Results of non-target analysis of solvent-extractable wood-burning aerosol

This dataset contains three spreadsheets with molecular-level information on brown carbon (BrC) compounds detected in solvent extracts of fine particulate matter generated by wood pyrolysis. The compounds were characterized using ultrahigh-performance liquid chromatography coupled with electrospray ionization time-of-flight mass spectrometry (UHPLC-ESI/ToF-MS) using a non-target analysis workflow. The dataset compiles molecular assignments, chemical descriptors, abundance metrics, and predicted toxicity-related structural indicators used to analyze the cytotoxic potential of BrC constituents.Each spreadsheet corresponds to a different extraction solvent and contains the detected molecular features together with calculated chemical descriptors and predicted structural alerts relevant to oxidative activity, protein binding potential, and molecular planarity. These datasets provide a comprehensive molecular-level characterization of BrC compounds detected in different solvent fractions and include derived descriptors used to analyze relationships between chemical composition and cytotoxic activity.

本数据集包含三张电子表格，涵盖木材热解产生的细颗粒物溶剂提取物中检测到的棕碳（brown carbon, BrC）化合物的分子级信息。这些化合物通过采用非靶向分析流程的超高效液相色谱-电喷雾电离飞行时间质谱联用技术（UHPLC-ESI/ToF-MS）完成表征。本数据集汇总了分子归属、化学描述符、丰度指标，以及用于分析BrC组分细胞毒性潜能的毒性相关预测结构警示特征。每张电子表格对应一种不同的提取溶剂，包含检测到的分子特征、经计算得到的化学描述符，以及与氧化活性、蛋白质结合潜能和分子平面性相关的预测结构警示信息。本数据集可为不同溶剂馏分中检测到的BrC化合物提供全面的分子级表征，同时包含用于解析化学组成与细胞毒性活性之间关联的衍生描述符。