TCM-MS2Link: A Unified AI-Ready Dataset Integrating TCM Herb–Compound Knowledge and MS/MS Spectral Data

The dataset adopts a dual-layer “knowledge–data” architecture: the first layer, TCM-MolLink, comprises curated herb–compound association data, constructed through the integration of multiple heterogeneous databases and rigorous consistency filtering to establish high-confidence relationships between TCM herbs and their chemical constituents; the second layer, MS2-MLReady, is a benchmark dataset for mass spectrometry–based machine learning, which, after systematic data cleaning, standardized preprocessing, and well-designed data partitioning, can directly support the training and evaluation of artificial intelligence models.