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
Yamil Simon, Mark S. Lowenthal, Lisa E. Kilpatrick, Maureen L. Sampson, Kelly H. Telu, Paul A. Rudnick, William G. Mallard, Daniel W. Bearden, Tracey B. Schock, Dmitrii V. Tchekhovskoi, Niksa Blonder, Xinjian Yan, Yuxue Liang, Yufang Zheng, William E. Wallace, Pedatsur Neta, Karen W. Phinney, Alan T. Remaley, Stephen E. Stein
Recent progress in metabolomics and the development of increasingly sensitive analytical techniques have renewed interest in global profiling, i.e., semi-quantitative 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 364 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, run-to-run, batch-to-batch, and inter-laboratory comparisons 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 tests are within the recommended ranges, despite its pooled source. 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:/srmd.nist.gov/.