Aurich Dagny, Schymanski Emma L, de Jesus Matias Flavio, Thiessen Paul A, Pang Jun
Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, 6 Avenue du Swing, Belvaux L-4367, Luxembourg.
Faculty of Science, Technology and Medicine (FSTM), University of Luxembourg, 6 Avenue de la Fonte, L-4364 Esch-sur-Alzette, Luxembourg.
Environ Sci Technol Lett. 2024 Aug 30;11(10):1046-1052. doi: 10.1021/acs.estlett.4c00560. eCollection 2024 Oct 8.
Understanding historical chemical usage is crucial for assessing current and past impacts on human health and the environment and for informing future regulatory decisions. However, past monitoring data are often limited in scope and number of chemicals, while suitable sample types are not always available for remeasurement. Data-driven cheminformatics methods for patent and literature data offer several opportunities to fill this gap. The were developed as an interactive, open source tool for visualizing patent and literature trends over time, inspired by the global warming and biodiversity stripes. This paper details the underlying code and data sets behind the visualization, with a major focus on the patent data sourced from PubChem, including patent origins, uses, and countries. Overall trends and specific examples are investigated in greater detail to explore both the promise and caveats that such data offer in assessing the trends and patterns of chemical patents over time and across different geographic regions. Despite a number of potential artifacts associated with patent data extraction, the integration of cheminformatics, statistical analysis, and data visualization tools can help generate valuable insights that can both illuminate the chemical past and potentially serve toward an early warning system for the future.
了解历史化学物质使用情况对于评估当前和过去对人类健康与环境的影响以及为未来监管决策提供信息至关重要。然而，过去的监测数据在化学物质的范围和数量上往往有限，同时并非总能获得合适的样本类型进行重新测量。针对专利和文献数据的数据驱动化学信息学方法为填补这一空白提供了多种机会。[具体工具名称]是作为一种交互式开源工具开发的，用于可视化专利和文献随时间的趋势，其灵感来源于全球变暖和生物多样性条纹。本文详细介绍了可视化背后的基础代码和数据集，主要关注源自PubChem的专利数据，包括专利来源、用途和国家。对总体趋势和具体示例进行了更深入的研究，以探讨此类数据在评估化学专利随时间和不同地理区域的趋势及模式时所具有的前景和注意事项。尽管与专利数据提取相关存在一些潜在问题，但化学信息学、统计分析和数据可视化工具的整合有助于产生有价值的见解，既能阐明化学物质的过去，又有可能为未来的预警系统提供帮助。
