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mzQuality:一种开源软件工具,用于针对性质谱测量的质量监测和报告

Marielle van der Peet¹, Pascal Maas¹, Agnieszka Wegrzyn¹

¹Metabolomics and Analytics Centre, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, Leiden 2333 CC, The Netherlands.

Journal of the American Society for Mass Spectrometry

|July 25, 2025

概括

本研究介绍了mzQuality,这是一款R-Shiny应用程序,用于质量控制在质谱代谢学. 它有助于评估和纠正实验变异,提高研究人员的数据准确性和可重复性.

科学领域:

分析化学分析化学
生物化学生物化学
计算生物学计算生物学

背景情况:

质谱代谢学提供了对健康和疾病的洞察.
样品处理和测量的实验变化可能会损害数据的准确性.
强大的质量保证和质量控制 (QA/QC) 对于可靠的代谢学数据至关重要.

研究的目的:

介绍mzQuality,一个用户友好的,开源的R-Shiny应用程序.
为评估和纠正基于质谱的代谢学数据的技术变异提供工具.
为了提高代谢学数据分析的准确性和可重复性.

主要方法:

开发了mzQuality,这是一个R-Shiny应用程序,处理高峰集成数据.
实施的QA/QC功能:批量校正,异常值检测,背景信号评估.
使用样本图,PCA图和小提琴图用于数据可视化和变异评估.
使用QC样本相对标准偏差和空白样本背景信号评估化合物质量.

主要成果:

mzQuality有效地可视化并减少实验变化的影响.
化合物根据质量指标被分为可信度级别.
在六个批次的419个样本的数据集上证明了功能.

结论:

mzQuality提供了一种可访问的解决方案,可以在没有编程技能的情况下改善代谢学数据质量.
该应用程序可以无地集成到研究工作流程中,提高数据准确性和可重复性.
与R兼容的输出方便下游统计分析和生物解释.

关键词:

数据质量数据质量数据质量质谱测量质量谱测量代谢学代谢学代谢学一个R包一个R包在R-闪亮的应用程序.

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