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.本数据集提供了城市细颗粒物（PM₂.₅）中有机化合物的全面分子级信息，数据源自为期12个月的高分辨率观测结果。同时附带用于通过偏最小二乘回归（partial least squares regression, PLSR）计算内暴露潜力参数β的R代码。数据集共包含六个文件： 1. 分子式与年度丰度表：完整收录11843个已鉴定的分子分子式，以及采样周期一年内各月的丰度数据。 2. 结构与毒理学概况：详细记录2221个已解析结构的有机分子信息，涵盖分子结构、理化性质，以及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. README说明文件：所附R代码的β值计算操作指南。 4. PLSR代码：用于执行偏最小二乘回归（partial least squares regression, PLSR）并估算β值的R脚本。 5. 输入数据：包含结合水平数值（位于首行）与各样本对应分子浓度数据的矩阵。 6. 输出数据：由PLSR模型计算得到的β系数，用于表征各分子物种对内暴露潜力的贡献程度。