网络拓评估和过渡性对齐,用于分子网络
Xianghu Wang1, Michael Strobel1, Allegra T Aron2
1Department of Computer Science and Engineering, University of California Riverside, 900 University Ave., Riverside, California 92521, United States.
Journal of the American Society for Mass Spectrometry
|August 12, 2024
概括
非定位的双重质谱 (MS/MS) 产生复杂的数据. 本研究介绍了过渡性对齐方法,以改善分子网络的构建,以便更好地分析化学结构和通路.
科学领域:
- 分析化学 分析化学
- 计算化学的计算化学
- 生物信息学是一种生物信息学.
背景情况:
- 非定位的双重质谱 (MS/MS) 对于分析复杂的化学样品至关重要.
- 高通量MS/MS产生了大量的数据集,这给解释带来了挑战.
- 分子网络 (MN) 组织和可视化MS/MS数据,但其构建需要优化.
研究的目的:
- 评估网络拓对分子网络构建的影响.
- 引入用于评估MN质量的新型指标.
- 提出和验证过渡性对齐方法,以增强MN建设.
主要方法:
- 开发了评估分子网络构建的指标.
- 对现有的最先进的MN方法进行了基准测试.
- 引入过渡对齐技术,利用网络拓.
- 结合过渡对齐与伪曲线发现改善了分子家族.
- 开发了用于目标网络建设的诱导过渡对齐.
主要成果:
- 过渡调整有效地重新调整了具有多个结构差异的相关化合物的MS / MS光谱.
- 过渡性对齐和伪曲线发现的结合产生了更完整和更高质量的分子家族.
- 诱导过渡对齐在自然产品发现应用中证明了有效性.
结论:
- 过渡性对齐方法显著增强了对非目标的MS/MS数据的分子网络构建.
- 这种方法改善了相关化合物,代谢途径和潜在生物标志物的识别.
- 开发的工作流被发布为研究社区的高通量工具.
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