MsnLib multi-stage fragmentation mass spectral libraries - mzml positive and negative

The data for MSnLib are divided into several Zenodo records due to size constraints. raw positive: 10966404raw negative: 10967081mzml positive and negative: 10966280spectral libraries: 11163380 This record includes zipped files containing the converted mzml positive and negative data, acquired using a flow injection method on an Orbitrap ID-X instrument, for all compound libraries. The different polartities are kept separated. 9 Compound Libraries: Short Name: Full name, Provider (Catalog number), total compounds (not all detected during library building) MCEBIO: Bioactive Compound Library, MedChemExpress (HY-L001), 10,315 compounds MCESAF: 5k Scaffold Library, MedChemExpress, (HY-L902), 4998 compounds NIHNP: NIH NPAC ACONN collection of NP, NIH/NCATS, 3988 compounds OTAVAPEP: Alpha-helix Peptiomimetic Library, OTAVAchemicals (a-helix-Peptido), 1298 compounds ENAMDISC: Discovery Diversity Set -10, Enamine (DDS-10), 10,240 compounds ENAMMOL: Carboxylic Acid Fragment Library + Random, Enamine and Molport, 4378 compounds MCEDRUG: FDA-Approved Drug Library, MedChemExpress (HY-L022), 2610 compounds MCEDIV_50k_Sub: Subset of 50K Diversity Library, MedChemExpress (HY-L901), 20000 compounds TargetMolNPHTS: Subset of Natural Product Library for HTS, TargetMol (L6000), 2175 compounds