PolyDAT: A Generic Data Schema for Polymer Characterization
PolyDAT: A Generic Data Schema for Polymer Characterization
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DOI：
10.1021/acs.jcim.1c00028
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发表时间：
2021-02-22
影响因子：
5.6
通讯作者：
Olsen，Bradley D.
中科院分区：
文献类型：
--
作者：
Lin，Tzyy-Shyang;Rebello，Nathan J.;Olsen，Bradley D.
聚合物是代表不同分子分布的随机材料。一般来说，为了量化分布，聚合物研究人员依赖于一系列的化学表征，每一个都揭示了分布的部分信息。然而，在实践中，所执行的准确的表征集，以及如何聚合和报告表征数据，在聚合物社区中很大程度上是不标准的。这种情况使得聚合物表征数据高度分散，从而大大减缓了聚合物信息学的发展。在这项工作中，提出了如何组织结构表征数据的建议。为了确保系统可以普遍地应用于整个聚合物社区，所提出的模式PolyDAT被设计为包含一个最小的一致的词汇集，这些词汇集在不同的领域中是通用的。与大多数化学模式不同的是，它们只包含与感兴趣的物种相关的数据，PolyDAT部署了一个多物种反应网络结构，其中收集了相关物种的每个特征，以提供感兴趣的聚合物物种的最全面的概况。PolyDAT没有维护可用表征技术的全面列表，而是提供了一些通用模板，这些模板与实验惯例密切相关，并涵盖了大多数类型的常见表征技术。这为开发和包含新的测量方法提供了灵活性。通过提供数字化数据的标准格式，PolyDAT不仅可以作为BigSMILES的扩展，提供必要的定量信息，还可以作为研究人员共享聚合物表征数据的标准渠道。
Polymers are stochastic materials that represent distributions of different molecules. In general, to quantify the distribution, polymer researchers rely on a series of chemical characterizations that each reveal partial information on the distribution. However, in practice, the exact set of characterizations that are carried out, as well as how the characterization data are aggregated and reported, is largely nonstandard across the polymer community. This scenario makes polymer characterization data highly disparate, thereby significantly slowing down the development of polymer informatics. In this work, a proposal on how structural characterization data can be organized is presented. To ensure that the system can apply universally across the entire polymer community, the proposed schema, PolyDAT, is designed to embody a minimal congruent set of vocabulary that is common across different domains. Unlike most chemical schemas, where only data pertinent to the species of interest are included, PolyDAT deploys a multi-species reaction network construct, in which every characterization on relevant species is collected to provide the most comprehensive profile on the polymer species of interest. Instead of maintaining a comprehensive list of available characterization techniques, PolyDAT provides a handful of generic templates, which align closely with experimental conventions and cover most types of common characterization techniques. This allows flexibility for the development and inclusion of new measurement methods. By providing a standard format to digitalize data, PolyDAT serves not only as an extension to BigSMILES that provides the necessary quantitative information but also as a standard channel for researchers to share polymer characterization data.