Supporting documents for the APSB manuscript "Metabolic reactions based molecular networking for xenobiotic profiling of complex samples"

This dataset serves as important supporting documentation for the manuscript "Metabolic reactions based molecular networking for xenobiotic profiling of complex samples" and includes the following content:Predicted MS2 Database of Compounds in Selected Pairs: To validate the improvement of feature degradation by the ModCos algorithm on a broader scale, we utilized the CFM-ID4.0 software to construct compound SMILES structure databases and virtual MS2 databases for 3949 metabolites corresponding to 3349 metabolic reactions involving 12 common metabolic reactions.MS1 List data and MS2 Mgf files obtained through MS-DIAL for online MRMN analysis on the YaoLab@JNU platform (https://www.yaolab.network): These files are derived from biological samples following the administration of Isosilybin, Fresh Ginger, and YPFS.Node and Edge files of MRMN for LC-MS data of biological samples following the administration output by the YaoLab@JNU platform: These files are intended for offline processing of MRMN with Cytoscape