Relaxation times of spin states of all ranks and orders of quadrupolar nuclei estimated from NMR z-spectra: Markov chain Monte Carlo analysis applied to 7Li + and 23Na + in stretched hydrogels
NMR z-spectra of 23Na + in stretched carageenan gel analyzed by the Markov chain Monte Carlo (MCMC) method gave robust estimates of nine relaxation times. [Display omitted] ► NMR z-spectra of 7Li + and 23Na + in stretched hydrogels show five critical values. ► The mathematical representation of z-sp...
Gespeichert in:
| Veröffentlicht in: | Journal of magnetic resonance (1997) 2011-09, Vol.212 (1), p.40-46 |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 46 |
|---|---|
| container_issue | 1 |
| container_start_page | 40 |
| container_title | Journal of magnetic resonance (1997) |
| container_volume | 212 |
| creator | Kuchel, Philip W. Naumann, Christoph Puckeridge, Max Chapman, Bogdan E. Szekely, David |
| description | NMR
z-spectra of
23Na
+ in stretched carageenan gel analyzed by the Markov chain Monte Carlo (MCMC) method gave robust estimates of nine relaxation times.
[Display omitted]
► NMR
z-spectra of
7Li
+ and
23Na
+ in stretched hydrogels show five critical values. ► The mathematical representation of
z-spectra from spin-3/2 nuclei contains nine distinct relaxation rate constants. ► Relaxation times of the various spherical tensors differ markedly. ► The Markov chain Monte Carlo (MCMC) method yielded statistically robust estimates of the parameter values. ► The approach can estimate all relaxation times under many experimental circumstances.
The NMR
z-spectra of
7Li
+ and
23Na
+ in stretched hydrogels contain five minima, or critical values, with a sharp “dagger” on the central dip. The mathematical representation of such
z-spectra from spin-3/2 nuclei contains nine distinct (the total is 15 but there is redundancy of the ± order-numbers) relaxation rate constants that are unique for each of the spin states, up to rank 3, order 3.
We present an approach to multiple-parameter-value estimation that exploits the high level of separability of the effects of each of the relaxation rate constants on the features of the
z-spectrum. The Markov chain Monte Carlo (MCMC) method is computationally demanding but it yielded statistically robust estimates (low coefficients of variation) of the parameter values. We describe the implementation of the MCMC analysis (in the present context) and posit that it can obviate the need for using multiple-quantum filtered RF-pulse sequences to estimate all relaxation rate constants/times under experimentally favorable, but readily achievable, circumstances. |
| doi_str_mv | 10.1016/j.jmr.2011.06.006 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_885909701</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S1090780711001935</els_id><sourcerecordid>885909701</sourcerecordid><originalsourceid>FETCH-LOGICAL-c1975-14aa0e59fcda32a87db2c2fbf78512689b46c45afef43168688eefb63354490a3</originalsourceid><addsrcrecordid>eNp9kc9u1DAQxiMEoqXwAFyQbxxQgp3EjgOnasU_abdIFZytiT1mvfXGqZ1ULE_Ho-HuFo6cPLa-7zee-YriJaMVo0y83VW7faxqylhFRUWpeFScM9qLkkouHh9rWnaSdmfFs5R2NAt5R58WZzXr2prX_Lz4fY0efsLswkhmt8dEgiVpciNJM8ynK3hPIow3icBoSIgG4_H9dgETlyl4iGRctEdHMGVI9hliY9iTq801-VWmCfUc4R3ZQLwJd0RvIfM3YZyRrCD6kLngD8nlBtPkXXbPgXRrR94cO9bNFeTy-KeIs95mwfZgYviBPj0vnljwCV88nBfF948fvq0-l-uvn76sLtelZn3HS9YCUOS91QaaGmRnhlrXdrCd5KwWsh9aoVsOFm3bMCGFlIh2EE3D27an0FwUr0_cKYbbJc-p9i5p9B5GDEtSUvKe9h1lWclOSh1DShGtmmJeSjwoRtV9bmqncm7qPjdFhcq5Zc-rB_oy7NH8c_wNKgvenwR5ZLxzGFXSDkeNxsW8XWWC-w_-D6ijqqQ</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>885909701</pqid></control><display><type>article</type><title>Relaxation times of spin states of all ranks and orders of quadrupolar nuclei estimated from NMR z-spectra: Markov chain Monte Carlo analysis applied to 7Li + and 23Na + in stretched hydrogels</title><source>MEDLINE</source><source>ScienceDirect Journals (5 years ago - present)</source><creator>Kuchel, Philip W. ; Naumann, Christoph ; Puckeridge, Max ; Chapman, Bogdan E. ; Szekely, David</creator><creatorcontrib>Kuchel, Philip W. ; Naumann, Christoph ; Puckeridge, Max ; Chapman, Bogdan E. ; Szekely, David</creatorcontrib><description>NMR
z-spectra of
23Na
+ in stretched carageenan gel analyzed by the Markov chain Monte Carlo (MCMC) method gave robust estimates of nine relaxation times.
