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QuantyFey:一个开源工具,用于有针对性的LC-MS量化,并集成漂移校正

Markus Aigensberger¹, Christoph Bueschl², Barbara U Metzler-Zebeli³

¹BOKU University, Institute of Bioanalytics and Agro-Metabolomics, Department of Agricultural Sciences, Konrad-Lorenz-Straße 20, 3430, Tulln, Austria; Christian Doppler Laboratory for Innovative Gut Health Concepts of Livestock, 1210, Vienna, Austria.

Analytica chimica acta

|September 29, 2025

概括

在定量LC-MS/MS分析中,QuantyFey软件解决了信号强度偏移问题,在内部标准 (IS) 有限时提供了多种校正策略,以提高数据质量. 这种开源工具在复杂的实验设置中提高了准确性.

科学领域:

分析化学分析化学
生物化学生物化学
代谢学代谢学代谢学

背景情况:

信号强度漂移是定量液体染色学-并联质谱学 (LC-MS/MS) 中的一个重大挑战.
内部标准 (IS) 和供应商特定的校正方法的有限可用性阻碍了数据质量.
现有的平台往往缺乏支持替代漂移纠正策略,如基于质量控制 (QC) 的纠正或量化括号.

研究的目的:

开发QuantyFey,这是一个开源的,独立于供应商的工具,用于定量LC-MS/MS分析.
实施和评估多种漂移校正策略,包括IS校正,基于QC的校正和括号方法.
为特定化合物量化和数据质量维护提供灵活的框架.

主要方法:

应用QuantyFey对猪血中代谢物的向LC-MS/MS数据集的应用.
使用校准标准作为QC样本的代理.
IS校正,基于QC的偏移校正,自定义括号和加权括号策略的比较.
在应用不同的校正方法后,评估剩余强度漂移和量化准确性.

主要成果:

基于QC和基于IS的漂移校正显著减少了LC-MS/MS数据中的信号漂移效应.
定制和加权括号方法提高了量化准确性,但在不同的化合物中显示出不同的性能.
评估强调了根据化合物特定行为的偏移校正策略的选择的重要性.

结论:

QuantyFey为定量LC-MS/MS分析提供了一个透明和可访问的解决方案,特别是当漂移纠正至关重要并且IS很少时.
该工具的灵活设计支持化合物特定的评估和量化,解决复杂数据集中的挑战.
通过提供量身定制的漂移校正策略,QuantyFey提高了数据质量和可重复性.

关键词:

强度漂移 - 强度漂移是指强度漂移.这就是LC-MS.在这个过程中,R是R.闪亮的闪亮的协奏式质谱测量质谱测量有针对性的代谢组学.

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