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  1. Evaluation of natural rubber from IAC series clones by solid state {sup 13}C NMR; Avaliacao da borracha natural de clones da serie IAC por {sup 13}C RMN no estado solido

    Energy Technology Data Exchange (ETDEWEB)

    Martins, Maria A.; Moreno, Rogerio M.B.; Goncalves, Paulo S. [Instituto Agronomico de Campinas, SP (Brazil). Centro de Cafe e Plantas Tropicais. Programa Seringueira]. E-mails: paulog@iac.sp.gov.br; mariaalice@cnpdia.embrapa.br; Forato, Lucimara A.; Colnago, Luiz A.; Mattoso, Luiz H.C. [EMBRAPA Instrumentacao Agropecuaria, Sao Carlos, SP (Brazil)]. E-mail: colnago@cnpdia.embrapa.br; forato@cnpdia.embrapa.br; rogerio@cnpdia.embrapa.br; mattoso@cnpdia.embrapa.br; Job, Aldo E. [Universidade Estadual Paulista (UNESP), Presidente Prudente, SP (Brazil). Departamento de Fisica, Quimica e Biologia

    2005-07-01

    Agronomic Institute (IAC) and EMBRAPA Agricultural Instrumentation (EMBRAPA/CNPDIA) have been studied Hevea species in order to increase the production of the natural rubber and to develop new clones more appropriated to Brazil's soil and climate. Structural characterization of natural rubber [Hevea brasiliensis (Willd. ex Adr. de Juss.) Muell. - Arg.] from new clones of the IAC series (IAC 300, 301, 302, 303, 35, 40, and 56) and from RRIM 600 clone has been studied by high-resolution solid-state {sup 13}C NMR and by single pulse technique. The results have shown that the application of solid-state {sup 13}C NMR using the single pulse technique is a powerful tool to study natural rubber. The spectra obtained through this technique confirmed that natural rubber from all clones studied are cis-1,4-polyisoprene (author) form.(author)

  2. Avaliacao de projeto de promocao da saude para adolescentes

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    Jovino Oliveira Ferreira

    2013-06-01

    Full Text Available OBJETIVO: Avaliar programa de promoção de atividade física e de escolhas alimentares entre adolescentes. MÉTODOS: Estudo transversal realizado com 911 adolescentes de 13 a 18 anos de idade, de escolas públicas de Goiânia, GO, em 2010. Os participantes foram divididos em dois grupos: intervenção (escolas participantes do Projeto Viver Saudável e controle. Foram considerados como atividade física: deslocamento, aulas de educação física na escola, atividade física fora da escola e no lazer. Foram definidos como ativos aqueles que acumularam 300 ou mais minutos por semana. Quanto às escolhas alimentares, foi classificado como adequado o consumo de alimentos protetores em cinco ou mais dias da semana. Foram realizadas análises estatísticas com teste de Qui-quadrado de Pearson. RESULTADOS: A maioria dos adolescentes foi identificada como inativos ou insuficientemente ativos, com 65,7% no grupo intervenção e 65,2% no grupo controle, sem diferenças significativas entre os grupos e com prevalência maior entre o sexo feminino. Pouco mais da metade dos adolescentes consumiam alimentos protetores da saúde em cinco ou mais dias da semana, sendo 56,6% e 50,4%, respectivamente, nos grupos intervenção e controle (p = 0,373. CONCLUSÕES: A ausência de diferenças quanto a escolhas alimentares e prática de atividade física entre os grupos intervenção e controle indica que o projeto Viver Saudável precisa ser reavaliado visando melhorar a efetividade no cumprimento dos seus objetivos.

  3. Effect of electroremediation application in the structure and contaminants of spent catalytics: Evaluation using NMR, EPR, DRX and XRF; Efeito da aplicacao da eletrorremediacao na estrutura e nos contaminantes de catalisador desativado: avaliacao por tecnicas de RMN, RPE, DRX e FRX

    Energy Technology Data Exchange (ETDEWEB)

    Leonel, R.F.; Valt, R.B.G.; Godoi, L.; Ponte, M.J.J.S.; Ponte, H.A. [Universidade Federal do Parana (UFPR), Curitiba, PR (Brazil). Centro Politecnico

