Critical assessment of chromatographic metadata in publicly available metabolomics data repositories.
Critical assessment of chromatographic metadata in publicly available metabolomics data repositories.
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DOI：
10.1007/s11306-022-01956-x
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发表时间：
2022-11-27
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--
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代谢物的结构鉴定是当前基于非靶向液相色谱-质谱（LC-MS）的代谢组学的瓶颈之一。代谢组学标准倡议开发了一个多级系统来报告代谢物鉴定的置信度，其中涉及 MS、MS/MS 和正交数据的使用。保留时间 (RT) 的附加正交信息可以克服由于相似或相同的碎片模式（例如异构体化合物）造成的限制，因为它是每个色谱设置都不同的系统属性。与 MS 数据相比，RT 数据的共享并不普遍。数据的质量及其（重）可用性在很大程度上取决于元数据的质量。我们的目的是评估公共代谢组学存储库中元数据的覆盖范围和质量。我们了解了当前色谱分离条件报告的概况。为此，我们将以下信息定义为必须提供的重要详细信息：色谱柱名称和尺寸、流速、温度、洗脱液成分和梯度。我们发现 70% 的色谱设置描述不完整（根据我们的定义），另外 10% 的描述包含不明确和/或不正确的信息。因此，只有大约 20% 的描述允许进一步（重新）使用数据，例如用于 RT 预测。因此，我们开始为色谱元数据开发统一和标准化的符号，并对洗脱液、色谱柱和梯度进行详细和具体的描述。色谱元数据的报告目前并不统一。我们对元数据报告的推荐建议将使未来报告更加标准化和自动化。在线版本包含可在 10.1007/s11306-022-01956-x 获取的补充材料。
The structural identification of metabolites represents one of the current bottlenecks in non-targeted liquid chromatography-mass spectrometry (LC–MS) based metabolomics. The Metabolomics Standard Initiative has developed a multilevel system to report confidence in metabolite identification, which involves the use of MS, MS/MS and orthogonal data. Limitations due to similar or same fragmentation pattern (e.g. isomeric compounds) can be overcome by the additional orthogonal information of the retention time (RT), since it is a system property that is different for each chromatographic setup. In contrast to MS data, sharing of RT data is not as widespread. The quality of data and its (re-)useability depend very much on the quality of the metadata. We aimed to evaluate the coverage and quality of this metadata from public metabolomics repositories. We acquired an overview on the current reporting of chromatographic separation conditions. For this purpose, we defined the following information as important details that have to be provided: column name and dimension, flow rate, temperature, composition of eluents and gradient. We found that 70% of descriptions of the chromatographic setups are incomplete (according to our definition) and an additional 10% of the descriptions contained ambiguous and/or incorrect information. Accordingly, only about 20% of the descriptions allow further (re-)use of the data, e.g. for RT prediction. Therefore, we have started to develop a unified and standardized notation for chromatographic metadata with detailed and specific description of eluents, columns and gradients. Reporting of chromatographic metadata is currently not unified. Our recommended suggestions for metadata reporting will enable more standardization and automatization in future reporting. The online version contains supplementary material available at 10.1007/s11306-022-01956-x.
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影响因子：
7.4
作者：
Tsugawa H;Kind T;Nakabayashi R;Yukihira D;Tanaka W;Cajka T;Saito K;Fiehn O;Arita M
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影响因子：
9.8
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通讯作者：
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影响因子：
14.9
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通讯作者：
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影响因子：
2.5
作者：
Smith, CA;O'Maille, G;Siuzdak, G
通讯作者：
Siuzdak, G
影响因子：
4.3
作者：
Stoffel, Rainer;Quilliam, Michael A.;Hardt, Normand;Fridstrom, Anders;Witting, Michael
通讯作者：
Witting, Michael