RepoRT Meta-analysis
Abstract
Overview This repository contains a Julia-based analytical pipeline for processing method and reported compound datasets imported from https://github.com/michaelwitting/RepoRT.File Registry Notebooks Meta-analysis_markdown.ipynb Main workflow containing data cleaning, statistical meta-analysis, and visualization logic. Data Sources (CSV) pca_dataset_comptox_EU_MWscal_EMDs.csv Dataset containing molecular descriptors of CompTox entries. updated_rt_data.csv Refined retention time and compound dataset from RepoRT. compiled_method_metadata.csv Metadata describing experimental conditions for each method. Julia Data Objects (JLD2) pca_compound_results.jld2 Serialized Julia objects containing PCA scores and loadings specific to individual chemical compounds. pca_method_results.jld2 Results grouped by experimental methodology to evaluate inter-method variance. pca_RepoRT_CompTox.jld2 Final processed data for RepoRT vs CompTox chemical coverage. Environment Setup Language: Julia 1.9+
Fields of Study & Subjects
Computational Drug Discovery Methods
Metabolomics and Mass Spectrometry Studies
Analytical Chemistry and Chromatography
Publication details
- Journal / source
- Figshare
- Publication date
- 6 March 2026
- Language
- EN
- Document type
- Dataset