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/ .

Lipid concentrations in standard reference material (SRM) 1950: results from an interlaboratory comparison exercise for lipidomics

“…The basic framework of the National Institute of Standards and Technology (NIST) interlaboratory comparison for lipidomics was to distribute one vial of Standard Reference Material (SRM) 1950 -Metabolites in Frozen Human Plasma to each participating laboratory, and to encourage each participant to employ the analytical methodologies that they typically use to quantify lipids in their laboratory. SRM 1950 was chosen as the vehicle for the comparison exercise as it has been previously recognized and promoted as an appropriate reference material for metabolomics (1)(2)(3)(4)(5). In addition, SRM 1950 was constructed to approximate "normal" blood plasma indicative of the United States population (see http://srm1950.nist.gov/).…”

Metabolomic Characterization of Knockout Mutants in Arabidopsis: Development of a Metabolite Profiling Database for Knockout Mutants in Arabidopsis

“…The identification of metabolomic behaviors under abiotic stresses such as UV irradiation, cold, and drought may help us understand differences in the responses to such stresses. Our findings emphasize that in conducting metaanalyses of publicly available metabolomics data from different laboratories, careful processing of experimental metadata and the use of NIST Standard Reference Material (SRM 1950, Metabolites in Human Plasma;Simón-Manso et al, 2013) are necessary. This may facilitate the sharing of similar metabolomics data sets among laboratories.…”

ASICS: an automatic method for identification and quantification of metabolites in complex 1D 1H NMR spectra

“…BAYESIL identified 44 compounds (20 in common with the expert at level 1), Chenomx identified 78 compounds (17 in common with the expert at level 1) whereas Simón-Manso et al (2013) identified 39 compounds in filtered plasma (21 in common with the expert at level 1). In addition to the 21 compounds common with Simón-Manso et al (2013), ASICS allowed identifying L-Serine and GPC that were further confirmed by the NMR experts at level 1 using 1 H and 13 C chemical shifts compared with reference compounds. Furthermore, ASICS also pointed out 21 other compounds that were not identified at level 1 by the NMR expert.…”