Reference Standardization for Quantification and Harmonization of Large-Scale Metabolomics
Reference standardization was developed to address quantification and harmonization challenges for high-resolution metabolomics (HRM) data collected across different studies or analytical methods. Reference standardization relies on the concurrent analysis of calibrated pooled reference samples at p...
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| Veröffentlicht in: | Analytical chemistry (Washington) 2020-07, Vol.92 (13), p.8836-8844 |
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| container_title | Analytical chemistry (Washington) |
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| creator | Liu, Ken H Nellis, Mary Uppal, Karan Ma, Chunyu Tran, ViLinh Liang, Yongliang Walker, Douglas I Jones, Dean P |
| description | Reference standardization was developed to address quantification and harmonization challenges for high-resolution metabolomics (HRM) data collected across different studies or analytical methods. Reference standardization relies on the concurrent analysis of calibrated pooled reference samples at predefined intervals and enables a single-step batch correction and quantification for high-throughput metabolomics. Here, we provide quantitative measures of approximately 200 metabolites for each of three pooled reference materials (220 metabolites for Qstd3, 211 metabolites for CHEAR, 204 metabolites for NIST1950) and show application of this approach for quantification supports harmonization of metabolomics data collected from 3677 human samples in 17 separate studies analyzed by two complementary HRM methods over a 17-month period. The results establish reference standardization as a method suitable for harmonizing large-scale metabolomics data and extending capabilities to quantify large numbers of known and unidentified metabolites detected by high-resolution mass spectrometry methods. |
| doi_str_mv | 10.1021/acs.analchem.0c00338 |
| format | Article |
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Chem</addtitle><description>Reference standardization was developed to address quantification and harmonization challenges for high-resolution metabolomics (HRM) data collected across different studies or analytical methods. Reference standardization relies on the concurrent analysis of calibrated pooled reference samples at predefined intervals and enables a single-step batch correction and quantification for high-throughput metabolomics. Here, we provide quantitative measures of approximately 200 metabolites for each of three pooled reference materials (220 metabolites for Qstd3, 211 metabolites for CHEAR, 204 metabolites for NIST1950) and show application of this approach for quantification supports harmonization of metabolomics data collected from 3677 human samples in 17 separate studies analyzed by two complementary HRM methods over a 17-month period. The results establish reference standardization as a method suitable for harmonizing large-scale metabolomics data and extending capabilities to quantify large numbers of known and unidentified metabolites detected by high-resolution mass spectrometry methods.</description><subject>Analytical methods</subject><subject>Chemistry</subject><subject>Chromatography, High Pressure Liquid</subject><subject>High resolution</subject><subject>Humans</subject><subject>Hydrophobic and Hydrophilic Interactions</subject><subject>Kynurenine - analysis</subject><subject>Kynurenine - metabolism</subject><subject>Kynurenine - standards</subject><subject>Mass Spectrometry</subject><subject>Mass spectroscopy</subject><subject>Metabolites</subject><subject>Metabolome</subject><subject>Metabolomics</subject><subject>Metabolomics - methods</subject><subject>Metabolomics - standards</subject><subject>Reference materials</subject><subject>Reference Standards</subject><subject>Reproducibility of Results</subject><subject>Standardization</subject><subject>Tryptophan - analysis</subject><subject>Tryptophan - metabolism</subject><subject>Tryptophan - standards</subject><issn>0003-2700</issn><issn>1520-6882</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9UUtr3DAQFiWh2ab5B6UYcvZmJNmyfAmU0DxgS0g2veQixtrRxsG2UslbaH59teyD5JLTwMz3Yj7GvnGYchD8DG2c4oCdfaJ-ChZASv2JTXgpIFdaiwM2gbTMRQVwxL7E-AzAOXD1mR1JUdSglJywx3tyFGiwlM1HHBYYFu0rjq0fMudDdrfCYWxdazerBMiuMfR-2IG8y2YYlpTPLXaU_aIRG9_5vrXxKzt02EU62c5j9vvy58PFdT67vbq5-DHLsSzkmCvF60KVWruUNiVsQFXSYWOJSiekBNXUdVPUbqFcU2rF0VHKbIuGE2BRy2N2vtF9WTU9LSwNY8DOvIS2x_DPeGzN-8vQPpml_2sqratKiSRwuhUI_s-K4mie_Sqk10YjClEqoRWsbYoNygYfYyC3d-Bg1o2Y1IjZNWK2jSTa97fp9qRdBQkAG8Cavjf-UPM_KO2dGg</recordid><startdate>20200707</startdate><enddate>20200707</enddate><creator>Liu, Ken