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基于液相色谱-质谱联用的代谢组学中的质量控制与验证问题

Quality Control and Validation Issues in LC-MS-Based Metabolomics.

作者信息

Begou Olga, Gika Helen G, Theodoridis Georgios, Wilson Ian D

机构信息

Department of Chemistry, Aristotle University, Thessaloniki, Greece.

Biomic Auth, Bioanalysis and Omics Laboratory, Center for Interdisciplinary Research and Innovation, Aristotle University, Thessaloniki, Greece.

出版信息

Methods Mol Biol. 2025;2891:53-66. doi: 10.1007/978-1-0716-4334-1_3.

DOI:10.1007/978-1-0716-4334-1_3
PMID:39812976
Abstract

Metabolic profiling performed using untargeted metabolomics of different, complex biological samples aims to apply agnostic/holistic, hypothesis-free, analysis of the small molecules that are present in the analyzed sample. This approach has been the center of major investments and dedicated efforts from the research community for many years. However, limitations and challenges remain, particularly with regard to the validation and the quality of the obtained results. This has led to increasing community engagement, with the formation of think tanks, the establishment of working groups, and the many seminars on quality control (QC) in metabolomics. Here we describe a quality control (QC) protocol used to monitor LC-MS-based metabolomics analysis. A key target is the monitoring of analytical precision. This methodology is described for the analysis of urine but can be applied to different biological matrices, such as various biofluids, cell, and tissue extracts.

摘要

使用非靶向代谢组学对不同的复杂生物样本进行代谢谱分析,旨在对分析样本中存在的小分子进行无偏见/全面、无假设的分析。多年来,这种方法一直是研究界大量投资和专门努力的核心。然而,局限性和挑战依然存在,特别是在结果的验证和质量方面。这导致了越来越多的社区参与,形成了智囊团,成立了工作组,并举办了许多关于代谢组学质量控制(QC)的研讨会。在这里,我们描述了一种用于监测基于液相色谱-质谱联用(LC-MS)的代谢组学分析的质量控制(QC)方案。一个关键目标是监测分析精度。本文描述了这种用于尿液分析的方法,但它也可应用于不同的生物基质,如各种生物流体、细胞和组织提取物。

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本文引用的文献

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Ensuring Fact-Based Metabolite Identification in Liquid Chromatography-Mass Spectrometry-Based Metabolomics.确保基于液相色谱-质谱的代谢组学中基于事实的代谢物鉴定。
Anal Chem. 2023 Feb 28;95(8):3909-3916. doi: 10.1021/acs.analchem.2c05192. Epub 2023 Feb 15.
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Quality assurance and quality control reporting in untargeted metabolic phenotyping: mQACC recommendations for analytical quality management.非靶向代谢组学特征分析中的质量保证和质量控制报告:分析质量管理的 mQACC 建议。
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基于 MS 的非靶向代谢组学和脂质组学的参考资料:代谢组学质量保证和质量控制协会 (mQACC) 的综述。
Metabolomics. 2022 Apr 9;18(4):24. doi: 10.1007/s11306-021-01848-6.
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Is Current Practice Adhering to Guidelines Proposed for Metabolite Identification in LC-MS Untargeted Metabolomics? A Meta-Analysis of the Literature.目前在 LC-MS 非靶向代谢组学中进行代谢物鉴定的实践是否符合提出的指南?对文献的荟萃分析。
J Proteome Res. 2022 Mar 4;21(3):590-598. doi: 10.1021/acs.jproteome.1c00841. Epub 2021 Dec 20.
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