    2015-07-01

    The electrokinetic remediation process, through the application of electric potential and different electrolytes, aimed at mobilizing and removing contaminant metals in spent catalytic cracking catalysts. In this study, FCC spent catalysts were studied after the remediation process with three different electrolytes (solutions of sodium citrate, sulfuric acid or citric acid). The techniques of XRD, XRF, NMR and EPR were used in order to evaluate the changes. The results indicated that the electrokinetic remediation tends to reorganize the internal structure of the catalyst, recovering part of the crystallinity and removing a percentage of the contaminants. (author)

  4. Avaliacao de interacoes medicamentosas potenciais em prescricoes da atencao primaria de Vitoria da Conquista (BA), Brasil

    OpenAIRE

    Danyllo Fabio Lessa Leao; Cristiano Soares de Moura; Danielle Souto de Medeiros

    2014-01-01

    As interações medicamentosas são fatores de risco para a ocorrência de reações adversas a medicamentos. Este estudo teve o objetivo de avaliar as interações medicamentosas potenciais em prescrições da atenção primária de Vitória da Conquista (BA), visando preencher a lacuna de conhecimento sobre essa temática no Brasil. Foram coletadas informações sobre diversas variáveis de prescrições oriundas da atenção primária e as interações medicamentosas avaliadas a partir dos bancos de dados do Medsc...

  5. Instrumentos em Lingua Brasileira de Sinais para avaliacao da qualidade de vida da populacao surda

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    Neuma Chaveiro

    2013-06-01

    Full Text Available OBJETIVO: Construir a versão em Língua Brasileira de Sinais dos instrumentos WHOQOL-BREF e WHOQOL-DIS para avaliar a qualidade de vida da população surda brasileira. MÉTODOS: Utilizou-se metodologia proposta pela Organização Mundial da Saúde (WHOQOL-BREF e WHOQOL-DIS para a construção dos instrumentos adaptados para população surda em Língua Brasileira de Sinais (Libras. A pesquisa para execução do instrumento consistiu de 13 etapas: 1 criação do sinal qualidade de vida; 2 desenvolvimento das escalas de respostas em Libras; 3 tradução por um grupo bilíngue; 4 versão reconciliadora; 5 primeira retrotradução; 6 produção da versão em Libras a ser disponibilizada aos grupos focais; 7 realização dos grupos focais; 8 revisão por um grupo monolíngue; 9 revisão pelo grupo bilíngue; 10 análise sintática/semântica e segunda retrotradução; 11 reavaliação da retrotradução pelo grupo bilíngue; 12 filmagem da versão para o software; 13 desenvolvimento do software WHOQOL-BREF e WHOQOL-DIS em Libras. RESULTADOS: Características peculiares da cultura da população surda apontaram a necessidade de adaptações na metodologia de aplicação de grupos focais quando compostos por pessoas surdas. As convenções ortográficas da escrita das línguas sinalizadas não estão consolidadas, o que trouxe dificuldades em registrar graficamente as etapas de tradução. As estruturas linguísticas que causaram maiores problemas de tradução foram as que incluíram expressões idiomáticas do português, muitas sem conceitos equivalentes entre o português e a Libras. Foi possível construir um software do WHOQOL-BREF e WHOQOL-DIS em Libras. CONCLUSÕES: O WHOQOL-BREF e o WHOQOL-DIS em Libras possibilitarão que os surdos se expressem autonomamente quanto a sua qualidade de vida, o que permitirá investigar com maior precisão essas questões.

  6. Avaliacao de interacoes medicamentosas potenciais em prescricoes da atencao primaria de Vitoria da Conquista (BA, Brasil

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    Danyllo Fabio Lessa Leao

    2014-01-01

    Full Text Available As interações medicamentosas são fatores de risco para a ocorrência de reações adversas a medicamentos. Este estudo teve o objetivo de avaliar as interações medicamentosas potenciais em prescrições da atenção primária de Vitória da Conquista (BA, visando preencher a lacuna de conhecimento sobre essa temática no Brasil. Foram coletadas informações sobre diversas variáveis de prescrições oriundas da atenção primária e as interações medicamentosas avaliadas a partir dos bancos de dados do Medscape e Micromedex(r. Verificou-se ainda a frequência de polifarmácia e associação desta com a ocorrência de interações medicamentosas. Os resultados mostraram frequência de 48,9% de interações medicamentosas, 74,9% delas de gravidade moderada ou maior, e 8,6% de prescrições em polifarmácia que, em teste qui-quadrado, mostrou associação positiva com ocorrência de interações medicamentosas potenciais (p < 0,001. As prescrições oriundas da atenção primária de Vitória da Conquista (BA apresentaram uma alta frequência de interações medicamentosas, porém faz-se necessária a análise de outros fatores de risco para ocorrência destas nesse nível de atenção à saúde.

