Benchmark data and evaluation records for MetaboSquad

Version 1.1 (2026-11): Updated README.md and renamed pubmed_reverse_validation_logs.json to case_study_retrieval_logs.json.

This dataset contains the benchmark data and evaluation records for the manuscript "MetaboSquad: A Graph-Orchestrated LLM Assistant for Metabolomics Workflows". It includes (1) benchmark_100_ground_truth.csv, the 100-query task benchmark with the expected outputs; (2) benchmark_images, the figures of the figure-review benchmarks (benchmark_20, semantic_50 and tool_50); (3) raw_record, the LangSmith exports and the literature and plot-review reports; and (4) case_study_retrieval_logs.json, the logs of the PubMed reverse-validation experiment. The source code is available at https://github.com/CMDM-Lab/MetaboSquad.