefXAS数据库原型的第一个版本.
提供了一个用户友好的界面,具有高级搜索功能和简化上传流程.
有自动化质量标准和人工验证程序来确保数据完整性.
已经进行了对重复使用性和可重复性 (FAIR数据原则) 具有重要意义的元数据领域的探索.

结论:

该RefXAS数据库为XAS社区提供了宝贵的资源,促进数据共享和可重复性.
实施的质量控制措施和遵守FAIR数据原则提高了档案数据的可靠性和可用性.
该数据库作为未来扩展和整合更大的研究基础设施的基础.

关键词:

射线吸收细结构的X射线吸收数据格式数据格式这些都是元数据.质量控制质量控制质量控制参考数据库是指参考数据库的参考数据库.

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