Mock data for testing DAFdiscovery: NMR, MS, and Bioactivity integration

This dataset contains mock data prepared for testing the DAFdiscovery Streamlit application. The goal is to demonstrate how the tool integrates NMR, Mass Spectrometry (MS), and Bioactivity (or phenotypic) data to identify chemical features associated with biological effects.

The dataset includes:

Simulated NMR data (bucketed)

Simulated MS data (feature intensity table)

Simulated bioactivity data (e.g., % inhibition, IC50, or phenotype scores)

A metadata file mapping samples across the three datasets

These mock files allow users to explore all analytical modes supported by DAFdiscovery:

NMR + MS + Bioactivity

NMR + Bioactivity

MS + Bioactivity

NMR + MS

NMR only

Formatos dos arquivos:CSV format (UTF-8), compatible with DAFdiscovery input requirements.

Licença:CC BY 4.0 – Open for testing, development, and educational purposes.