Concepts and Software Package for Efficient Quality Control in Targeted Metabolomics Studies: MeTaQuaC.,Analytical Chemistry

当前位置： X-MOL 学术 › Anal. Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Concepts and Software Package for Efficient Quality Control in Targeted Metabolomics Studies: MeTaQuaC.
Analytical Chemistry ( IF 6.7 ) Pub Date : 2020-06-30 , DOI: 10.1021/acs.analchem.0c00136
Mathias Kuhring _{1,

2} , Alina Eisenberger _{1,

2} , Vanessa Schmidt ₂ , Nicolle Kränkel _{3,

4} , David M Leistner _{1,

3,

4} , Jennifer Kirwan _{1,

2} , Dieter Beule _{1,

2,

3}

Affiliation

Targeted quantitative mass spectrometry metabolite profiling is the workhorse of metabolomics research. Robust and reproducible data are essential for confidence in analytical results and are particularly important with large-scale studies. Commercial kits are now available which use carefully calibrated and validated internal and external standards to provide such reliability. However, they are still subject to processing and technical errors in their use and should be subject to a laboratory’s routine quality assurance and quality control measures to maintain confidence in the results. We discuss important systematic and random measurement errors when using these kits and suggest measures to detect and quantify them. We demonstrate how wider analysis of the entire data set alongside standard analyses of quality control samples can be used to identify outliers and quantify systematic trends to improve downstream analysis. Finally, we present the MeTaQuaC software which implements the above concepts and methods for Biocrates kits and other target data sets and creates a comprehensive quality control report containing rich visualization and informative scores and summary statistics. Preliminary unsupervised multivariate analysis methods are also included to provide rapid insight into study variables and groups. MeTaQuaC is provided as an open source R package under a permissive MIT license and includes detailed user documentation.

中文翻译：

靶向代谢组学研究中有效质量控制的概念和软件包：MeTaQuaC。

靶向定量质谱图代谢物谱分析是代谢组学研究的主要力量。可靠且可重现的数据对于确保分析结果的可靠性至关重要，在大规模研究中尤其重要。现在有商用套件，它们使用经过仔细校准和验证的内部和外部标准来提供这种可靠性。但是，它们仍会受到使用过程中的处理和技术错误的影响，应遵循实验室的常规质量保证和质量控制措施，以保持对结果的信心。我们讨论使用这些试剂盒时的重要系统和随机测量错误，并提出检测和量化措施。我们展示了如何将整个数据集的分析与质量控制样本的标准分析一起用于识别异常值和量化系统趋势以改善下游分析。最后，我们介绍了MeTaQuaC软件，该软件实现了Biocrates试剂盒和其他目标数据集的上述概念和方法，并创建了包含丰富的可视化和参考性分数以及摘要统计信息的全面质量控制报告。还包括初步的无监督多元分析方法，以快速了解研究变量和组。根据许可的MIT许可，MeTaQuaC作为开源R软件包提供，其中包括详细的用户文档。我们介绍了MeTaQuaC软件，该软件为Biocrates试剂盒和其他目标数据集实现了上述概念和方法，并创建了包含丰富的可视化和参考性分数以及摘要统计信息的全面质量控制报告。还包括初步的无监督多元分析方法，以快速了解研究变量和组。根据许可的MIT许可，MeTaQuaC作为开源R软件包提供，其中包括详细的用户文档。我们介绍了MeTaQuaC软件，该软件为Biocrates试剂盒和其他目标数据集实现了上述概念和方法，并创建了包含丰富的可视化和参考性分数以及摘要统计信息的全面质量控制报告。还包括初步的无监督多元分析方法，以快速了解研究变量和组。根据许可的MIT许可，MeTaQuaC作为开源R软件包提供，其中包括详细的用户文档。

更新日期：2020-08-04

点击分享查看原文

点击收藏

公开下载

阅读更多本刊最新论文本刊介绍/投稿指南11