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Registro Completo |
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Biblioteca(s): |
Embrapa Solos. |
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Data corrente: |
04/01/2023 |
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Data da última atualização: |
24/03/2023 |
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Tipo da produção científica: |
Artigo em Periódico Indexado |
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Autoria: |
NOVOTNY, E. H.; GARCIA, R. H. S.; AZEVEDO, E. R. de. |
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Afiliação: |
ETELVINO HENRIQUE NOVOTNY, CNPS; RODRIGO H. S. GARCIA, UNIVERSIDADE DE SÃO PAULO; EDUARDO R. DE AZEVEDO, UNIVERSIDADE DE SÃO PAULO. |
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Título: |
Pulse sequence induced variability combined with multivariate analysis as a potential tool for 13C solid-state NMR signals separation, quantification, and classification. |
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Ano de publicação: |
2023 |
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Fonte/Imprenta: |
Journal of Magnetic Resonance Open, v. 14/15, 100089, Jun. 2023. |
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DOI: |
https://doi.org/10.1016/j.jmro.2022.100089 |
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Idioma: |
Inglês |
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Conteúdo: |
Multivariate Curve Resolution (MCR) is a multivariate analysis procedure commonly used to analyze spectroscopic data providing the number of components coexisting in a chemical system, the pure spectra of the components as well as their concentration profiles. Usually, this procedure relies on the existence of distinct systematic variability among spectra of the different samples, which is provided by different sources of variation associated to differences in samples origin, composition, physical chemical treatment, etc. In solid-state NMR, MCR has been also used as a post-processing method for spectral denoising or editing based on a given NMR property. In this type of use, the variability is induced by the incrementation of a given parameter in the pulse-sequence, which encodes the separation property in the acquired spectra. In this article we further explore the idea of using a specific pulse sequence to induce a controlled variability in the 13C solid-state NMR spectra and then apply MCR to separate the pure spectra of the components according to the properties associated to the induced variability. We build upon a previous study of sugarcane bagasse where a series of 13C solid-state NMR spectra acquired with the Torchia-T1 CPMAS pulse sequence, with varying relaxation periods, was combined with different sample treatments, to estimate individual 13C solid-state NMR spectra of different molecular components (cellulose, xylan and lignin). Using the same pulse sequence, we show other application examples to demonstrate the potentiality, parameter optimization and/or establish the limitations of the procedure. As a first proof of principle, we apply the approach to commercial semicrystalline medium density polyethylene (MDPE) and polyether ether ketone (PEEK) providing the estimation of the individual 13C ssNMR spectra of the polymer chains in the amorphous (short ) and crystalline (long ) domains. The analysis also provided the relative intensities of each estimated pure spectra, which are related to the characteristic decays of the amorphous and crystalline domain fractions. We also apply the analysis to isotactic poly (1-butene) (iPB-I) as an example in which the induced variability occurs due to the mobility difference between the polymer backbone and side-chains. A jack-knifing procedure and a student t text allow us to stablish the minimum number of spectra and the range of relaxation periods that need to be used to achieve a precise estimation of the individual pure spectra and their relative intensities. A detail discussion about possible drawbacks, applications to more complex systems, and potential extensions to other type of induced variability are also presented. MenosMultivariate Curve Resolution (MCR) is a multivariate analysis procedure commonly used to analyze spectroscopic data providing the number of components coexisting in a chemical system, the pure spectra of the components as well as their concentration profiles. Usually, this procedure relies on the existence of distinct systematic variability among spectra of the different samples, which is provided by different sources of variation associated to differences in samples origin, composition, physical chemical treatment, etc. In solid-state NMR, MCR has been also used as a post-processing method for spectral denoising or editing based on a given NMR property. In this type of use, the variability is induced by the incrementation of a given parameter in the pulse-sequence, which encodes the separation property in the acquired spectra. In this article we further explore the idea of using a specific pulse sequence to induce a controlled variability in the 13C solid-state NMR spectra and then apply MCR to separate the pure spectra of the components according to the properties associated to the induced variability. We build upon a previous study of sugarcane bagasse where a series of 13C solid-state NMR spectra acquired with the Torchia-T1 CPMAS pulse sequence, with varying relaxation periods, was combined with different sample treatments, to estimate individual 13C solid-state NMR spectra of different molecular components (cellulose, xylan and lignin). Using the same pulse sequence, ... Mostrar Tudo |
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Palavras-Chave: |
13C Solid-state NMR; Análise multivariada de dados; Multivariate curve resolution; Multivariate data analysis; Polímeros semicristalinos; Semicrystalline polymers; Spectral editing. |
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Categoria do assunto: |
P Recursos Naturais, Ciências Ambientais e da Terra |
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URL: |
https://ainfo.cnptia.embrapa.br/digital/bitstream/doc/1150609/1/Pulse-sequence-induced-variability-combined-with-multivariate-analysis-2023.pdf
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Marc: |
LEADER 03628naa a2200241 a 4500
001 2150609
005 2023-03-24
008 2023 bl uuuu u00u1 u #d
024 7 $ahttps://doi.org/10.1016/j.jmro.2022.100089$2DOI
100 1 $aNOVOTNY, E. H.
