Chemical and Behavioral Fingerprinting Data for the Identification of Neuroactive Compounds in Crude Oil-Derived Water Accommodated Fractions
Description
Data and Code Description This dataset supports the identification and mechanistic evaluation of neuroactive chemicals present in crude oil-derived water accommodated fractions (WAF) using behavioral phenotyping in zebrafish larvae and analytical chemistry. It includes GC×GC-MS compound annotations, behavioral cluster assignments for reference neuroactive chemicals, and R scripts for generating standardized effect size (SSMD) heatmaps, cloud plots, and multidimensional scaling (MDS) analyses. Data processing was performed using KNIME, and all visualizations were created in RStudio.
Files
Steps to reproduce
1. Download the dataset and extract all files to a local directory on your computer. 2. Identify the figure or analysis of interest by referring to the file names and their associated plot types (e.g., line plot, cloud/violin plot, MDS plot, SSMD heatmap, or GC×GC-MS compound tables). 3. Open the corresponding R script for the selected analysis. 4. In the R script, update the file path to match the local location of the relevant .csv data files on your computer. 5. Run the script in RStudio to reproduce the figure or output. Note: All R scripts are compatible with R version ≥4.0 and require the packages: tidyverse, pheatmap, dendextend, data.table, and ggplot2. Chemical data processing was performed using KNIME, and those outputs are included in .csv format for reuse without the need for KNIME installation.
Institutions
- Norges teknisk-naturvitenskapelige universitet Institutt for kjemi
- SINTEF Ocean
- Universitat Leipzig
- UiT Norges arktiske universitet
- Helmholtz-Zentrum fur Umweltforschung UFZ