H</creator><creator>Nellis, Mary</creator><creator>Uppal, Karan</creator><creator>Ma, Chunyu</creator><creator>Tran, ViLinh</creator><creator>Liang, Yongliang</creator><creator>Walker, Douglas I</creator><creator>Jones, Dean P</creator><general>American Chemical Society</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7QF</scope><scope>7QO</scope><scope>7QQ</scope><scope>7SC</scope><scope>7SE</scope><scope>7SP</scope><scope>7SR</scope><scope>7TA</scope><scope>7TB</scope><scope>7TM</scope><scope>7U5</scope><scope>7U7</scope><scope>7U9</scope><scope>8BQ</scope><scope>8FD</scope><scope>C1K</scope><scope>F28</scope><scope>FR3</scope><scope>H8D</scope><scope>H8G</scope><scope>H94</scope><scope>JG9</scope><scope>JQ2</scope><scope>KR7</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope><scope>P64</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0002-9736-5828</orcidid><orcidid>https://orcid.org/0000-0001-5985-1668</orcidid></search><sort><creationdate>20200707</creationdate><title>Reference Standardization for Quantification and Harmonization of Large-Scale Metabolomics</title><author>Liu, Ken H ; Nellis, Mary ; Uppal, Karan ; Ma, Chunyu ; Tran, ViLinh ; Liang, Yongliang ; Walker, Douglas I ; Jones, Dean P</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a543t-661946588f003011b0673fabcee5f23306b99b49fd6fb5861afeefec4b1e0a493</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Analytical methods</topic><topic>Chemistry</topic><topic>Chromatography, High Pressure Liquid</topic><topic>High resolution</topic><topic>Humans</topic><topic>Hydrophobic and Hydrophilic Interactions</topic><topic>Kynurenine - analysis</topic><topic>Kynurenine - metabolism</topic><topic>Kynurenine - standards</topic><topic>Mass Spectrometry</topic><topic>Mass spectroscopy</topic><topic>Metabolites</topic><topic>Metabolome</topic><topic>Metabolomics</topic><topic>Metabolomics - methods</topic><topic>Metabolomics - standards</topic><topic>Reference materials</topic><topic>Reference Standards</topic><topic>Reproducibility of Results</topic><topic>Standardization</topic><topic>Tryptophan - analysis</topic><topic>Tryptophan - metabolism</topic><topic>Tryptophan - standards</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Liu, Ken H</creatorcontrib><creatorcontrib>Nellis, Mary</creatorcontrib><creatorcontrib>Uppal, Karan</creatorcontrib><creatorcontrib>Ma, Chunyu</creatorcontrib><creatorcontrib>Tran, ViLinh</creatorcontrib><creatorcontrib>Liang, Yongliang</creatorcontrib><creatorcontrib>Walker, Douglas I</creatorcontrib><creatorcontrib>Jones, Dean P</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Aluminium Industry Abstracts</collection><collection>Biotechnology Research Abstracts</collection><collection>Ceramic Abstracts</collection><collection>Computer and Information Systems Abstracts</collection><collection>Corrosion Abstracts</collection><collection>Electronics & Communications Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Materials Business File</collection><collection>Mechanical & Transportation Engineering Abstracts</collection><collection>Nucleic Acids Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Toxicology Abstracts</collection><collection>Virology and AIDS Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>ANTE: Abstracts in New Technology & Engineering</collection><collection>Engineering Research Database</collection><collection>Aerospace Database</collection><collection>Copper Technical Reference Library</collection><collection>AIDS and Cancer Research Abstracts</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Civil Engineering Abstracts</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Analytical chemistry (Washington)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Liu, Ken H</au><au>Nellis, Mary</au><au>Uppal, Karan</au><au>Ma, Chunyu</au><au>Tran, ViLinh</au><au>Liang, Yongliang</au><au>Walker, Douglas I</au><au>Jones, Dean P</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Reference Standardization for Quantification and Harmonization of Large-Scale Metabolomics</atitle><jtitle>Analytical chemistry (Washington)</jtitle><addtitle>Anal. 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| source | MEDLINE; ACS Publications |
| subjects | Analytical methods Chemistry Chromatography, High Pressure Liquid High resolution Humans Hydrophobic and Hydrophilic Interactions Kynurenine - analysis Kynurenine - metabolism Kynurenine - standards Mass Spectrometry Mass spectroscopy Metabolites Metabolome Metabolomics Metabolomics - methods Metabolomics - standards Reference materials Reference Standards Reproducibility of Results Standardization Tryptophan - analysis Tryptophan - metabolism Tryptophan - standards |
| title | Reference Standardization for Quantification and Harmonization of Large-Scale Metabolomics |
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