Non-Targeted Screening of Organic Compounds in Environmental and Biological Matrices Related to Children's Environmental Exposure in South Florida, 2022-2024

This dataset provides a comprehensive list of chemicals relevant to children’s exposure from both dietary and non-dietary sources, across five environmental and biological matrices: drinking water (n = 206), food (n = 203), urine (n = 183), soil (n = 178), and household dust (n = 164). Samples were collected between May 2022 and June 2024 in Miami-Dade and Broward counties, Florida. A non-targeted screening approach using high-resolution mass spectrometry (HRMS) coupled with liquid chromatography was employed for analysis, with matrix-specific preparation methods: online solid-phase extraction (SPE) for water and urine, QuEChERS for food, and accelerated solvent extraction (ASE) for soil and dust. Analyses were conducted in full-scan mode under both positive and negative electrospray ionization to maximize compound detection coverage. Compound identification was performed using Compound Discoverer software, incorporating spectral and structural databases such as mzCloud, ChemSpider, ClassyFire, and MassList. Annotations were based on exact mass, mass error threshold (<5ppm), predicted molecular formula, retention time alignment, isotopic pattern fit, MS/MS spectral similarity, and match confidence levels derived from integrated spectral libraries and database scoring algorithms. Quality assurance was maintained through the use of quality control (QC) samples across all matrices and analytical batches. The integration of non-targeted analysis, matrix-optimized extraction, and rigorous QA/QC practices makes this dataset a valuable resource for environmental exposomics, chemical risk assessment, and evidence-based public health policy development.