The importance of 1H-nuclear magnetic resonance spectroscopy for reference standard validation in analytical sciences
This paper highlights the importance of recording at least a (1)H nuclear magnetic resonance (NMR) spectrum to verify identity of standards used in analyses of organic materials irrespective of source. We show the importance of this approach with an example of a quantitative high-performance liquid...
Gespeichert in:
| Veröffentlicht in: | PloS one 2012, Vol.7 (7), p.e42061-e42061 |
|---|---|
| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | e42061 |
|---|---|
| container_issue | 7 |
| container_start_page | e42061 |
| container_title | PloS one |
| container_volume | 7 |
| creator | Kelman, Dovi Wright, Anthony D |
| description | This paper highlights the importance of recording at least a (1)H nuclear magnetic resonance (NMR) spectrum to verify identity of standards used in analyses of organic materials irrespective of source. We show the importance of this approach with an example of a quantitative high-performance liquid chromatography (HPLC) study undertaken with green tea extracts that required the use of several polyphenols as standards. In the course of the study one of these standards [(-)-epigallocatechin, EGC], although having the physical appearance and appropriate HPLC chromatographic behavior of EGC, proved by (1)H-NMR to be a completely different class of molecule. For us, this raised significant questions concerning validity of many published pieces of research that used quantitative HPLC methods without first performing rigorous validation of the employed standards prior to their use. This paper clearly illustrates the importance of validation of all standards used in analysis of organic materials by recording at least a (1)H-NMR spectrum of them prior to their use. |
| doi_str_mv | 10.1371/journal.pone.0042061 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_plos_</sourceid><recordid>TN_cdi_plos_journals_1325526729</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><doaj_id>oai_doaj_org_article_df0c72b80e694652a335572fbf0f72cf</doaj_id><sourcerecordid>2941553781</sourcerecordid><originalsourceid>FETCH-LOGICAL-c3711-25c34234c63869e58cd458e25a4072b5ea2ad5afa216ab7891054c85f73f9efd3</originalsourceid><addsrcrecordid>eNptUk1v1DAQjRCIlsI_QBCJC5cs_k5yQUIV0EqVuJSzNeuMt1557WAnlfbf491NqxZxsuV58-Y9z6uq95SsKG_pl22cUwC_GmPAFSGCEUVfVOe056xRjPCXT-5n1Zuct4RI3in1ujpjrBNdS-h5Nd_eYe12Y0wTBIN1tDW9asJsPEKqd7AJODlTJ8wxHAF5RDOlmE0c97WNqZQsJjyWCsUAaajvwbsBJhdD7UINReW-kICvs3EHZH5bvbLgM75bzovq94_vt5dXzc2vn9eX324aUxzShknDBePCqKK7R9mZQcgOmQRBWraWCAwGCRYYVbBuu54SKUwnbcttj3bgF9XHE-_oY9bLj2VNOZOSqZb1BXF9QgwRtnpMbgdpryM4fXyIaaMhFfEe9WCJKVM7gqoXSjLgXMqW2bUltmXGFq6vy7R5vcPBYJgS-GekzyvB3elNvNe82CFCFILPC0GKf2bMk965bNB7CBjnoptwIomUnSrQT_9A_-9OnFCmbCyXTT2KoUQfUvTQpQ8p0kuKStuHp0Yemx5iw_8CoiHHQw</addsrcrecordid><sourcetype>Open Website</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1325526729</pqid></control><display><type>article</type><title>The importance of 1H-nuclear magnetic resonance spectroscopy for reference standard validation in analytical sciences</title><source>MEDLINE</source><source>DOAJ Directory of Open Access Journals</source><source>Public Library of Science (PLoS) Journals Open Access</source><source>EZB-FREE-00999 freely available EZB journals</source><source>PubMed Central</source><source>Free Full-Text Journals in Chemistry</source><creator>Kelman, Dovi ; Wright, Anthony D</creator><contributor>Temussi, Piero Andrea</contributor><creatorcontrib>Kelman, Dovi ; Wright, Anthony D ; Temussi, Piero Andrea</creatorcontrib><description>This paper highlights the importance of recording at least a (1)H nuclear magnetic resonance (NMR) spectrum to verify identity of standards used in analyses of organic materials irrespective of source. We show the importance of this approach with an example of a quantitative high-performance liquid chromatography (HPLC) study