MS2NMF Data Release

This dataset accompanies the study of MS2NMF, a structure-sensitive workflow for deep mining of LC–MS/MS data. Contents:- raw/: Original LC–MS/MS raw data and converted open formats (.raw, .mzML, .mgf, .xls, .graphml)- processed/: Intermediate results and matrices generated during MS2NMF processing- figure_source_data/: Source data files for reproducing Figures 2–4- GLOBAL_METADATA/: Experimental procedures, plant material, extraction, LC–MS/MS acquisition, computational workflow, and validation metadata- README.txt, LICENSE.txt, CITATION.txt: Documentation, license, and citation information The dataset includes raw LC–MS/MS data (Orbitrap), processed feature tables, optimized fragment matrices, and figure-specific source data. Together, these resources allow full reproduction of the MS2NMF workflow, including precursor-level filtering, matrix optimization, NMF decomposition, and integration with database annotations and spectral similarity. For usage, please refer to the included README.txt. License: CC-BY 4.0.