开放式允许检测来自轨道轨道天体质谱仪产生的蛋白质学数据的意想不到的修改
Min Tang1, Zhao Sun2,3, Chengpin Shen4
1School of Biological Science and Medical Engineering & School of Engineering Medicine, Beihang University, Beijing 100191, China.
Analytical chemistry
|November 3, 2025
概括
OpenSpec是一个新的计算工作流程,用于识别来自Orbitrap Astral质谱仪的蛋白质组学数据中的新奇,意想不到的修改. 这种方法通过使复杂的生物和化学系统的全面分析,增强了猎枪蛋白质组学.
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
- 计算生物学 计算生物学
背景情况:
- 轨道轨道天文质谱仪提供高性能数据独立采集 (DIA) 用于深度蛋白质分子分析.
- 现有的搜索引擎很难用这些数据在复杂的生物系统中识别出新的,意想不到的翻译后修饰 (PTM).
研究的目的:
- 开发一个计算工作流程,OpenSpec,用于全面识别轨道轨道天文DIA数据集中意想不到的修改.
- 实现对DIA数据的高级开放搜索策略,克服当前搜索引擎的局限性.
主要方法:
- 开发了OpenSpec,一个使用基于变压器的模型进行前体碎片分组的工作流.
- 将DIA数据解构为类似DDA的伪MS/MS光谱,用于开放式搜索.
- 使用合成的基准OpenSpec,并比较DIA与DDA的获取模式.
主要成果:
- 在各种样本预处理过程中,OpenSpec成功地发现了意想不到的修改,包括对氨酸残留的修改.
- 工作流程证明了DIA数据的有效解卷用于开放式搜索分析.
- 基准测试证实了检测各种修改模式的能力.
结论:
- OpenSpec提供了一个强大的解决方案,用于全面识别Orbitrap Astral DIA蛋白质组数据中意想不到的修改.
- 这一进步扩大了蛋白质组分析的范围,促进了新的生物和化学见解的发现.
- 工作流是公开的,促进了该领域的进一步研究.
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