Quality assurance and quality control reporting in untargeted metabolic phenotyping: mQACC recommendations for analytical quality management.
Quality assurance and quality control reporting in untargeted metabolic phenotyping: mQACC recommendations for analytical quality management.
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DOI：
10.1007/s11306-022-01926-3
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发表时间：
2022-08-27
期刊：
影响因子：
3.6
通讯作者：
Wilson, Ian D.
中科院分区：
文献类型：
--
作者：
Kirwan, Jennifer A.;Gika, Helen;Beger, Richard D.;Bearden, Dan;Dunn, Warwick B.;Goodacre, Royston;Theodoridis, Georgios;Witting, Michael;Yu, Li-Rong;Wilson, Ian D.
关键词：
证明代谢表型研究（代谢组学/代谢组学）中产生的数据质量良好，越来越被视为获得此类研究结果认可的关键因素。使用已建立的质量控制（QC）协议，包括适当的QC样品，是这一过程的一个重要和不断发展的方面。然而，研究中遵循的QA/QC程序的不充分或不正确的报告可能会导致对结果的误解或过度解释，并阻止未来对工作主体的荟萃分析。本指南的目的是为研究人员提供一个框架，鼓励他们描述非靶向代谢组学中基于质谱和核磁共振谱的方法的质量评估和质量控制程序和结果，重点是报告足够详细的QC样品，以便理解，信任和复制。无意禁止分析最佳做法;而是建议了报告QA/QC程序的指南。一个可以随着研究进展而完成的模板，以确保收集相关数据，并提供进一步的文件作为在线资源。在报告代谢表型数据的QA/QC方案和结果时，应考虑多个主题。覆盖范围应包括代谢组学数据生成中通常使用的QC材料和样品的作用、来源、类型、制备和用途。考虑了样品基质和样品制备、供试混合物的使用和系统适用性试验、空白和技术特定因素等细节，并讨论了报告方法，包括报告QC验收标准的重要性。为此，在“最低限度”和“最佳报告做法”两个详细级别上考虑质量控制样品和结果的报告。在线版本包含补充材料，可通过10.1007/s11306-022-01926-3获得。
Demonstrating that the data produced in metabolic phenotyping investigations (metabolomics/metabonomics) is of good quality is increasingly seen as a key factor in gaining acceptance for the results of such studies. The use of established quality control (QC) protocols, including appropriate QC samples, is an important and evolving aspect of this process. However, inadequate or incorrect reporting of the QA/QC procedures followed in the study may lead to misinterpretation or overemphasis of the findings and prevent future metanalysis of the body of work. The aim of this guidance is to provide researchers with a framework that encourages them to describe quality assessment and quality control procedures and outcomes in mass spectrometry and nuclear magnetic resonance spectroscopy-based methods in untargeted metabolomics, with a focus on reporting on QC samples in sufficient detail for them to be understood, trusted and replicated. There is no intent to be proscriptive with regard to analytical best practices; rather, guidance for reporting QA/QC procedures is suggested. A template that can be completed as studies progress to ensure that relevant data is collected, and further documents, are provided as on-line resources. Multiple topics should be considered when reporting QA/QC protocols and outcomes for metabolic phenotyping data. Coverage should include the role(s), sources, types, preparation and uses of the QC materials and samples generally employed in the generation of metabolomic data. Details such as sample matrices and sample preparation, the use of test mixtures and system suitability tests, blanks and technique-specific factors are considered and methods for reporting are discussed, including the importance of reporting the acceptance criteria for the QCs. To this end, the reporting of the QC samples and results are considered at two levels of detail: “minimal” and “best reporting practice” levels. The online version contains supplementary material available at 10.1007/s11306-022-01926-3.
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