Abstract：
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 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.
摘要：
证明代谢表型研究（代谢组学/代谢组学）中产生的数据具有良好的质量，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样本，是这个过程的一个重要和不断发展的方面。然而,研究中遵循的质量保证/质量控制程序的不充分或不正确报告可能会导致对研究结果的误解或过分强调，并阻止对工作主体的未来分析。
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波谱的方法的质量评估和质量控制程序和结果。重点是充分详细地报告QC样品，以便他们理解，信任和复制。在分析最佳做法方面，没有打算废除；相反，建议报告QA/QC程序的指导。可以随着研究的进展而完成的模板，以确保收集相关数据，和进一步的文件，作为在线资源提供。
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。覆盖范围应包括角色，来源,类型,通常用于产生代谢组学数据的QC材料和样品的制备和使用。样品矩阵和样品制备等详细信息，使用测试混合物和系统适用性测试，考虑了空白和技术特定因素，并讨论了报告方法，包括报告质量管理体系验收标准的重要性。为此,质量控制样品和结果的报告在两个详细级别考虑:“最低”和“最佳报告实践”级别。
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波谱的方法的质量评估和质量控制程序和结果。重点是充分详细地报告QC样品，以便他们理解，信任和复制。在分析最佳做法方面，没有打算废除；相反，建议报告QA/QC程序的指导。可以随着研究的进展而完成的模板，以确保收集相关数据，和进一步的文件，作为在线资源提供。
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。覆盖范围应包括角色，来源,类型,通常用于产生代谢组学数据的QC材料和样品的制备和使用。样品矩阵和样品制备等详细信息，使用测试混合物和系统适用性测试，考虑了空白和技术特定因素，并讨论了报告方法，包括报告质量管理体系验收标准的重要性。为此,质量控制样品和结果的报告在两个详细级别考虑:“最低”和“最佳报告实践”级别。