245 $aPulse sequence induced variability combined with multivariate analysis as a potential tool for 13C solid-state NMR signals separation, quantification, and classification.$h[electronic resource]
260 $c2023
520 $aMultivariate Curve Resolution (MCR) is a multivariate analysis procedure commonly used to analyze spectroscopic data providing the number of components coexisting in a chemical system, the pure spectra of the components as well as their concentration profiles. Usually, this procedure relies on the existence of distinct systematic variability among spectra of the different samples, which is provided by different sources of variation associated to differences in samples origin, composition, physical chemical treatment, etc. In solid-state NMR, MCR has been also used as a post-processing method for spectral denoising or editing based on a given NMR property. In this type of use, the variability is induced by the incrementation of a given parameter in the pulse-sequence, which encodes the separation property in the acquired spectra. In this article we further explore the idea of using a specific pulse sequence to induce a controlled variability in the 13C solid-state NMR spectra and then apply MCR to separate the pure spectra of the components according to the properties associated to the induced variability. We build upon a previous study of sugarcane bagasse where a series of 13C solid-state NMR spectra acquired with the Torchia-T1 CPMAS pulse sequence, with varying relaxation periods, was combined with different sample treatments, to estimate individual 13C solid-state NMR spectra of different molecular components (cellulose, xylan and lignin). Using the same pulse sequence, we show other application examples to demonstrate the potentiality, parameter optimization and/or establish the limitations of the procedure. As a first proof of principle, we apply the approach to commercial semicrystalline medium density polyethylene (MDPE) and polyether ether ketone (PEEK) providing the estimation of the individual 13C ssNMR spectra of the polymer chains in the amorphous (short ) and crystalline (long ) domains. The analysis also provided the relative intensities of each estimated pure spectra, which are related to the characteristic decays of the amorphous and crystalline domain fractions. We also apply the analysis to isotactic poly (1-butene) (iPB-I) as an example in which the induced variability occurs due to the mobility difference between the polymer backbone and side-chains. A jack-knifing procedure and a student t text allow us to stablish the minimum number of spectra and the range of relaxation periods that need to be used to achieve a precise estimation of the individual pure spectra and their relative intensities. A detail discussion about possible drawbacks, applications to more complex systems, and potential extensions to other type of induced variability are also presented.
653 $a13C Solid-state NMR
653 $aAnálise multivariada de dados
653 $aMultivariate curve resolution
653 $aMultivariate data analysis
653 $aPolímeros semicristalinos
653 $aSemicrystalline polymers
653 $aSpectral editing
700 1 $aGARCIA, R. H. S.
700 1 $aAZEVEDO, E. R. de
773 $tJournal of Magnetic Resonance Open$gv. 14/15, 100089, Jun. 2023.
