Organic Molecular Features of Urban PM₂.₅ on Composition, Physicochemical Properties, and Toxicity Profiles

This dataset provides comprehensive molecular-level information on organic compounds in urban PM₂.₅, derived from twelve months of high-resolution observations. It also includes R code used to calculate β, the internal exposure potential parameter, through partial least squares regression (PLSR). The dataset comprises six files: Molecular Formulas and Annual AbundanceA complete list of 11,843 identified molecular formulas, along with their monthly abundance over a one-year sampling period. Structural and Toxicological ProfilesDetailed information on 2,221 structurally identified organic molecules, including molecular structures, physicochemical properties, and predicted toxicity across seven biological endpoints: respiratory, genotoxic, neurotoxic, nephrotoxic, carcinogenic, hepatotoxic, and hematotoxic effects. README FileInstructions for using the provided R code to calculate β. PLSR CodeThe R script used to perform partial least squares regression (PLSR) and estimate β values. Input DataA matrix containing binding level values (in the first row) and the corresponding molecular concentrations for each sample. Output DataThe β coefficients calculated by the PLSR model, representing the contribution of each molecular species to internal exposure potential.本数据集基于为期12个月的高分辨率观测数据，提供了城市PM₂.₅中有机化合物的全面分子级信息，同时附带了通过偏最小二乘回归（partial least squares regression, PLSR）计算内暴露潜能参数β所用的R代码。本数据集共包含6个文件： 1. 分子化学式与年度丰度：收录11843个已鉴定分子化学式的完整列表，以及为期一年采样周期内各月份的分子丰度数据。 2. 结构与毒理学特征：涵盖2221个已完成结构鉴定的有机分子的详细信息，包括分子结构、理化性质，以及针对7类生物学终点的预测毒性：呼吸毒性、遗传毒性、神经毒性、肾毒性、致癌性、肝毒性与血液毒性。 3. 说明文件：包含使用所提供R代码计算参数β的操作指南。 4. 偏最小二乘回归代码：用于执行偏最小二乘回归（PLSR）并估算β值的R脚本。 5. 输入数据：包含结合水平值（位于首行）与各对应样本的分子浓度的矩阵文件。 6. 输出数据：经PLSR模型计算得到的β系数，用于表征各分子组分对内暴露潜能的贡献程度。