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

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:<br><b>Predicted MS2 Database of Compounds in Selected Pairs</b>: 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.<b>MS1 List data and MS2 Mgf files</b> 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.<b>Node and Edge files of MRMN</b><b> </b>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