PDF - Pesticide mix and quantification, recovery test, photos of cultivated kale, by site, histogram of recovery values, scatter plot of RT versus recovery values, calibration curves for nDATA compounds, initial PCA before outlier removal, RT versus annotated molecular weight, screen plot, contribution of variables (all compounds), contribution of variables (top 40 compounds), limit of detection, limit of quantification, standard deviation of weighted residuals, hazard score, quality score, and completeness score

Excel - List of compounds in the pesticide mix, compound Discoverer workflow, Monte Carlo simulation concentration input, two-day average consumption of kale, points of departure for compounds in Monte Carlo simulation, scores calculation conversion reference table, human health-relevant end points included in this, replicate injections and blind duplicates quality control summary, detected compounds and concentration in kale samples, Level 2 compounds identified using nontargeted chemical analysis, harmonized functions for Level 2 compounds, Monte Carlo simulation results, summary statistics for the Monte Carlo simulation, minimum margins of exposure by compound and life stage, and quality, completeness, and hazard scores for Level 2 compounds.

This dataset is associated with the following publication: Brueck, C., X. Xin, S. Lupolt, B. Kim, R. Santo, Q. Lyu, A. Williams, K. Nachman, and C. Prasse. (Non)targeted Chemical Analysis and Risk Assessment of Organic Contaminants in Darkibor Kale Grown at Rural and Urban Farms. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 58(8): 3690-3701, (2024).