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Registro original: |
Embrapa Solos (CNPS) |
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Biblioteca |
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Registro |
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Registro Completo
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Biblioteca(s): |
Embrapa Amazônia Ocidental; Embrapa Amazônia Oriental; Embrapa Cerrados. |
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Data corrente: |
21/03/2005 |
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Data da última atualização: |
26/05/2017 |
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Tipo da produção científica: |
Autoria/Organização/Edição de Livros |
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Autoria: |
BALBINO, L. C.; MARTINEZ, G. B.; GALERANI, P. R. (ed.). |
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Afiliação: |
LUIZ CARLOS BALBINO, CPAC; GLADYS BEATRIZ MARTINEZ, CPATU; PAULO ROBERTO GALERANI, CPAC. |
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Título: |
Ações de transferência de tecnologia de sistemas de integração lavoura-pecuária-floresta 2007-2011. |
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Ano de publicação: |
2011 |
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Fonte/Imprenta: |
Brasília, DF: Embrapa; Belém, PA: Embrapa Amazônia Oriental; Planaltina, DF: Embrapa Cerrados, 2011. |
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Páginas: |
52 p. |
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ISBN: |
978-85-87690-98-2 |
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Idioma: |
Português |
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Conteúdo: |
Autores: Alberto Carlos de Campos Bernardi; Jasiel Nunes Sousa; Paulo Roberto Galerani; Alberto Feiden; João Batista Beltrão Marques (CPPSUL); Pedro Assis Gomide; Aloisio Alcântara Vilarinho; João Kluthcouski; Priscila de Oliveira; Amaury Burlamaqui Bendahan; José Adérito Rodrigues Filho; Raul Osário Rosinha; Ana Elisa Alvim Dias Montagner; José Alexandre Agiova da Costa; Renato Serena Fontaneli; Antonio Claudio da Silva Barros; José Heitor Vasconcellos; Roberto Giolo de Almeida; Armindo Neivo Kiechel; Julio Cezar Franchini dos Santos; Roberto Dantas de Medeiros; Arnildo Pott; Júlio Cesar Salton; Roberto Serena Fontaneli; Arystides Resende Silva; Leonardo Mariano Gravina Fonseca; Rodrigo Luis Brogin; Austrelino Silveira Filho; Limirio de Almeida Carvalho; Rogério Perin; Carlos Alberto Costa Veloso; Lineu Alberto Domit; Salete Alves de Moraes; Carlos Eugênio Martins; Luis Wagner Rodrigues Alves; Samuel José de Magalhães Oliveira; Célia Maria Braga Calandrini de Azevedo; Luiz Adriano Maia Cordeiro; Sandra Aparecida Santos; Cláudio Ramalho Townsend; Luiz Carlos Balbino; Siglea Sanna de Freitas Chaves; Daniel Nascimento Medeiros; Márcia Toffani Simão Soares; Sílvio Túlio Spera; Eduardo Jorge Maklouf Carvalho; Marcos Cicarini Hott; Suzana Maria de Salis; Gilvan Ferreira Barbosa; Marcos Lopes La Falce; Tadário Kamel de Oliveira; Gladys Beatriz Martínez; Marina Torres Pessoa; Thiago Bellotti Furtado; Gustavo Martínez Pimentel; Marley Marico Utumi; Urbano Gomes Pinto de Abreu; Henrique Pereira Dos Santos; Moacyr Bernardino Dias?Filho; Vanderlei Porfírio da Silva; Inês Maria Rodrigues; Naylor Bastiani Perez (CPPSUL); Vicente de Paulo Campos Godinho; Jamir Luis Silva Da Silva; Paulo Campos Christo Fernandes; Victor Muiños Barroso Lima. MenosAutores: Alberto Carlos de Campos Bernardi; Jasiel Nunes Sousa; Paulo Roberto Galerani; Alberto Feiden; João Batista Beltrão Marques (CPPSUL); Pedro Assis Gomide; Aloisio Alcântara Vilarinho; João Kluthcouski; Priscila de Oliveira; Amaury Burlamaqui Bendahan; José Adérito Rodrigues Filho; Raul Osário Rosinha; Ana Elisa Alvim Dias Montagner; José Alexandre Agiova da Costa; Renato Serena Fontaneli; Antonio Claudio da Silva Barros; José Heitor Vasconcellos; Roberto Giolo de Almeida; Armindo Neivo Kiechel; Julio Cezar Franchini dos Santos; Roberto Dantas de Medeiros; Arnildo Pott; Júlio Cesar Salton; Roberto Serena Fontaneli; Arystides Resende Silva; Leonardo Mariano Gravina Fonseca; Rodrigo Luis Brogin; Austrelino Silveira Filho; Limirio de Almeida Carvalho; Rogério Perin; Carlos Alberto Costa Veloso; Lineu Alberto Domit; Salete Alves de Moraes; Carlos Eugênio Martins; Luis Wagner Rodrigues Alves; Samuel José de Magalhães Oliveira; Célia Maria Braga Calandrini de Azevedo; Luiz Adriano Maia Cordeiro; Sandra Aparecida Santos; Cláudio Ramalho Townsend; Luiz Carlos Balbino; Siglea Sanna de Freitas Chaves; Daniel Nascimento Medeiros; Márcia Toffani Simão Soares; Sílvio Túlio Spera; Eduardo Jorge Maklouf Carvalho; Marcos Cicarini Hott; Suzana Maria de Salis; Gilvan Ferreira Barbosa; Marcos Lopes La Falce; Tadário Kamel de Oliveira; Gladys Beatriz Martínez; Marina Torres Pessoa; Thiago Bellotti Furtado; Gustavo Martínez Pimentel; Marley Marico Utumi; Urbano Gomes Pinto de Abreu; Henri... Mostrar Tudo |
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Palavras-Chave: |
ILPF; Lavoura pecuária floresta; Lavoura-pecuária-floresta; Sistema de integração; Sistema Florestal. |
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Thesagro: |
Agrossilvicultura; Floresta; Lavoura; Pecuária; Transferência de Tecnologia. |
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Thesaurus NAL: |
farming systems; forestry; livestock; technology transfer. |
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Categoria do assunto: |
--
A Sistemas de Cultivo
K Ciência Florestal e Produtos de Origem Vegetal
P Recursos Naturais, Ciências Ambientais e da Terra
X Pesquisa, Tecnologia e Engenharia |
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URL: |
https://ainfo.cnptia.embrapa.br/digital/bitstream/item/55832/1/Revista-iLPF.pdf
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Marc: |
LEADER 02766nam a2200325 a 4500
001 1918607
005 2017-05-26
008 2011 bl uuuu 00u1 u #d
020 $a978-85-87690-98-2
100 1 $aBALBINO, L. C.
