MS/MS databases for MassCube

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适用于MassCube 1.2.13及更高版本的更新版串联质谱谱库。本数据库基于加合物形式（即前体离子类型）进行了数据清洗，以提升注释准确率。谱图匹配采用未加权熵相似度，使用ms_entropy Python包v1.3.4版本实现。请确保使用最新版本的串联质谱谱库，详细信息请查阅官方文档：https://huaxuyu.github.io/masscubedocs/。 注意：本pickle文件为基于ms_entropy Python包生成的"FlashEntropySearch"对象。 Python脚本： from ms_entropy import FlashEntropySearch entropy_search = FlashEntropySearch(intensity_weight=None) 本整理完成的公共数据库（MassCube_DB_2026-03-19.pkl）包含以下内容： 1. MSDIAL_pos_lipid_V69（正离子模式）：554041条谱图 2. MSDIAL_neg_lipid_V69（负离子模式）：792757条谱图 3. MSDIAL_pos_metabolite_V19（正离子模式）：321730条谱图 4. MSDIAL_neg_metabolite_V19（负离子模式）：44592条谱图 5. GNPS（正离子模式）：656658条谱图 6. GNPS（负离子模式）：216533条谱图 7. BMDMS-NP（正离子模式）：227306条谱图