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脂管学生物标志物识别中的挑战:避免陷并提高可复制性
Johanna von Gerichten1, Kyle Saunders1, Melanie J Bailey1
1School of Chemistry and Chemical Engineering, Faculty of Engineering and Physical Sciences, University of Surrey, Guildford GU2 7XH, UK.
Metabolites
|August 28, 2024
概括
由于软件结果不一致,脂管学生物标志物发现的可复制性具有挑战性. 这项研究突出了平台之间的显著识别差距,强调需要人工策划和机器学习来准确识别脂质.
科学领域:
- 利皮多米克 (Lipidomics) 是一种消化剂.
- 质谱测量质量谱测量
- 生物标志物发现发现
背景情况:
- 在液体染色学-质谱学 (LC-MS) 脂管学中准确的特征识别对于生物标志物发现至关重要.
- 现有的软件平台往往产生不一致的结果,影响脂质识别的可重现性.
研究的目的:
- 量化开放式脂管学软件平台之间的可复制性差距.
- 调查频谱数据和设置对识别协议的影响.
- 提出方法来提高脂质识别的准确性和可重复性.
主要方法:
- 使用相同的LC-MS光谱,对两个脂管学平台 (MS DIAL和Lipostar) 的比较分析.
- 使用默认设置和MS2碎片化数据评估识别协议.
- 应用机器学习方法 (支持向量机器回归与留出一个异常交叉验证) 用于数据驱动的异常值检测.
主要成果:
- 使用默认LC-MS设置的平台之间的低识别协议 (14.0%).
- 在使用MS2频谱时,一致性有所改善,但仍然有限 (36.1%).
- 机器学习方法的演示,以增强光谱输出评估.
结论:
- 脂管学软件平台之间存在显著的可复制性差距,这给生物标志物发现带来了挑战.
- 手动策划频谱和软件输出,以及数据驱动的验证,对于尽量减少识别错误至关重要.
- 新型机器学习方法可以补充验证,减少假阳性,提高跨平台的一致性.
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