undertaken with green tea extracts that required the use of several polyphenols as standards. In the course of the study one of these standards [(-)-epigallocatechin, EGC], although having the physical appearance and appropriate HPLC chromatographic behavior of EGC, proved by (1)H-NMR to be a completely different class of molecule. For us, this raised significant questions concerning validity of many published pieces of research that used quantitative HPLC methods without first performing rigorous validation of the employed standards prior to their use. This paper clearly illustrates the importance of validation of all standards used in analysis of organic materials by recording at least a (1)H-NMR spectrum of them prior to their use.</description><identifier>ISSN: 1932-6203</identifier><identifier>EISSN: 1932-6203</identifier><identifier>DOI: 10.1371/journal.pone.0042061</identifier><identifier>PMID: 22848701</identifier><language>eng</language><publisher>United States: Public Library of Science</publisher><subject>Agriculture ; Antioxidants ; Caffeine ; Catechin - analogs & derivatives ; Catechin - analysis ; Catechin - chemistry ; Catechin - isolation & purification ; Chemistry ; Chromatography ; Fourier transforms ; Green tea ; High performance liquid chromatography ; Laboratories ; Leaves ; Liquid chromatography ; Magnetic resonance ; Magnetic resonance spectroscopy ; Magnetic Resonance Spectroscopy - standards ; Mass spectrometry ; Metabolism ; NMR ; Nuclear magnetic resonance ; Organic materials ; Pharmaceutical industry ; Pharmaceutical sciences ; Pharmacy ; Polyphenols ; Recording ; Recovery (Medical) ; Reference Standards ; Reproducibility of Results ; Resonance ; Scientific imaging ; Spectroscopy ; Studies ; Tea ; Tea - chemistry</subject><ispartof>PloS one, 2012, Vol.7 (7), p.e42061-e42061</ispartof><rights>Kelman, Wright. This is an open-access article distributed under the terms of the Creative Commons Attribution License: https://creativecommons.org/licenses/by/4.0/ (the “License”), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><rights>2012 Kelman, Wright 2012 Kelman, Wright</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3711-25c34234c63869e58cd458e25a4072b5ea2ad5afa216ab7891054c85f73f9efd3</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC3407044/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC3407044/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,727,780,784,864,885,2102,2928,4024,23866,27923,27924,27925,53791,53793,79600,79601</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/22848701$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><contributor>Temussi, Piero Andrea</contributor><creatorcontrib>Kelman, Dovi</creatorcontrib><creatorcontrib>Wright, Anthony D</creatorcontrib><title>The importance of 1H-nuclear magnetic resonance spectroscopy for reference standard validation in analytical sciences</title><title>PloS one</title><addtitle>PLoS One</addtitle><description>This paper highlights the importance of recording at least a (1)H nuclear magnetic resonance (NMR) spectrum to verify identity of standards used in analyses of organic materials irrespective of source. We show the importance of this approach with an example of a quantitative high-performance liquid chromatography (HPLC) study undertaken with green tea extracts that required the use of several polyphenols as standards. In the course of the study one of these standards [(-)-epigallocatechin, EGC], although having the physical appearance and appropriate HPLC chromatographic behavior of EGC, proved by (1)H-NMR to be a completely different class of molecule. For us, this raised significant questions concerning validity of many published pieces of research that used quantitative HPLC methods without first performing rigorous validation of the employed standards prior to their use. This paper clearly illustrates the importance of validation of all standards used in analysis of organic materials by recording at least a (1)H-NMR spectrum of them prior to their use.