  7. Crystallinity evaluation of polyhydroxybutyrate and polycaprolactone blends; Avaliacao da cristalinidade de blendas de polihidroxibutirato e policaprolactona

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    Cavalcante, Maxwell P.; Rodrigues, Elton Jorge R.; Tavares, Maria Ines B., E-mail: maxdpc@gmail.com [Universidade Federal do Rio de Janeiro (UFRJ), Rio de Janeiro, RJ (Brazil). Instituto de Macromoleculas

    2015-07-01

    Polyhydroxybutyrate, PHB, is a polymer obtained through bacterial or synthetic pathways. It has been used in the biomedical field as a matrix for drug delivery, medical implants and as scaffold material for tissue engineering. PHB has high structural organization, which makes it highly crystalline and brittle, making biodegradation difficult, reducing its employability. In order to enhance the mechanical and biological properties of PHB, blends with other polymers, biocompatible or not, are researched and produced. In this regard, blends of PHB and polycaprolactone, PCL, another biopolymer widely used in the biomedical industry, were obtained via solution casting and were characterized by X-ray diffraction (XRD), differential scanning calorimetry (DSC) and low field nuclear magnetic resonance (LF-NMR). Results have shown a dependence between PHB's crystallinity index and PCL quantity employed to obtain the blends.(author)

  8. Avaliacao da Relacao entre a Doenca Hepatica Nao Gordurosa e CAD utilizando TCMF

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    Duran Efe

    2014-01-01

    Full Text Available Fundamento: Alguns fatores de risco para a aterosclerose são acompanhados pela doença hepática gordurosa não alcoólica (DHGNA. Desejamos usar a tomografia computadorizada multi-fatias (TCMF como a técnica para encontrar relação entre a DHGNA e a doença arterial coronariana (DAC. Objetivo: A relação entre a DHGNA e a DAC foi investigada através de TCMF. Métodos: Um total de 372 indivíduos com ou sem sintomas cardíacos, que foram submetidos à angiografia por TCMF, foram incluídos no estudo. Os pacientes foram divididos em dois grupos, de acordo com a presença da DHGNA. Os segmentos arteriais coronarianos foram avaliados visualmente via angiografia por TCMF. Com base no grau de estenose arterial coronariana, aqueles com placas ausentes ou mínimas foram considerados como normais, enquanto aqueles que apresentavam estenose de menos do que 50% e no mínimo uma placa foram considerados como portadores da doença arterial coronariana não obstrutiva (não-obsDAC. Os pacientes que apresentaram no mínimo uma placa e estenose arterial coronariana de 50% ou mais foram considerados como portadores de doença arterial coronariana obstrutiva (obsDAC. A DHGNA foi determinada de acordo com o protocolo de TCMF, utilizando a densidade hepática. Resultados: De acordo com a densidade hepática, o número de pacientes com doença hepática gordurosa não alcoólica (grupo 1 foi de 204 (149 homens, 54,8% e com fígado normal (grupos 2 foi de 168 (95 homens, 45.2%. Houve 50 (24,5% não-obsDAC e 57 (27,9% casos de obsDAC no Grupo 1, e 39 (23,2% não-obsDAC e 23 (13,7% casos de obsDAC no Grupo 2. Conclusões: O presente estudo utilizando TCMF demonstrou que a frequência da doença arterial coronariana em pacientes com NAFDL foi significativamente superior do que nos pacientes em NAFDL.