245 $aAções de transferência de tecnologia de sistemas de integração lavoura-pecuária-floresta 2007-2011.
260 $aBrasília, DF: Embrapa; Belém, PA: Embrapa Amazônia Oriental; Planaltina, DF: Embrapa Cerrados$c2011
300 $a52 p.
520 $aAutores: Alberto Carlos de Campos Bernardi; Jasiel Nunes Sousa; Paulo Roberto Galerani; Alberto Feiden; João Batista Beltrão Marques (CPPSUL); Pedro Assis Gomide; Aloisio Alcântara Vilarinho; João Kluthcouski; Priscila de Oliveira; Amaury Burlamaqui Bendahan; José Adérito Rodrigues Filho; Raul Osário Rosinha; Ana Elisa Alvim Dias Montagner; José Alexandre Agiova da Costa; Renato Serena Fontaneli; Antonio Claudio da Silva Barros; José Heitor Vasconcellos; Roberto Giolo de Almeida; Armindo Neivo Kiechel; Julio Cezar Franchini dos Santos; Roberto Dantas de Medeiros; Arnildo Pott; Júlio Cesar Salton; Roberto Serena Fontaneli; Arystides Resende Silva; Leonardo Mariano Gravina Fonseca; Rodrigo Luis Brogin; Austrelino Silveira Filho; Limirio de Almeida Carvalho; Rogério Perin; Carlos Alberto Costa Veloso; Lineu Alberto Domit; Salete Alves de Moraes; Carlos Eugênio Martins; Luis Wagner Rodrigues Alves; Samuel José de Magalhães Oliveira; Célia Maria Braga Calandrini de Azevedo; Luiz Adriano Maia Cordeiro; Sandra Aparecida Santos; Cláudio Ramalho Townsend; Luiz Carlos Balbino; Siglea Sanna de Freitas Chaves; Daniel Nascimento Medeiros; Márcia Toffani Simão Soares; Sílvio Túlio Spera; Eduardo Jorge Maklouf Carvalho; Marcos Cicarini Hott; Suzana Maria de Salis; Gilvan Ferreira Barbosa; Marcos Lopes La Falce; Tadário Kamel de Oliveira; Gladys Beatriz Martínez; Marina Torres Pessoa; Thiago Bellotti Furtado; Gustavo Martínez Pimentel; Marley Marico Utumi; Urbano Gomes Pinto de Abreu; Henrique Pereira Dos Santos; Moacyr Bernardino Dias?Filho; Vanderlei Porfírio da Silva; Inês Maria Rodrigues; Naylor Bastiani Perez (CPPSUL); Vicente de Paulo Campos Godinho; Jamir Luis Silva Da Silva; Paulo Campos Christo Fernandes; Victor Muiños Barroso Lima.
650 $afarming systems
650 $aforestry
650 $alivestock
650 $atechnology transfer
650 $aAgrossilvicultura
650 $aFloresta
650 $aLavoura
650 $aPecuária
650 $aTransferência de Tecnologia
653 $aILPF
653 $aLavoura pecuária floresta
653 $aLavoura-pecuária-floresta
653 $aSistema de integração
653 $aSistema Florestal
700 1 $aMARTINEZ, G. B.
700 1 $aGALERANI, P. R.
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Embrapa Amazônia Oriental (CPATU) |
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