This repository contains experimental data and reproducible analysis code for quantifying the binding behavior and interference effects of PM2.5-Derived water-soluble organic matter (WSOM) on human serum albumin (HSA). The dataset includes molecular-level WSOM concentration profiles, binding measurements under apo- and holo-HSA conditions, and derived parameters characterizing HSA-WSOM interactions. Partial Least Squares Regression (PLSR) is used to link high-dimensional WSOM molecular features to HSA binding strength and interference metrics. A robust leave-one-out cross-validation procedure is implemented to ensure model stability and reproducibility. This resource is intended to support transparency, reproducibility, and reuse in environmental chemistry, exposomics, and molecular toxicology research.