[Display omitted]
► NMR
z-spectra of
7Li
+ and
23Na
+ in stretched hydrogels show five critical values. ► The mathematical representation of
z-spectra from spin-3/2 nuclei contains nine distinct relaxation rate constants. ► Relaxation times of the various spherical tensors differ markedly. ► The Markov chain Monte Carlo (MCMC) method yielded statistically robust estimates of the parameter values. ► The approach can estimate all relaxation times under many experimental circumstances.
The NMR
z-spectra of
7Li
+ and
23Na
+ in stretched hydrogels contain five minima, or critical values, with a sharp “dagger” on the central dip. The mathematical representation of such
z-spectra from spin-3/2 nuclei contains nine distinct (the total is 15 but there is redundancy of the ± order-numbers) relaxation rate constants that are unique for each of the spin states, up to rank 3, order 3.
We present an approach to multiple-parameter-value estimation that exploits the high level of separability of the effects of each of the relaxation rate constants on the features of the
z-spectrum. The Markov chain Monte Carlo (MCMC) method is computationally demanding but it yielded statistically robust estimates (low coefficients of variation) of the parameter values. We describe the implementation of the MCMC analysis (in the present context) and posit that it can obviate the need for using multiple-quantum filtered RF-pulse sequences to estimate all relaxation rate constants/times under experimentally favorable, but readily achievable, circumstances.</description><identifier>ISSN: 1090-7807</identifier><identifier>EISSN: 1096-0856</identifier><identifier>DOI: 10.1016/j.jmr.2011.06.006</identifier><identifier>PMID: 21742525</identifier><language>eng</language><publisher>United States: Elsevier Inc</publisher><subject>7Li NMR ; Algorithms ; Aligned media in NMR ; Carrageenan - chemistry ; Data Interpretation, Statistical ; Deuterium Oxide - chemistry ; Hydrogels - analysis ; Isotopes ; Lithium - chemistry ; Magnetic Resonance Spectroscopy ; Markov chain Monte Carlo method ; Markov Chains ; Monte Carlo Method ; Parameter estimation ; Radio Waves ; Residual quadrupolar coupling ; Sodium - chemistry ; Sodium Isotopes ; Stretched gel ; Water - chemistry ; z-spectrum</subject><ispartof>Journal of magnetic resonance (1997), 2011-09, Vol.212 (1), p.40-46</ispartof><rights>2011</rights><rights>Crown Copyright © 2011. Published by Elsevier Inc. All rights reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c1975-14aa0e59fcda32a87db2c2fbf78512689b46c45afef43168688eefb63354490a3</citedby><cites>FETCH-LOGICAL-c1975-14aa0e59fcda32a87db2c2fbf78512689b46c45afef43168688eefb63354490a3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.jmr.2011.06.006$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/21742525$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Kuchel, Philip W.</creatorcontrib><creatorcontrib>Naumann, Christoph</creatorcontrib><creatorcontrib>Puckeridge, Max</creatorcontrib><creatorcontrib>Chapman, Bogdan E.</creatorcontrib><creatorcontrib>Szekely, David</creatorcontrib><title>Relaxation times of spin states of all ranks and orders of quadrupolar nuclei estimated from NMR z-spectra: Markov chain Monte Carlo analysis applied to 7Li + and 23Na + in stretched hydrogels</title><title>Journal of magnetic resonance (1997)</title><addtitle>J Magn Reson</addtitle><description>NMR
z-spectra of
23Na
+ in stretched carageenan gel analyzed by the Markov chain Monte Carlo (MCMC) method gave robust estimates of nine relaxation times.
[Display omitted]
► NMR
z-spectra of
7Li
+ and
23Na
+ in stretched hydrogels show five critical values. ► The mathematical representation of
z-spectra from spin-3/2 nuclei contains nine distinct relaxation rate constants. ► Relaxation times of the various spherical tensors differ markedly. ► The Markov chain Monte Carlo (MCMC) method yielded statistically robust estimates of the parameter values. ► The approach can estimate all relaxation times under many experimental circumstances.
The NMR
z-spectra of
7Li
+ and
23Na
+ in stretched hydrogels contain five minima, or critical values, with a sharp “dagger” on the central dip. The mathematical representation of such
z-spectra from spin-3/2 nuclei contains nine distinct (the total is 15 but there is redundancy of the ± order-numbers) relaxation rate constants that are unique for each of the spin states, up to rank 3, order 3.