  9. Avaliacao da seguranca de diferentes doses de suplementos de acido folico em mulheres do Brasil

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    Quenia dos Santos

    2013-10-01

    Full Text Available OBJETIVO Avaliar a distribuição da ingestão de ácido fólico e a segurança de diferentes doses de suplementos em mulheres em idade reprodutiva. MÉTODOS Foram utilizados dados de consumo a partir de dois dias não consecutivos de registro alimentar de 6.837 mulheres em idade reprodutiva (19 a 40 anos participantes do Inquérito Nacional de Alimentação, módulo da Pesquisa de Orçamentos Familiares 2008-2009. Médias e percentis de consumo habitual de folato natural e ácido fólico foram estimados utilizando o método do National Cancer Institute . Cinco cenários foram simulados somando-se diferentes doses diárias de fortificação (400 mcg, 500 mcg, 600 mcg, 700 mcg e 800 mcg ao ácido fólico oriundo dos alimentos consumidos pelas mulheres. Comparou-se o total de ácido fólico (dieta + suplemento com o nível máximo de ingestão tolerável (UL = 1.000 mcg para definir a dose segura de suplementação. RESULTADOS Mulheres com ingestão habitual de ácido fólico acima do nível máximo de ingestão tolerável foram observadas para doses de suplemento de 800 mcg (7,0% das mulheres. Abaixo desse valor, qualquer dose de suplementação mostrou-se segura. CONCLUSÕES O uso de suplementos de até 700 mcg de ácido fólico mostrou-se seguro.

  10. NMR

    International Nuclear Information System (INIS)

    Kneeland, J.B.; Lee, B.C.P.; Whalen, J.P.; Knowles, R.J.R.; Cahill, P.T.

    1984-01-01

    Although still quite new, NMR imaging has already emerged as a safe, noninvasive, painless, and effective diagnostic modality requiring no ionizing radiation. Also, NMR appears already to have established itself as the method of choice for the examination of the brain spinal cord (excluding herniated disks). Another area in which NMR excels is in the examination of the pelvis. The use of surface coils offers the promise of visualizing structures with resolution unobtainable by any other means. In addition, NMR, with its superb visualization of vascular structures and potential ability to measure flow, may soon revolutionize the diagnosis of cardiovascular disease. Finally, NMR, through biochemically and physiologically based T/sub 1/ and T/sub 2/ indices or through spectroscopy, may provide a means of monitoring therapeutic response so as to permit tailoring of treatment to the individual patient. In short, NMR is today probably at the same stage as the x-ray was in Roentgen's day

  11. Evaluation of thermoplastic starch/MMT nanocomposites by nuclear magnetic resonance (NMR); Avaliacao de nanocompositos de amido termoplastico e argila por RMN

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    Schlemmer, D.; Rodrigues, Tiago C.A.F.; Resck, I.S.; Sales, M.J.A., E-mail: danielas@unb.b [Universidade de Brasilia (LabPol/UnB), DF (Brazil). Inst. de Quimica. Lab. de Pesquisa em Polimeros

    2010-07-01

    Starch has been studied for replace petrochemical plastics for short shelf life. However, the starch films have limitations: sensitivity to moisture and poor mechanical strength. This can be improved by incorporating loads such as montmorillonite, forming nanocomposites. Nanocomposites were prepared with 1, 3, 5 and 10% of montmorillonite, using vegetable oils of Brazilian Cerrado as plasticizers. The NMR spectra of oils are similar, but the intensities of the signals varying with the proportion of fatty acids. The molar mass of the oils was also calculated by NMR. The spectrum of CP/MAS {sup 13}C NMR for starch presented a duplet in 97 and 98 ppm, on the amorphous domains of C-1, indicating a crystal type A. The spectra of the nanocomposites are similar to those of starch and oils. No new peaks appear, suggesting that there are no strong chemical bonds between components. (author)

  12. Leitura rapida do KDIGO 2012: Diretrizes para avaliacao e manuseio da doenca renal cronica na pratica clinica

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    Gianna Mastroianni Kirsztajn

    2014-03-01

    Full Text Available Os autores desta "leitura rápida" apresentam os dados que consideraram mais relevantes na versão 2012 do KDIGO referente à avaliação e manuseio da doença renal crônica. Não se trata da opinião dos autores, mas sim de uma apresentação mais concisa das diretrizes, que podem ser úteis na prática clínica.

