MSnLib Mass spectral libraries (.mgf and .json)

Description

If you use the data of MSnLib, please cite the MSnLib paper in any resulting publication (Brungs, C., Schmid, R., Heuckeroth, S. et al. MSnLib: efficient generation of open multi-stage fragmentation mass spectral libraries. Nat Methods 22, 2028–2031 (2025). https://doi.org/10.1038/s41592-025-02813-0) 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 the automatically generated spectral libraries (MSnLib) within mzmine, acquired using a flow injection method on an Orbitrap ID-X instrument, for all compound libraries. There are multiple files for each compound library containing MS2 only or MSn in two data formats (.mgf or .json) for both polarities. Information about detected compounds are included in the .parquet file. MS2 contains next to all MS2 spectra all pseudo MS2 spectra (a full MSn tree merged into one spectrum per compound ion). MSn contains all individual MSn stages additionally. The first number for each file highlights the library building date. 9 Compound Libraries: Short Name: Full name, Provider…

Description from Zenodo, shortened.

Files (73)

• MGF20250828_targetmol_hts_np_pos_msn.mgf104 MB
• JSON20250828_targetmol_hts_np_neg_ms2.json20 MB
• JSON20250828_targetmol_hts_np_neg_msn.json102 MB
• JSON20250828_mcediv_50k_sub_pos_ms2.json308 MB
• JSON20250828_mcediv_50k_sub_pos_msn.json2.3 GB
• MGF20250828_mcediv_50k_sub_neg_msn.mgf526 MB
• MGF20250828_mcediv_50k_sub_pos_ms2.mgf234 MB
• JSON20250828_mcediv_50k_sub_neg_msn.json629 MB
• JSON20250828_mcediv_50k_sub_neg_ms2.json130 MB
• MGF20241003_nihnp_pos_msn.mgf205 MB
• MGF20241003_enammol_neg_msn.mgf78 MB
• MGF20241003_nihnp_neg_ms2.mgf34 MB
• MGF20241003_otavapep_pos_ms2.mgf18 MB
• MGF20241003_enammol_neg_ms2.mgf21 MB
• MGF20241003_enammol_pos_ms2.mgf57 MB
• MGF20250828_targetmol_hts_np_neg_ms2.mgf16 MB
• MGF20250828_mcediv_50k_sub_neg_ms2.mgf105 MB
• MGF20241003_nihnp_neg_msn.mgf139 MB
• MGF20250828_mcediv_50k_sub_pos_msn.mgf1.9 GB
• JSON20250828_targetmol_hts_np_pos_ms2.json22 MB
• JSON20250828_targetmol_hts_np_pos_msn.json125 MB
• MGF20250828_targetmol_hts_np_pos_ms2.mgf17 MB
• MGF20241003_otavapep_neg_msn.mgf50 MB
• JSON20241003_enamdisc_neg_ms2.json95 MB
• JSON20241003_otavapep_neg_msn.json60 MB
• JSON20241003_mcebio_neg_ms2.json69 MB
• JSON20241003_otavapep_pos_msn.json132 MB
• JSON20241003_mcebio_pos_ms2.json138 MB
• JSON20241003_otavapep_pos_ms2.json22 MB
• JSON20241003_otavapep_neg_ms2.json14 MB
• MGF20241003_enamdisc_pos_ms2.mgf165 MB
• MGF20241003_mcedrug_neg_msn.mgf70 MB
• MGF20241003_enammol_pos_msn.mgf313 MB
• JSON20241003_mcebio_neg_msn.json214 MB
• JSON20241003_mcedrug_pos_msn.json245 MB
• MGF20241003_enamdisc_pos_msn.mgf962 MB
• MGF20241003_otavapep_pos_msn.mgf109 MB
• JSON20241003_mcescaf_pos_msn.json514 MB
• JSON20241003_mcescaf_neg_msn.json132 MB
• MGF20241003_mcebio_pos_ms2.mgf110 MB
• MGF20241003_mcescaf_pos_ms2.mgf70 MB
• MGF20241003_mcescaf_neg_ms2.mgf30 MB
• MGF20241003_nihnp_pos_ms2.mgf43 MB
• JSON20241003_enamdisc_pos_ms2.json208 MB
• JSON20241003_nihnp_pos_ms2.json52 MB
• JSON20241003_mcescaf_pos_ms2.json89 MB
• MGF20241003_mcebio_neg_msn.mgf188 MB
• JSON20241003_mcedrug_pos_ms2.json47 MB
• MGF20241003_enamdisc_neg_ms2.mgf82 MB
• JSON20241003_mcescaf_neg_ms2.json34 MB
• MGF20241003_mcedrug_pos_msn.mgf204 MB
• MGF20241003_mcedrug_pos_ms2.mgf38 MB
• MGF20241003_enamdisc_neg_msn.mgf301 MB
• JSON20241003_nihnp_neg_msn.json162 MB
• MGF20241003_mcebio_neg_ms2.mgf60 MB
• JSON20241003_nihnp_neg_ms2.json40 MB
• MGF20241003_otavapep_neg_ms2.mgf12 MB
• MGF20241003_mcedrug_neg_ms2.mgf20 MB
• JSON20241003_enammol_pos_msn.json377 MB
• JSON20241003_enammol_pos_ms2.json71 MB
• MGF20241003_mcescaf_neg_msn.mgf116 MB
• JSON20241003_enammol_neg_msn.json89 MB
• MGF20241003_mcescaf_pos_msn.mgf423 MB
• JSON20241003_enammol_neg_ms2.json24 MB
• JSON20241003_nihnp_pos_msn.json242 MB
• JSON20241003_enamdisc_neg_msn.json344 MB
• JSON20241003_mcedrug_neg_msn.json80 MB
• JSON20241003_enamdisc_pos_msn.json1.1 GB
• JSON20241003_mcebio_pos_msn.json732 MB
• MGF20241003_mcebio_pos_msn.mgf606 MB
• JSON20241003_mcedrug_neg_ms2.json24 MB
• MGF20250828_targetmol_hts_np_neg_msn.mgf84 MB
• PARQUET20250828_9libraries_only_detected_cleaned.parquet55 MB

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