轨道碎片网. 网络. 一个用于自动注释轨道飞行MS2光谱的工具,使用网络等级作为选择标准
Edwin Chingate1,2,3, Jörg E Drewes1, María José Farré2
1Chair of Urban Water Systems Engineering, Technical University of Munich, Am Coulombwall 3, Garching 85748, Germany.
MethodsX
|June 29, 2023
概括
我们介绍OrbiFragsNets,这是一个用于自动注释Orbitrap MS2光谱的新工具. 该方法使用碎片网络和峰值置信区间来提高质谱分析中的化学一致性.
科学领域:
- 分析化学 分析化学
- 计算化学计算化学
- 生物化学 生物化学
背景情况:
- 高分辨率质谱仪,特别是Orbitrap仪器,产生复杂的MS2光谱.
- 这些光谱的自动注释对于识别分子至关重要,但仍然具有挑战性.
- 现有的工具往往不能充分利用光谱信息,例如峰值置信区间.
研究的目的:
- 介绍OrbiFragsNets,这是一个新的计算工具,用于自动注释来自Orbitrap仪器的MS2光谱.
- 介绍化学一致性和碎片网络的概念,用于光谱解释.
- 为了提高 *de novo* MS2 频谱注释的准确性和可靠性.
主要方法:
- 开发OrbiFragsNets,这是一种利用Orbitrap MS2频谱固有的峰值置信区间的工具.
- 代表频谱注释作为片段网络,节点代表片段注释,边缘代表质量差异.
- 标注过程涉及选择最连接的碎片网络,确保化学一致性.
主要成果:
- OrbiFragsNets的表现与RMassBank和Sirius等既有工具的表现相当.
- 该工具有效地结合了峰值置信区间,这是以前在质谱学文献中未得到充分利用的功能.
- 碎片网络为表示和评估多个注释可能性提供了一个强大的框架.
结论:
- OrbiFragsNets为Orbitrap数据的MS2频谱注释提供了一种新且有效的方法.
- 碎片网络的概念通过考虑化学一致性来增强光谱数据的解释.
- 这种工具有可能在依赖质谱学的各种领域推进分子识别.
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