Exposome Correlation and Interpretation Database (ECID)

项目概要： 在人体内，小分子化学空间来源于1）干扰素（天然或合成 外源性化合物）和代谢组（宿主代谢途径的功能读出， 肠道微生物基因组）。研究这种化学空间为我们提供了 癌症、神经系统疾病、心血管疾病和呼吸系统疾病的进展以及 暴露于工业化学品、营养素、药物和生物活性内部分子。靶向生物监测 和非靶向化学分析测定生成核心数据集，用于生物组学项目研究 化学空间及其对人类健康的影响。化学间的相关性普遍存在于这些 核心数据集。然而，对这些相关性的解释仅限于代谢途径， 反应语境没有涵盖问题的起源、来源、转化和相互作用 化学品我们建议开发暴露体相关和解释数据库（ECID），这是一个新的 生物医学知识库，将系统地编目和策划化学间的相关性及其 对生物组学核心数据集的解释。ECID将有三个主要的信息学资源1） 化学相关数据库（CCDB），一个精心策划的，值得信赖的，公平的国际合规数据库， 来自生物监测和非靶向化学分析测定的化学相关性（aim1）。处于原型 版本，56个数据集已被包括在内，到项目结束时，将有超过250个数据集（仅限人类） 由CCDB覆盖。我们将策划在多项研究中观察到的化学间相关性。 2)Exposome Data Interpretation Resource（ESTO），一个结构和功能的综合数据库， 化学品之间的相互关系（目标2）。目标2将利用文本挖掘，化学信息学，数据库融合， 本体和化学网络映射方法，以创建功能和结构关系的图谱 在麻烦的化学品中。将使用ECONDITION来注释策划的化学间相关性， 似是而非的解释和3）Exposome WorkSpace，一个探索CCDB和Escort的在线空间 信息和解释用户提供的数据集（目标3）。我们将重新设计已建立的数据 探索和分析方法，以提供一个综合的，有重点的和相关的框架，探索内部， 核心组学数据集的化学相关性。ECID门户网站将提供自助教程和在线 为代谢组学和代谢组学研究人员提供数据探索工具。ECID将利用和补充 HHEAR计划的数据中心，西奈山的目标和非目标实验室组件 Exposomics Hub.我们将利用HHEAR研究（禁运后）作为验证研究，以展示 ECID在计算机故障研究中的应用。ECID将为扩大我们的 了解小分子化学空间在人体内通过揭示暴露化学品的 健康影响、新的代谢和异生物质转化途径以及接触人群。

Project summary: In the human body, the small molecule chemical space originates from 1) the exposome( natural or synthetic exogenous compounds) and the metabolome (functional readout of metabolic pathways of host and commensal microbiota genomes). Studying this chemical space has provided new insights into the initiation and progression of cancer, neurological, cardiovascular and respiratory diseases and biomarkers for exposures to industrial chemicals, nutrients, drugs and bioactive internal molecules. Targeted biomonitoring and untargeted chemical analysis assays generate core datasets for exposomics projects to study the chemical space and its impact on human health. Inter-chemical correlations are ubiquitously observed in these core datasets. However, interpretation of these correlations has been limited to metabolic pathway and reaction contexts which do not cover the origin, source, transformation and interaction among exposome chemicals. We propose to develop the Exposome Correlation and Interpretation Database (ECID), a new biomedical knowledgebase that will systematically catalogue and curate inter-chemical correlations and their interpretation for the core datasets in exposomics. ECID will have three main informatics resources 1) Chemical Correlation Database (CCDB), a curated, trustworthy, and FAIR compliance database of inter- chemical correlations from biomonitoring and untargeted chemical analysis assays (aim1). In the prototype version, 56 datasets have been included and by end of the project, over 250 datasets (human-only) will be covered by the CCDB. We will curate the inter-chemical correlations that are observed across multiple studies. 2) Exposome Data Interpretation Resource (EDIR), an integrated database of structural and functional relationships among chemicals (aim 2). Aim 2 will utilize text mining, cheminformatics, database fusion, ontologies and chemical network mapping methods to create an atlas of functional and structural relationships among exposome chemicals. EDIR will be used for annotating curated inter-chemical correlations with plausible interpretations. and 3) Exposome WorkSpace, an online space to explore the CCDB and EDIR information and to interpret user-provided datasets (aim 3). We will re-engineer the established data exploration and analytics methods to provide an integrated, focused and relevant framework for exploring inter- chemical correlations in core exposomics datasets. ECID portal will provide self-guided tutorials and online data exploration tools for the exposomics and metabolomics researchers. ECID will leverage and complement the HHEAR program's data center, targeted and untargeted laboratory components at the Mount Sinai Exposomics Hub. We will utilize HHEAR studies (post-embargo) as validation studies to showcase the application of ECID in exposome research. ECID will make significant contributions towards expanding our understanding about small molecules chemical space within the human body by revealing exposure chemical's health effects, new metabolic and xenobiotic transformation pathways, and exposure groups.