  13. Avaliacao da espessura medio-intimal em pacientes com doenca renal cronica nao dialitica: estudo prospectivo de 24 meses

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    Andrea Gaspar Marcos

    2014-03-01

    Full Text Available Introdução: O aumento da espessura média-intimal (EMI avaliada por ultrassom é um preditor de risco cardiovascular na população geral. Porém, em pacientes com doença renal crônica nos estágios iniciais, essa associação ainda não está bem estabelecida. Objetivo: Avaliar a associação EMI com a ocorrência de eventos cardiovasculares e mortalidade em pacientes nos estágios iniciais da doença renal crônica. Métodos: A análise post hoc de uma coorte de pacientes nos estágios 2-4 da DRC. Foram avaliados dados laboratoriais, ultrassom da artéria carótida e tomografia coronariana no início do estudo e a ocorrência de óbito, em seguimento por 24 meses. Resultados: Um total de 117 pacientes (57 ± 11 anos, 61% sexo masculino foram avaliados. A taxa de filtração glomerular foi 36 ± 17 mL/min, 96% dos pacientes eram hipertensos, 23% diabéticos e 27% obesos. Calcificação arterial coronariana esteve presente em 48% dos pacientes, sendo mais prevalente em pacientes nos estágios mais avançados da DRC (p = 0,02. EMI foi 0,6 mm (0,4-0,7 mm. Comparado aos pacientes com EMI < 0,6mm, aqueles com EMI ≥ 0,6 mm eram mais velhos (p = 0,001, apresentavam maior prevalência do sexo masculino (p = 0,001, menor taxa de filtração glomerular (p = 0,01 e maior proporção de pacientes com calcificação (p = 0,001. Não foi observada relação entre a espessura média-intimal e a ocorrência de evento cardiovascular e óbito. Conclusão: A espessura médio-intimal em pacientes DRC se associou à calcificação coronariana, mas não à ocorrência de eventos cardiovasculares e óbito, em um seguimento de 24 meses.

  14. AIDS related thoracic lymphoma: evaluation by computed tomography; Linfoma toracico na sindrome da imunodeficiencia adquirida: avaliacao por tomografia computadorizada

    Energy Technology Data Exchange (ETDEWEB)

    Siciliano, Antonio Alexandre de Oliveira [Hospital Universitario Clementino Fraga Filho, Rio de Janeiro, RJ (Brazil). Servico de Radiodiagnostico; Marchiori, Edson [Universidade Federal, Rio de Janeiro, RJ (Brazil). Curso de Pos-graduacao em Radiologia

    2000-02-01

    The authors reviewed five cases of patients with acquired immunodeficiency syndrome (AIDS) related lymphoma to describe the thoracic findings on computed tomography. The patients were followed at Hospital Universitario Clementino Fraga Filho, Hospital Universitario Antonio Pedro and Hospital da Lagoa, from November, 1989 to March 1998. Epidemiological, clinical and pathological data from these patients were quiet variable and pulmonary nodules and masses, hilar and mediastinal lymphadenopathy, and thoracic wall masses were observed. AIDS related lymphomas involving the chest are pleomorphic and most commonly extranodal. (author)

  15. Evaluation of gels obtained from acetylation of chitosan in heterogeneous medium; Avaliacao de geis obtidos a partir da acetilacao da quitosana em meio heterogeneo

    Energy Technology Data Exchange (ETDEWEB)

    Garcia, Rosangela Balaban; Silva, Dayse Luzia Pinheiro da; Costa, Marta [Universidade Federal do Rio Grande do Norte (UFRN), Natal, RN (Brazil). Dept. de Quimica]. E-mail: balaban@digi.com.br; Raffin, Fernanda Nervo [Universidade Federal do Rio Grande do Norte (UFRGN), Natal, RN (Brazil). Centro de Ciencias da Saude. Dept. de Quimica, Tecnologia Farmaceutica e de Alimentos; Ruiz, Naira Machado da Silva [Centro de Pesquisa Leopoldo A. Miguez de Mello (CENPES), Rio de Janeiro, RJ (Brazil)

    2008-07-01

    Chitosan was acetylated during 2, 5 and 10 h and physical gels were obtained at different polymer concentrations in N,N-dimethylacetamide containing 5% of LiCl. Acetylation was confirmed by infrared spectroscopy and {sup 13}C NMR, and degrees of acetylation in the range of 0.82-0.91 were determined by NMR. The O-acetylation degree (0.12-0.15) was exclusively determined by a volumetric method. Rheological studies showed that the storage modulus values were smaller for the more acetylated samples and increased with the temperature and the polymer concentration. All the gels presented storage modulus superior to loss modulus, evidencing more elastic than viscous characteristics. The results obtained in this work suggest a gelation process based on a balance between O and N-acetylation and intermolecular bonds. (author)

