Mandal Rupasri, Zheng Jiamin, Zhang Lun, Oler Eponine, LeVatte Marcia A, Berjanskii Mark, Lipfert Matthias, Han Jun, Borchers Christoph H, Wishart David S
Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada.
Department of Biochemistry & Microbiology, University of Victoria, Victoria, British Columbia V8W 2Y2, Canada.
Anal Chem. 2025 Jan 14;97(1):667-675. doi: 10.1021/acs.analchem.4c05018. Epub 2025 Jan 5.
Many analytical methods have been developed for performing targeted metabolomics. By combining multiple analytical techniques, comprehensive coverage of the metabolome can be achieved. We combined multiple analytical techniques to comprehensively and quantitatively characterize the widely studied NIST human plasma reference material, SRM 1950. Our goal was to provide a large, well-validated list of confident metabolite concentration values (i.e., benchmarks) to assist the metabolomics community in its calibration and comparison efforts. We used four analytical platforms: high-resolution NMR spectroscopy, direct injection tandem MS (DI-MS/MS), liquid chromatography tandem MS (LC-MS/MS), and inductively coupled plasma MS (ICP-MS). Eight validated analytical assays were run, yielding accurate quantitative measurements for 728 unique metabolites or metabolite species. Through computer-aided literature mining, we identified another 330 unique metabolites previously quantified in SRM 1950. We compared NIST-certified values along with literature-derived concentrations/ranges to the metabolite concentrations measured by our four platforms and eight assays. From these assays/platforms, we generated a list of high-confidence concentration values of 1058 metabolites or metabolite species in SRM 1950 including data for 60 amino acids/related compounds, 48 bile acids, 72 amines/sugars/alcohols, 21 metals, 8 catecholamines, 11 vitamins, 92 organic acids, 40 fatty acids/steroids/nucleobases/indole derivatives, 5 polyfluorinated compounds, 7 carotenoids, 39 acylcarnitines, 76 oxylipins, 13 sterols, and 566 lipids/lipid species. This data set represents the most complete quantitative characterization of SRM 1950. An online database (SRM1950-DB) containing 1058 plasma metabolites/metabolite species in SRM 1950, their structures, HMDB IDs, mass, chemical class, concentrations, references, and reliability is freely available at https://srm1950-data.wishartlab.com.
已经开发了许多分析方法来进行靶向代谢组学研究。通过结合多种分析技术，可以实现对代谢组的全面覆盖。我们结合了多种分析技术，对广泛研究的美国国家标准与技术研究院（NIST）人血浆参考物质SRM 1950进行了全面定量表征。我们的目标是提供一个经过充分验证的大量可靠代谢物浓度值列表（即基准），以协助代谢组学领域进行校准和比较工作。我们使用了四个分析平台：高分辨率核磁共振光谱法、直接进样串联质谱法（DI-MS/MS）、液相色谱串联质谱法（LC-MS/MS）和电感耦合等离子体质谱法（ICP-MS）。进行了八项经过验证的分析测定，对728种独特的代谢物或代谢物种类进行了准确的定量测量。通过计算机辅助文献挖掘，我们又鉴定出另外330种先前在SRM 1950中定量的独特代谢物。我们将NIST认证值以及文献中得出的浓度/范围与通过我们的四个平台和八项测定测得的代谢物浓度进行了比较。通过这些测定/平台，我们生成了一份包含SRM 1950中1058种代谢物或代谢物种类的高置信度浓度值列表，其中包括60种氨基酸/相关化合物、48种胆汁酸、72种胺/糖/醇、21种金属、8种儿茶酚胺、11种维生素、92种有机酸、40种脂肪酸/类固醇/核碱基/吲哚衍生物、5种多氟化合物、7种类胡萝卜素、39种酰基肉碱、76种氧化脂质、13种甾醇和566种脂质/脂质种类的数据。该数据集代表了SRM 1950最完整的定量表征。一个在线数据库（SRM1950-DB），其中包含SRM 1950中的1058种血浆代谢物/代谢物种类、它们的结构、HMDB ID、质量、化学类别、浓度、参考文献和可靠性，可在https://srm1950-data.wishartlab.com上免费获取。
