title: 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.
abstract: 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/ .
authors.affiliation: Biomolecular Measurement Division, National Institute of Standards and Technology , Gaithersburg, Maryland 20899-8380, United States.
authors.forename: Yamil
authors.initials: Y
authors.lastname: Simón-Manso
authors.forename: Mark S
authors.initials: MS
authors.lastname: Lowenthal
authors.forename: Lisa E
authors.initials: LE
authors.lastname: Kilpatrick
authors.forename: Maureen L
authors.initials: ML
authors.lastname: Sampson
authors.forename: Kelly H
authors.initials: KH
authors.lastname: Telu
authors.forename: Paul A
authors.initials: PA
authors.lastname: Rudnick
authors.forename: W Gary
authors.initials: WG
authors.lastname: Mallard
authors.forename: Daniel W
authors.initials: DW
authors.lastname: Bearden
authors.forename: Tracey B
authors.initials: TB
authors.lastname: Schock
authors.forename: Dmitrii V
authors.initials: DV
authors.lastname: Tchekhovskoi
authors.forename: Niksa
authors.initials: N
authors.lastname: Blonder
authors.forename: Xinjian
authors.initials: X
authors.lastname: Yan
authors.forename: Yuxue
authors.initials: Y
authors.lastname: Liang
authors.forename: Yufang
authors.initials: Y
authors.lastname: Zheng
authors.forename: William E
authors.initials: WE
authors.lastname: Wallace
authors.forename: Pedatsur
authors.initials: P
authors.lastname: Neta
authors.forename: Karen W
authors.initials: KW
authors.lastname: Phinney
authors.forename: Alan T
authors.initials: AT
authors.lastname: Remaley
authors.forename: Stephen E
authors.initials: SE
authors.lastname: Stein
mesh_terms: D053000:Analytic Sample Preparation Methods; D001774:Blood Chemical Analysis / Q000592:standards*; D002853:Chromatography, Liquid / Q000592:standards*; D008401:Gas Chromatography-Mass Spectrometry / Q000592:standards*; D006801:Humans; D020407:Internet; D009682:Magnetic Resonance Spectroscopy / Q000592:standards*; D055432:Metabolomics / Q000592:standards*; D012015:Reference Standards; D012984:Software; D014481:United States; D037041:United States Government Agencies