</description><subject>Agriculture</subject><subject>Antioxidants</subject><subject>Caffeine</subject><subject>Catechin - analogs & derivatives</subject><subject>Catechin - analysis</subject><subject>Catechin - chemistry</subject><subject>Catechin - isolation & purification</subject><subject>Chemistry</subject><subject>Chromatography</subject><subject>Fourier transforms</subject><subject>Green tea</subject><subject>High performance liquid chromatography</subject><subject>Laboratories</subject><subject>Leaves</subject><subject>Liquid chromatography</subject><subject>Magnetic resonance</subject><subject>Magnetic resonance spectroscopy</subject><subject>Magnetic Resonance Spectroscopy - standards</subject><subject>Mass spectrometry</subject><subject>Metabolism</subject><subject>NMR</subject><subject>Nuclear magnetic resonance</subject><subject>Organic materials</subject><subject>Pharmaceutical industry</subject><subject>Pharmaceutical sciences</subject><subject>Pharmacy</subject><subject>Polyphenols</subject><subject>Recording</subject><subject>Recovery (Medical)</subject><subject>Reference Standards</subject><subject>Reproducibility of Results</subject><subject>Resonance</subject><subject>Scientific imaging</subject><subject>Spectroscopy</subject><subject>Studies</subject><subject>Tea</subject><subject>Tea - chemistry</subject><issn>1932-6203</issn><issn>1932-6203</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GNUQQ</sourceid><sourceid>DOA</sourceid><recordid>eNptUk1v1DAQjRCIlsI_QBCJC5cs_k5yQUIV0EqVuJSzNeuMt1557WAnlfbf491NqxZxsuV58-Y9z6uq95SsKG_pl22cUwC_GmPAFSGCEUVfVOe056xRjPCXT-5n1Zuct4RI3in1ujpjrBNdS-h5Nd_eYe12Y0wTBIN1tDW9asJsPEKqd7AJODlTJ8wxHAF5RDOlmE0c97WNqZQsJjyWCsUAaajvwbsBJhdD7UINReW-kICvs3EHZH5bvbLgM75bzovq94_vt5dXzc2vn9eX324aUxzShknDBePCqKK7R9mZQcgOmQRBWraWCAwGCRYYVbBuu54SKUwnbcttj3bgF9XHE-_oY9bLj2VNOZOSqZb1BXF9QgwRtnpMbgdpryM4fXyIaaMhFfEe9WCJKVM7gqoXSjLgXMqW2bUltmXGFq6vy7R5vcPBYJgS-GekzyvB3elNvNe82CFCFILPC0GKf2bMk965bNB7CBjnoptwIomUnSrQT_9A_-9OnFCmbCyXTT2KoUQfUvTQpQ8p0kuKStuHp0Yemx5iw_8CoiHHQw</recordid><startdate>2012</startdate><enddate>2012</enddate><creator>Kelman, Dovi</creator><creator>Wright, Anthony D</creator><general>Public Library of Science</general><general>Public Library of Science (PLoS)</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>3V.</scope><scope>7QG</scope><scope>7QL</scope><scope>7QO</scope><scope>7RV</scope><scope>7SN</scope><scope>7SS</scope><scope>7T5</scope><scope>7TG</scope><scope>7TM</scope><scope>7U9</scope><scope>7X2</scope><scope>7X7</scope><scope>7XB</scope><scope>88E</scope><scope>8AO</scope><scope>8C1</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>8FH</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>ATCPS</scope><scope>AZQEC</scope><scope>BBNVY</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>BHPHI</scope><scope>C1K</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>FR3</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>H94</scope><scope>HCIFZ</scope><scope>K9.</scope><scope>KB.</scope><scope>KB0</scope><scope>KL.</scope><scope>L6V</scope><scope>LK8</scope><scope>M0K</scope><scope>M0S</scope><scope>M1P</scope><scope>M7N</scope><scope>M7P</scope><scope>M7S</scope><scope>NAPCQ</scope><scope>P5Z</scope><scope>P62</scope><scope>P64</scope><scope>PATMY</scope><scope>PDBOC</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PTHSS</scope><scope>PYCSY</scope><scope>RC3</scope><scope>7X8</scope><scope>5PM</scope><scope>DOA</scope></search><sort><creationdate>2012</creationdate><title>The importance of 1H-nuclear magnetic resonance spectroscopy for reference standard validation in analytical sciences</title><author>Kelman, Dovi ; Wright, Anthony D</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3711-25c34234c63869e58cd458e25a4072b5ea2ad5afa216ab7891054c85f73f9efd3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Agriculture</topic><topic>Antioxidants</topic><topic>Caffeine</topic><topic>Catechin - analogs & derivatives</topic><topic>Catechin - analysis</topic><topic>Catechin - chemistry</topic><topic>Catechin - isolation & purification</topic><topic>Chemistry</topic><topic>Chromatography</topic><topic>Fourier transforms</topic><topic>Green tea</topic><topic>High performance liquid chromatography</topic><topic>Laboratories</topic><topic>Leaves</topic><topic>Liquid chromatography</topic><topic>Magnetic resonance</topic><topic>Magnetic resonance spectroscopy</topic><topic>Magnetic Resonance Spectroscopy - standards</topic><topic>Mass spectrometry</topic><topic>Metabolism</topic><topic>NMR</topic><topic>Nuclear magnetic resonance</topic><topic>Organic materials</topic><topic>Pharmaceutical industry</topic><topic>Pharmaceutical sciences</topic><topic>Pharmacy</topic><topic>Polyphenols</topic><topic>Recording</topic><topic>Recovery (Medical)</topic><topic>Reference Standards</topic><topic>Reproducibility of Results</topic><topic>Resonance</topic><topic>Scientific imaging</topic><topic>Spectroscopy</topic><topic>Studies</topic><topic>Tea</topic><topic>Tea - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kelman, Dovi</creatorcontrib><creatorcontrib>Wright, Anthony D</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Animal Behavior Abstracts</collection><collection>Bacteriology Abstracts (Microbiology B)</collection><collection>Biotechnology Research Abstracts</collection><collection>Nursing & Allied Health Database</collection><collection>Ecology Abstracts</collection><collection>Entomology Abstracts (Full archive)</collection><collection>Immunology Abstracts</collection><collection>Meteorological & Geoastrophysical Abstracts</collection><collection>Nucleic Acids Abstracts</collection><collection>Virology and AIDS Abstracts</collection><collection>Agricultural Science Collection</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Medical Database (Alumni Edition)</collection><collection>ProQuest Pharma Collection</collection><collection>Public Health Database</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest Natural Science Collection</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>Advanced Technologies & Aerospace Collection</collection><collection>Agricultural & Environmental Science Collection</collection><collection>ProQuest Central Essentials</collection><collection>Biological Science Collection</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>Natural Science Collection</collection><collection>Environmental Sciences and Pollution Management</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central Korea</collection><collection>Engineering Research Database</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>AIDS and Cancer Research Abstracts</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Materials Science Database</collection><collection>Nursing & Allied Health Database (Alumni Edition)</collection><collection>Meteorological & Geoastrophysical Abstracts - Academic</collection><collection>ProQuest Engineering Collection</collection><collection>ProQuest Biological Science Collection</collection><collection>Agricultural Science Database</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>Medical Database</collection><collection>Algology Mycology and Protozoology Abstracts (Microbiology C)</collection><collection>Biological Science Database</collection><collection>Engineering Database</collection><collection>Nursing & Allied Health Premium</collection><collection>Advanced Technologies & Aerospace Database</collection><collection>ProQuest Advanced Technologies & Aerospace Collection</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>Environmental Science Database</collection><collection>Materials Science Collection</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>Engineering Collection</collection><collection>Environmental Science