We present an approach to multiple-parameter-value estimation that exploits the high level of separability of the effects of each of the relaxation rate constants on the features of the
z-spectrum. The Markov chain Monte Carlo (MCMC) method is computationally demanding but it yielded statistically robust estimates (low coefficients of variation) of the parameter values. We describe the implementation of the MCMC analysis (in the present context) and posit that it can obviate the need for using multiple-quantum filtered RF-pulse sequences to estimate all relaxation rate constants/times under experimentally favorable, but readily achievable, circumstances.</description><subject>7Li NMR</subject><subject>Algorithms</subject><subject>Aligned media in NMR</subject><subject>Carrageenan - chemistry</subject><subject>Data Interpretation, Statistical</subject><subject>Deuterium Oxide - chemistry</subject><subject>Hydrogels - analysis</subject><subject>Isotopes</subject><subject>Lithium - chemistry</subject><subject>Magnetic Resonance Spectroscopy</subject><subject>Markov chain Monte Carlo method</subject><subject>Markov Chains</subject><subject>Monte Carlo Method</subject><subject>Parameter estimation</subject><subject>Radio Waves</subject><subject>Residual quadrupolar coupling</subject><subject>Sodium - chemistry</subject><subject>Sodium Isotopes</subject><subject>Stretched gel</subject><subject>Water - chemistry</subject><subject>z-spectrum</subject><issn>1090-7807</issn><issn>1096-0856</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9kc9u1DAQxiMEoqXwAFyQbxxQgp3EjgOnasU_abdIFZytiT1mvfXGqZ1ULE_Ho-HuFo6cPLa-7zee-YriJaMVo0y83VW7faxqylhFRUWpeFScM9qLkkouHh9rWnaSdmfFs5R2NAt5R58WZzXr2prX_Lz4fY0efsLswkhmt8dEgiVpciNJM8ynK3hPIow3icBoSIgG4_H9dgETlyl4iGRctEdHMGVI9hliY9iTq801-VWmCfUc4R3ZQLwJd0RvIfM3YZyRrCD6kLngD8nlBtPkXXbPgXRrR94cO9bNFeTy-KeIs95mwfZgYviBPj0vnljwCV88nBfF948fvq0-l-uvn76sLtelZn3HS9YCUOS91QaaGmRnhlrXdrCd5KwWsh9aoVsOFm3bMCGFlIh2EE3D27an0FwUr0_cKYbbJc-p9i5p9B5GDEtSUvKe9h1lWclOSh1DShGtmmJeSjwoRtV9bmqncm7qPjdFhcq5Zc-rB_oy7NH8c_wNKgvenwR5ZLxzGFXSDkeNxsW8XWWC-w_-D6ijqqQ</recordid><startdate>201109</startdate><enddate>201109</enddate><creator>Kuchel, Philip W.</creator><creator>Naumann, Christoph</creator><creator>Puckeridge, Max</creator><creator>Chapman, Bogdan E.</creator><creator>Szekely, David</creator><general>Elsevier Inc</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>7X8</scope></search><sort><creationdate>201109</creationdate><title>Relaxation times of spin states of all ranks and orders of quadrupolar nuclei estimated from NMR z-spectra: Markov chain Monte Carlo analysis applied to 7Li + and 23Na + in stretched hydrogels</title><author>Kuchel, Philip W. ; Naumann, Christoph ; Puckeridge, Max ; Chapman, Bogdan E. ; Szekely, David</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c1975-14aa0e59fcda32a87db2c2fbf78512689b46c45afef43168688eefb63354490a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><topic>7Li NMR</topic><topic>Algorithms</topic><topic>Aligned media in NMR</topic><topic>Carrageenan - chemistry</topic><topic>Data Interpretation, Statistical</topic><topic>Deuterium Oxide - chemistry</topic><topic>Hydrogels - analysis</topic><topic>Isotopes</topic><topic>Lithium - chemistry</topic><topic>Magnetic Resonance Spectroscopy</topic><topic>Markov chain Monte Carlo method</topic><topic>Markov Chains</topic><topic>Monte Carlo Method</topic><topic>Parameter estimation</topic><topic>Radio Waves</topic><topic>Residual quadrupolar coupling</topic><topic>Sodium - chemistry</topic><topic>Sodium Isotopes</topic><topic>Stretched gel</topic><topic>Water - chemistry</topic><topic>z-spectrum</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kuchel, Philip W.</creatorcontrib><creatorcontrib>Naumann, Christoph</creatorcontrib><creatorcontrib>Puckeridge, Max</creatorcontrib><creatorcontrib>Chapman, Bogdan E.</creatorcontrib><creatorcontrib>Szekely, David</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of magnetic resonance (1997)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kuchel, Philip W.</au><au>Naumann, Christoph</au><au>Puckeridge, Max</au><au>Chapman, Bogdan E.</au><au>Szekely, David</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Relaxation times of spin states of all ranks and orders of quadrupolar nuclei estimated from NMR z-spectra: Markov chain Monte Carlo analysis applied to 7Li + and 23Na + in stretched hydrogels</atitle><jtitle>Journal of magnetic resonance (1997)</jtitle><addtitle>J Magn Reson</addtitle><date>2011-09</date><risdate>2011</risdate><volume>212</volume><issue>1</issue><spage>40</spage><epage>46</epage><pages>40-46</pages><issn>1090-7807</issn><eissn>1096-0856</eissn><abstract>NMR
z-spectra of
23Na
+ in stretched carageenan gel analyzed by the Markov chain Monte Carlo (MCMC) method gave robust estimates of nine relaxation times.
