全面的自上而下的质谱存储库使泛数据集分析和自上而下的光谱预测成为可能
bioRxiv : the preprint server for biology
|March 11, 2026
概括
托普雷波是首个大规模的上下质谱 (TD-MS) 光谱库. 这种资源显著增强了蛋白形体识别和深度学习模型培训,用于上向下的光谱预测.
科学领域:
- 蛋白质组学是指蛋白质组学.
- 质谱测量质量谱测量
- 生物信息学是一种生物信息学.
背景情况:
- 深度学习 (DL) 模型需要质谱库来进行光谱预测和测序,用于自下而上的质谱法 (BU-MS).
- 顶向下质谱法 (TD-MS) 为完整的蛋白质形状表征提供了优势,但缺乏大规模的光谱库.
研究的目的:
- 介绍TopRepo,这是TD-MS频谱的第一个全面存储库.
- 通过使用TD-MS数据,使蛋白质形状特征的大规模分析成为可能.
- 改善TD-MS的蛋白形识别和DL模型培训.
主要方法:
- 从12种物种和8种质谱仪类型中编制了超过1800万个TD-MS光谱.
- 建立了一个光谱库,包含超过500万个精心策划的光谱,并附有蛋白形和碎片离子注释.
- 使用TopRepo进行泛数据集分析和DL模型培训.
主要成果:
- 托普雷波 (TopRepo) 允许对N端处理和蛋白质形式中的质量转移进行全面分析.
- 使用TopRepo进行光谱库搜索显著改善了蛋白形体识别.
- 托普雷波支持DL模型的开发,用于准确的上下光谱预测.
结论:
- 托普雷波解决了对大规模TD-MS光谱库的迫切需要.
- 本资源推进了质谱学中的蛋白形状表征和计算方法.
- 托普雷波是蛋白质组学研究社区的一个有价值的工具.
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