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: 10966404
raw negative: 10967081
mzml positive and negative: 10966280
spectral 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