Collection</collection><collection>Genetics Abstracts</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><collection>DOAJ Directory of Open Access Journals</collection><jtitle>PloS one</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kelman, Dovi</au><au>Wright, Anthony D</au><au>Temussi, Piero Andrea</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The importance of 1H-nuclear magnetic resonance spectroscopy for reference standard validation in analytical sciences</atitle><jtitle>PloS one</jtitle><addtitle>PLoS One</addtitle><date>2012</date><risdate>2012</risdate><volume>7</volume><issue>7</issue><spage>e42061</spage><epage>e42061</epage><pages>e42061-e42061</pages><issn>1932-6203</issn><eissn>1932-6203</eissn><abstract>This paper highlights the importance of recording at least a (1)H nuclear magnetic resonance (NMR) spectrum to verify identity of standards used in analyses of organic materials irrespective of source. We show the importance of this approach with an example of a quantitative high-performance liquid chromatography (HPLC) study undertaken with green tea extracts that required the use of several polyphenols as standards. In the course of the study one of these standards [(-)-epigallocatechin, EGC], although having the physical appearance and appropriate HPLC chromatographic behavior of EGC, proved by (1)H-NMR to be a completely different class of molecule. For us, this raised significant questions concerning validity of many published pieces of research that used quantitative HPLC methods without first performing rigorous validation of the employed standards prior to their use. This paper clearly illustrates the importance of validation of all standards used in analysis of organic materials by recording at least a (1)H-NMR spectrum of them prior to their use.</abstract><cop>United States</cop><pub>Public Library of Science</pub><pmid>22848701</pmid><doi>10.1371/journal.pone.0042061</doi><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1932-6203 |
| ispartof | PloS one, 2012, Vol.7 (7), p.e42061-e42061 |
| issn | 1932-6203 1932-6203 |
| language | eng |
| recordid | cdi_plos_journals_1325526729 |
| source | MEDLINE; DOAJ Directory of Open Access Journals; Public Library of Science (PLoS) Journals Open Access; EZB-FREE-00999 freely available EZB journals; PubMed Central; Free Full-Text Journals in Chemistry |
| subjects | Agriculture Antioxidants Caffeine Catechin - analogs & derivatives Catechin - analysis Catechin - chemistry Catechin - isolation & purification Chemistry Chromatography Fourier transforms Green tea High performance liquid chromatography Laboratories Leaves Liquid chromatography Magnetic resonance Magnetic resonance spectroscopy Magnetic Resonance Spectroscopy - standards Mass spectrometry Metabolism NMR Nuclear magnetic resonance Organic materials Pharmaceutical industry Pharmaceutical sciences Pharmacy Polyphenols Recording Recovery (Medical) Reference Standards Reproducibility of Results Resonance Scientific imaging Spectroscopy Studies Tea Tea - chemistry |
| title | The importance of 1H-nuclear magnetic resonance spectroscopy for reference standard validation in analytical sciences |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-28T21%3A41%3A41IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_plos_&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=The%20importance%20of%201H-nuclear%20magnetic%20resonance%20spectroscopy%20for%20reference%20standard%20validation%20in%20analytical%20sciences&rft.jtitle=PloS%20one&rft.au=Kelman,%20Dovi&rft.date=2012&rft.volume=7&rft.issue=7&rft.spage=e42061&rft.epage=e42061&rft.pages=e42061-e42061&rft.issn=1932-6203&rft.eissn=1932-6203&rft_id=info:doi/10.1371/journal.pone.0042061&rft_dat=%3Cproquest_plos_%3E2941553781%3C/proquest_plos_%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1325526729&rft_id=info:pmid/22848701&rft_doaj_id=oai_doaj_org_article_df0c72b80e694652a335572fbf0f72cf&rfr_iscdi=true |