NanoMine schema: An extensible data representation for polymer nanocomposites
NanoMine schema: An extensible data representation for polymer nanocomposites
复制标题
DOI：
10.1063/1.5046839
复制
发表时间：
2018-11-01
期刊：
影响因子：
6.1
通讯作者：
Brinson, L. Catherine
中科院分区：
文献类型：
--
作者：
Zhao, He;Wang, Yixing;Brinson, L. Catherine
聚合物纳米复合材料由聚合物基体和至少一维尺寸小于100纳米（nm）的填料组成[L. Schadler等人，Jom 59（3），53 - 60（2007）]。构建聚合物纳米复合材料有效数据资源的一个关键挑战是建立所有相关参数及其相互关系的一致，连贯和清晰的数据表示。数据资源必须解决（1）用于表示、保存和访问数据的数据表示（例如，在诸如数据库管理系统的数据资源中使用的数据模式），（2）数据贡献和上载（例如，用户可以用来输入数据的MS Excel模板文件），（3）以计算可访问的形式的概念和知识建模（例如，知识图和本体的生成），以及（4）最终用于新材料发现的数据分析和挖掘。本文解决了前三个问题，为丰富，细致入微的数据分析铺平了道路。我们提出的NanoMine聚合物纳米复合材料的模式作为一个基于XML的数据模式，设计用于纳米复合材料的数据表示和分布，并讨论其关系到一个更高层次的聚合物数据核心与其他集中的材料数据的努力。我们还展示了方面的数据输入在一个可访问的方式与XML模式一致，并讨论了我们的映射和增强方法，以提供一个更全面的表示形式的本体和本体启用的知识图框架的纳米聚合物系统。模式和本体及其与并行材料标准的易访问性和兼容性为数据存储和搜索、定制可视化以及用于材料发现和设计的机器学习工具提供了平台。(C)2018年作者。
Polymer nanocomposites consist of a polymer matrix and fillers with at least one dimension below 100 nanometers (nm) [L. Schadler et al., Jom 59(3), 53-60 (2007)]. A key challenge in constructing an effective data resource for polymer nanocomposites is building a consistent, coherent, and clear data representation of all relevant parameters and their interrelationships. The data resource must address (1) data representation for representing, saving, and accessing the data (e.g., a data schema used in a data resource such as a database management system), (2) data contribution and uploading (e.g., an MS Excel template file that users can use to input data), (3) concept and knowledge modeling in a computationally accessible form (e.g., generation of a knowledge graph and ontology), and (4) ultimately data analytics and mining for new materials discovery. This paper addresses the first three issues, paving the way for rich, nuanced data analysis. We present the NanoMine polymer nanocomposite schema as an XML-based data schema designed for nanocomposite materials data representation and distribution and discuss its relationship to a higher level polymer data core consistent with other centralized materials data efforts. We also demonstrate aspects of data entry in an accessible manner consistent with the XML schema and discuss our mapping and augmentation approach to provide a more comprehensive representation in the form of an ontology and an ontology-enabled knowledge graph framework for nanopolymer systems. The schema and ontology and their easy accessibility and compatibility with parallel material standards provide a platform for data storage and search, customized visualization, and machine learning tools for material discovery and design. (C) 2018 Author(s).