Catalyst Acquisition by Data Science (CADS): a web-based catalyst informatics platform for discovering catalysts
Catalyst Acquisition by Data Science (CADS): a web-based catalyst informatics platform for discovering catalysts
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DOI：
10.1039/d0re00098a
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发表时间：
2020-05-01
影响因子：
3.9
通讯作者：
Takahashi, Keisuke
中科院分区：
文献类型：
--
作者：
Fujima, Jun;Tanaka, Yuzuru;Takahashi, Keisuke
开发了一个创新的基于网络的催化剂综合信息学平台--催化剂数据科学获取(CADS)，用于催化剂的发现和设计。该平台提供三个主要功能：用于数据共享和发布的存储库，用于探索性可视化分析的分析工作区，以及带有预先训练的机器学习模型的催化剂性能预测工具。进入这样一个平台有助于减少催化化学研究人员在试图将催化剂信息学应用于数据时所面临的进入壁垒，因为它提供了可以在一个中心空间内同时应用和容易访问的分析和可视化工具，从而有助于促进催化剂信息学的发展。开发的平台允许研究人员将数据上传和收集到平台上，并使用由交互式可视化工具和机器学习工具组成的链接工作空间系统进行数据分析，这些工具可以根据研究人员的行动实时更新。该平台还提供了一个协作空间，研究人员可以选择将他们上传的数据和结果分析发布到该平台，以便与其他用户和群体进行协作。例如，将计算机辅助设计应用于甲烷氧化偶联(OCM)数据，其中平台工具的使用揭示了隐藏在原始数据中的潜在模式和趋势。因此，拟议的平台有助于促进催化剂信息学的专家和非专家。
An innovative web-based integrated catalyst informatics platform, Catalyst Acquisition by Data Science (CADS), is developed for use towards the discovery and design of catalysts. The platform provides three main functionalities: a repository for data sharing and publishing, an analytic workspace for exploratory visual analysis, and catalyst property prediction tools with pretrained machine learning models. Access to such a platform helps decrease barriers to entry faced by researchers in catalytic chemistry when attempting to apply catalyst informatics towards data by providing analytical and visualization tools that can be simultaneously applied and easily accessed within a central space, thereby helping the advancement of catalyst informatics. The developed platform allows researchers to upload and collect data onto the platform and conduct data analysis using a system of linked workspaces consisting of interactive visualization tools and machine learning tools that simultaneously update according to the researchers' actions in real time. The platform also provides a space for collaboration where researchers can choose to publish their uploaded data and resulting analyses to the platform for collaborations with other users and groups. As an example, CADS is applied towards oxidative coupling of methane (OCM) data where use of the platform tools reveals underlying patterns and trends that are otherwise hidden within the original data. Thus, the proposed platform contributes towards the advancement of catalyst informatics for both specialists and non-specialists.