2026-10-13T04:08:43Z https://www.scidb.cn/oai

10.57760/sciencedb.31921 2026-03-29T19:46:39Z

2026-03-29 TCM-MS2Link: A Unified AI-Ready Dataset Integrating TCM Herb–Compound Knowledge and MS/MS Spectral Data doi:10.57760/sciencedb.31921 en 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. AI-ready mass spectrometry dataset; Herb–compound association; Structured data integration; Spectral data preprocessing; Machine learning benchmarking dataset Qianjin Li Feifan Zhao Xingchuang Xiong PUBLIC https://creativecommons.org/licenses/by-nc/4.0/ dataset Science Data Bank