Metabolomics Test Materials for Quality Control: A Study of a Urine Materials Suite

Metabolites

卷:9

Yamil Simón-Manso¹  WericksonF. C. Rocha²  KatriceA. Lippa²  Niksa Blonder²  DanielW. Bearden²  BruceA. Benner²  DavidA. Sheen²  Ramesh Marupaka³  Haiwei Gu⁴  Daniel Raftery⁵  G.A. Nagana Gowda⁵  AmritaK. Cheema⁶  KhyatiY. Mehta⁶  LauraK. Schnackenberg⁷  RichardD. Beger⁷  Jinchun Sun⁷ 

[1] Biomolecular Measurement Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA;

[2] Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA;

[3] Clinical Toxicology at CIAN Diagnostics, Frederick, MD 21703, USA;

[4] College of Health Solutions, Arizona State University, Phoenix, AZ 85004, USA;

[5] Department of Anesthesiology and Pain Medicine, Mitochondria and Metabolism Center, University of Washington, Seattle, WA 98109, USA;

[6] Department of Oncology, Lombardi Comprehensive Cancer Center, Georgetown University Medical Center, Washington, DC 20057, USA;

[7] Division of Systems Biology, National Center for Toxicological Research, U.S. Food and Drug Administration, Jefferson, AR 72079, USA;

关键词: interlaboratory study;    nuclear magnetic resonance;    chromatography;    principal components analysis;    reproducibility;   

DOI  :  10.3390/metabo9110270

来源: DOAJ

【 摘 要 】

There is a lack of experimental reference materials and standards for metabolomics measurements, such as urine, plasma, and other human fluid samples. Reasons include difficulties with supply, distribution, and dissemination of information about the materials. Additionally, there is a long lead time because reference materials need their compositions to be fully characterized with uncertainty, a labor-intensive process for material containing thousands of relevant compounds. Furthermore, data analysis can be hampered by different methods using different software by different vendors. In this work, we propose an alternative implementation of reference materials. Instead of characterizing biological materials based on their composition, we propose using untargeted metabolomic data such as nuclear magnetic resonance (NMR) or gas and liquid chromatography-mass spectrometry (GC-MS and LC-MS) profiles. The profiles are then distributed with the material accompanying the certificate, so that researchers can compare their own metabolomic measurements with the reference profiles. To demonstrate this approach, we conducted an interlaboratory study (ILS) in which seven National Institute of Standards and Technology (NIST) urine Standard Reference Material^®s (SRM^®s) were distributed to participants, who then returned the metabolomic data to us. We then implemented chemometric methods to analyze the data together to estimate the uncertainties in the current measurement techniques. The participants identified similar patterns in the profiles that distinguished the seven samples. Even when the number of spectral features is substantially different between platforms, a collective analysis still shows significant overlap that allows reliable comparison between participants. Our results show that a urine suite such as that used in this ILS could be employed for testing and harmonization among different platforms. A limited quantity of test materials will be made available for researchers who are willing to repeat the protocols presented here and contribute their data.

【 授权许可】

Unknown