Raw Data for Non-target screening of PVC-contacted water and fertilizer matrices used in hydroponic irrigation systems
Description
This repository contains the liquid chromatography–high-resolution mass spectrometry (LC-HRMS) data supporting a non-target screening study of chemical changes associated with polyvinyl chloride (PVC) pipe exposure. Simulated drinking water (DW), conventional mineral hydroponic fertilizer solution (CON), and organic fish-emulsion fertilizer solution (ORG) were analyzed before and after 24-hour exposure to Schedule 40 PVC pipe. The dataset comprises one ultrapure-water blank, one pre-exposure control for each matrix, and three post-exposure biological replicates per matrix, for a total of 13 samples. Data were acquired in positive (PI) and negative (NI) electrospray ionization modes. The repository includes the LC-HRMS data files and two accompanying Excel workbooks. “Raw Data.xlsx” provides retention time, mass-to-charge ratio (m/z), putative metabolite annotations, and individual peak-intensity values for all 13 samples, organized by ionization mode. “Raw Data with SMILES and standard names.xlsx” provides standardized compound names, descriptive sample labels, averaged post-exposure replicate intensities, PubChem compound identifiers (CIDs), SMILES, connectivity SMILES, and InChIKeys for 369 PI and 279 NI annotated features. Compound annotations were assigned through spectral-library matching and should be regarded as putative rather than confirmed identities unless independently validated using authentic standards. Reported peak intensities represent relative instrumental responses and should not be interpreted as absolute compound concentrations.
Files
Institutions
- University of MissouriMissouri, Columbia