MSnLib Mass spectral libraries (.mgf and .json)

Описание

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…

Описание из Zenodo, сокращённое.

Файлы (73)

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

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