Department of Environmental Medicine and Public Health, Institute for Exposomic Research, Icahn School of Medicine at Mount Sinai, 17 E 102nd St, CAM Building, New York 10029, USA.
Department of Environmental Medicine and Public Health, Institute for Exposomic Research, Icahn School of Medicine at Mount Sinai, 17 E 102nd St, CAM Building, New York 10029, USA.
Environ Int. 2022 Jun;164:107240. doi: 10.1016/j.envint.2022.107240. Epub 2022 Apr 18.
Inter-chemical correlations in metabolomics and exposomics datasets provide valuable information for studying relationships among chemicals reported for human specimens. With an increase in the number of compounds for these datasets, a network graph analysis and visualization of the correlation structure is difficult to interpret. We have developed the Chemical Correlation Database (CCDB), as a systematic catalogue of inter-chemical correlation in publicly available metabolomics and exposomics studies. The database has been provided via an online interface to create single compound-centric views. We have demonstrated various applications of the database to explore: 1) the chemicals from a chemical class such as Per- and Polyfluoroalkyl Substances (PFAS), polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs), phthalates and tobacco smoke related metabolites; 2) xenobiotic metabolites such as caffeine and acetaminophen; 3) endogenous metabolites (acyl-carnitines); and 4) unannotated peaks for PFAS. The database has a rich collection of 35 human studies, including the National Health and Nutrition Examination Survey (NHANES) and high-quality untargeted metabolomics datasets. CCDB is supported by a simple, interactive and user-friendly web-interface to retrieve and visualize the inter-chemical correlation data. The CCDB has the potential to be a key computational resource in metabolomics and exposomics facilitating the expansion of our understanding about biological and chemical relationships among metabolites and chemical exposures in the human body. The database is available at www.ccdb.idsl.me site.
代谢组学和暴露组学数据集中的化学相关性为研究人体样本中报告的化学物质之间的关系提供了有价值的信息。随着这些数据集的化合物数量的增加，对相关结构的网络图分析和可视化变得难以解释。我们开发了化学相关数据库 (CCDB)，作为公共可用的代谢组学和暴露组学研究中化学相关性的系统目录。该数据库通过在线界面提供，可创建单个化合物为中心的视图。我们展示了数据库的各种应用，以探索：1) 特定化学类别（如全氟和多氟烷基物质 (PFAS)、多环芳烃 (PAHs)、多氯联苯 (PCBs)、邻苯二甲酸酯和烟草烟雾相关代谢物）的化学物质；2) 外源性代谢物（如咖啡因和对乙酰氨基酚）；3) 内源性代谢物（酰基辅酶 A）；以及 4) 未注释的 PFAS 峰。该数据库包含 35 项人类研究的丰富内容，包括国家健康和营养检查调查 (NHANES) 和高质量的非靶向代谢组学数据集。CCDB 支持一个简单、交互和用户友好的网络界面，用于检索和可视化化学相关性数据。CCDB 有可能成为代谢组学和暴露组学中的一个关键计算资源，有助于扩展我们对人体代谢物和化学暴露之间的生物和化学关系的理解。该数据库可在 www.ccdb.idsl.me 网站上获取。
