Metabolite Profiling of a NIST Standard Reference Material for Human Plasma (SRM 1950): GC-MS, LC-MS, NMR, and Clinical Laboratory Analyses, Libraries, and Web-Based Resources
Metabolite Profiling of a NIST Standard Reference Material for Human Plasma (SRM 1950): GC-MS, LC-MS, NMR, and Clinical Laboratory Analyses, Libraries, and Web-Based Resources
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DOI：
10.1021/ac402503m
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发表时间：
2013-12-17
影响因子：
7.4
通讯作者：
Stein, Stephen E.
中科院分区：
文献类型：
--
作者：
Simon-Manso, Yamil;Lowenthal, Mark S.;Stein, Stephen E.
代谢组学的最新进展和日益敏感的分析技术的发展重新引起了人们对全球分析的兴趣，即对生物液体的所有化学成分进行半定量监测。在这项工作中，我们对NIST SRM 1950“人类血浆中的代谢物”进行了全球分析，使用GC-MS， LC-MS和NMR代谢组覆盖范围，困难和每个平台上实验的可重复性进行了讨论。在该材料中共鉴定出353种代谢物。GC-MS提供了65种独特的鉴定方法，除了LC-MS不能直接发现的一些小糖外，大多数NMR鉴定方法与LC-MS鉴定方法重叠。此外，可重复性和中等精度分析表明，SRM 1950谱图具有足够的可重复性，可以将该材料视为区分分析和生物变异的良好选择。临床实验室数据显示，大多数结果都在每个测定的参考范围内。内部计算工具已经开发或修改为MS数据处理和交互式网络显示：所有数据和程序都可以在http://peptide.nist.gov/和http://srmd.nist.gov/免费在线获得。
Recent progress in metabolomics and the development of increasingly sensitive analytical techniques have renewed interest in global profiling, i.e., semiquantitative monitoring of all chemical constituents of biological fluids. In this work, we have performed global profiling of NIST SRM 1950, "Metabolites in Human Plasma", using GC-MS, LC-MS, and NMR Metabolome coverage, difficulties, and reproducibility of the experiments on each platform are discussed. A total of 353 metabolites have been identified in this material. GC-MS provides 65 unique identifications, and most of the identifications from NMR overlap with the LC-MS identifications, except for some small sugars that are not directly found by LC-MS. Also, repeatability and intermediate precision analyses show that the SRM 1950 profiling is reproducible enough to consider this material as a good choice to distinguish between analytical and biological variability. Clinical laboratory data shows that most results are within the reference ranges for each assay. In-house computational tools have been developed or modified for MS data processing and interactive web display: All data and programs are freely available online at http://peptide.nist.gov/ and http://srmd.nist.gov/.