Published March 19, 2026 | Version v6
Dataset Open

MS/MS databases for MassCube

Authors/Creators

  • 1. ROR icon University of California, Davis

Description

An updated MS/MS spectral database for MassCube version 1.2.13 or later. This database was cleaned based on adduct forms (i.e. precursor types) to improve the annotation accuracy. Unweighted entropy similarity is used for spectral matching (ms_entropy Python package ver. 1.3.4). Please make sure you use the latest version of the MS/MS library. Check our documentation for more details: https://huaxuyu.github.io/masscubedocs/.
 
Note: this pickle file is an "FlashEntropySearch" object generated from the ms_entropy Python package. 
Python script:
from ms_entropy import FlashEntropySearch
entropy_search = FlashEntropySearch(intensity_weight=None)
 
This curated public database (MassCube_DB_2026-03-19.pkl) include:
1. MSDIAL_pos_lipid_V69, positive: 554,041 spectra,
2. MSDIAL_neg_lipid_V69, negative: 792,757 spectra, 
3. MSDIAL_pos_metabolite_V19, positive: 321,730 spectra,
4. MSDIAL_neg_metabolite_V19, negative: 44,592 spectra,
5. gnps, positive: 656,658 spectra,
6. gnps, negative: 216,533 spectra,
7. BMDMS-NP, positive: 227,306 spectra
 
 


Files

Files (3.3 GB)

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md5:db8c07244306af9e7b288ce68286eb7e
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