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聚合物纳米复合材料数据:管理、框架、获取以及发现与设计的潜力。

Polymer Nanocomposite Data: Curation, Frameworks, Access, and Potential for Discovery and Design.

作者信息

Brinson L Catherine, Deagen Michael, Chen Wei, McCusker James, McGuinness Deborah L, Schadler Linda S, Palmeri Marc, Ghumman Umar, Lin Anqi, Hu Bingyin

机构信息

Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, United States.

Department of Mechanical Engineering, University of Vermont, Burlington, Vermont 05405, United States.

出版信息

ACS Macro Lett. 2020 Aug 18;9(8):1086-1094. doi: 10.1021/acsmacrolett.0c00264. Epub 2020 Jul 14.

DOI:10.1021/acsmacrolett.0c00264
PMID:35653211
Abstract

With the advent of the materials genome initiative (MGI) in the United States and a similar focus on materials data around the world, a number of materials data resources and associated vocabularies, tools, and repositories have been developed. While the majority of systems focus on slices of computational data with an emphasis on metallic alloys, NanoMine is an open source platform with the goal of curating and storing widely varying experimental data on polymer nanocomposites (polymers doped with nanoparticles) and providing access to characterization and analysis tools with the long-term objective of promoting facile nanocomposite design. Data on over 2500 samples from the literature and individual laboratories has been curated to date into NanoMine, including 230 samples from the papers bound in this virtual issue. This virtual issue represents an experiment of the flexibility of the data repository to capture the unique experimental metadata requirements of many data sets at one time and to challenge the authors to participate in the curation of their research data associated with a given publication. In principle, NanoMine offers a FAIR platform in which data published in papers becomes directly indable and ccessible via simple search tools, with open metadata standards that are nteroperable with larger materials data registries, and allows easy euse of data, e.g. benchmarking against new results. Our hope is that with time, platforms such as this one could capture much of the newly published data on materials and form nodes in an interconnected materials data ecosystem which would allow researchers to robustly archive their data, add to the growing body of readily accessible data, and enable new forms of discovery by application of data analysis and design tools.

摘要

随着美国材料基因组计划(MGI)的出现以及全球对材料数据的类似关注,已经开发了许多材料数据资源以及相关的词汇表、工具和存储库。虽然大多数系统专注于计算数据的各个方面,重点是金属合金,但NanoMine是一个开源平台,其目标是整理和存储关于聚合物纳米复合材料(掺杂有纳米颗粒的聚合物)的广泛多样的实验数据,并提供对表征和分析工具的访问,其长期目标是促进便捷的纳米复合材料设计。迄今为止,来自文献和各个实验室的2500多个样本的数据已被整理到NanoMine中,包括本期虚拟专刊中收录论文的230个样本。本期虚拟专刊代表了一次关于数据存储库灵活性的实验,以一次性捕捉许多数据集独特的实验元数据要求,并促使作者参与整理与其特定出版物相关的研究数据。原则上,NanoMine提供了一个符合FAIR原则的平台,其中发表在论文中的数据可通过简单的搜索工具直接被索引和访问,具有与更大的材料数据注册库可互操作的开放元数据标准,并允许轻松地重复使用数据,例如与新结果进行对比。我们希望随着时间的推移,这样的平台能够捕捉到大部分新发表的材料数据,并在一个相互连接的材料数据生态系统中形成节点,这将使研究人员能够稳健地存档他们的数据,为不断增长的易于获取的数据做出贡献,并通过应用数据分析和设计工具实现新的发现形式。

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