[Display omitted]
► NMR
z-spectra of
7Li
+ and
23Na
+ in stretched hydrogels show five critical values. ► The mathematical representation of
z-spectra from spin-3/2 nuclei contains nine distinct relaxation rate constants. ► Relaxation times of the various spherical tensors differ markedly. ► The Markov chain Monte Carlo (MCMC) method yielded statistically robust estimates of the parameter values. ► The approach can estimate all relaxation times under many experimental circumstances.
The NMR
z-spectra of
7Li
+ and
23Na
+ in stretched hydrogels contain five minima, or critical values, with a sharp “dagger” on the central dip. The mathematical representation of such
z-spectra from spin-3/2 nuclei contains nine distinct (the total is 15 but there is redundancy of the ± order-numbers) relaxation rate constants that are unique for each of the spin states, up to rank 3, order 3.
We present an approach to multiple-parameter-value estimation that exploits the high level of separability of the effects of each of the relaxation rate constants on the features of the
z-spectrum. The Markov chain Monte Carlo (MCMC) method is computationally demanding but it yielded statistically robust estimates (low coefficients of variation) of the parameter values. We describe the implementation of the MCMC analysis (in the present context) and posit that it can obviate the need for using multiple-quantum filtered RF-pulse sequences to estimate all relaxation rate constants/times under experimentally favorable, but readily achievable, circumstances.</abstract><cop>United States</cop><pub>Elsevier Inc</pub><pmid>21742525</pmid><doi>10.1016/j.jmr.2011.06.006</doi><tpages>7</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1090-7807 |
| ispartof | Journal of magnetic resonance (1997), 2011-09, Vol.212 (1), p.40-46 |
| issn | 1090-7807 1096-0856 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_885909701 |
| source | MEDLINE; ScienceDirect Journals (5 years ago - present) |
| subjects | 7Li NMR Algorithms Aligned media in NMR Carrageenan - chemistry Data Interpretation, Statistical Deuterium Oxide - chemistry Hydrogels - analysis Isotopes Lithium - chemistry Magnetic Resonance Spectroscopy Markov chain Monte Carlo method Markov Chains Monte Carlo Method Parameter estimation Radio Waves Residual quadrupolar coupling Sodium - chemistry Sodium Isotopes Stretched gel Water - chemistry z-spectrum |
| title | Relaxation times of spin states of all ranks and orders of quadrupolar nuclei estimated from NMR z-spectra: Markov chain Monte Carlo analysis applied to 7Li + and 23Na + in stretched hydrogels |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-06T02%3A27%3A56IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Relaxation%20times%20of%20spin%20states%20of%20all%20ranks%20and%20orders%20of%20quadrupolar%20nuclei%20estimated%20from%20NMR%20z-spectra:%20Markov%20chain%20Monte%20Carlo%20analysis%20applied%20to%207Li%20+%20and%2023Na%20+%20in%20stretched%20hydrogels&rft.jtitle=Journal%20of%20magnetic%20resonance%20(1997)&rft.au=Kuchel,%20Philip%20W.&rft.date=2011-09&rft.volume=212&rft.issue=1&rft.spage=40&rft.epage=46&rft.pages=40-46&rft.issn=1090-7807&rft.eissn=1096-0856&rft_id=info:doi/10.1016/j.jmr.2011.06.006&rft_dat=%3Cproquest_cross%3E885909701%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=885909701&rft_id=info:pmid/21742525&rft_els_id=S1090780711001935&rfr_iscdi=true |