  16. Assessment of natural radioactivity of sands in beaches from Great Vitoria, ES, Brazil; Avaliacao da radioatividade natural em areias das praias da Grande Vitoria, ES

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    Aquino, Reginaldo Ribeiro de

    2010-07-01

    In this work the concentrations of natural radionuclides {sup 226}Ra, {sup 232}Th and {sup 40}K were determined in superficial sand samples for 16 locations throughout the coast of the Great Victory, metropolitan region of the state of Espirito Santo, Southeast of Brazil. The assessed beaches were Manguinhos and Jacaraipe in Serra county, Camburi, Praia do Canto and Curva da Jurema in Vitoria county, Praia da Costa and Itapua in Vila Velha county, Setibao, Setibinha, Praia do Morro, Praia das Castanheiras and Areia Preta in Guarapari county and sand of the Paulo Cesar Vinha Reserve also located in Guarapari county. Three sand samples of each beach were sealed in 100 mL high density polyethylene flasks. After approximately 4 weeks in order to reach secular equilibrium in the {sup 238}U and {sup 2}'3{sup 2}Th series, the samples were measured by high resolution gamma spectrometry and the spectra analyzed with the WinnerGamma software. The self absorption correction was performed for all samples. The {sup 226}Ra concentration was determined from the weighted average concentrations of {sup 214}Pb and {sup 21}'4Bi, the {sup 232}Th concentration was determined from the weighted average concentrations of {sup 228}Ac, {sup 2}'1{sup 2}Pb and {sup 212}Bi and the concentration of {sup 40}K is determined by its single gamma transition of 1460 keV. The radium equivalent concentration and the external hazard index where obtained from the concentrations of {sup 226}Ra, {sup 232}Th and {sup 4}'0K. {sup 226}Ra concentrations show values varying from 3 +- 1 Bq.kg-1 to 738 +- 38 Bq.kg{sup -1}, with the highest values for the central locality of the Camburi beach. {sup 232}Th concentrations show values varying from 7 +- 3 Bq.kg{sup -1} to 7422 +- 526 Bq.kg{sup -1}, with the highest values for Areia Preta beach. {sup 40}K concentrations show values varying from 14 +- 6 Bq.kg{sup -1} to 638 +- 232 Bq.kg{sup -1}, with the highest values for Areia Preta beach

  17. Evaluation of the natural radioactivity at sands of anomalous regions of Espirito Santo state, Brazil; Avaliacao da radioatividade natural em areias de regioes anomalas do Espirito Santo, Brasil

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    Aquino, Reginaldo Ribeiro de; Pecequilo, Brigitte Roxana Soreanu, E-mail: raquino@ipen.b, E-mail: brigitte@ipen.b [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)

    2011-10-26

    The natural radioactivity in sands of anomalous regions of the state of Espirito Santo, Brazil, were calculated from the concentration of activity of {sup 40}K, {sup 225}Ra and {sup 232}Th for the places of south and central of Camburi, Curva da Jurema, Ilha do Boi, Setibinha, south and central area of Praia da Areia Preta, denominated Black Spot. The samples were sealed and measured by high resolution gamma spectrometry and after a expectation time pf 30 days, until to reach a radioactive equilibrium

  18. Phytochemical study and evaluation of anti-inflammatory activity of Aeschynomene fluminensis Vell. (Fabaceae); Estudo fitoquimico e avaliacao da atividade anti-inflamatoria de Aeschynomene fluminensis Vell. (Fabaceae)

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    Ignoato, Marlene Capelin; Fabrao, Rodrigo Monteiro; Schuquel, Ivania Teresinha Albrecht; Botelho, Marcos Felipe Pinatto; Santin, Silvana Maria de Oliveira [Universidade Estadual de Maringa (UEM) PR (Brazil). Dept. de Quimica; Arruda, Laura Licia Milani de; Bersani-Amado, Ciomar Aparecida [Universidade Estadual de Maringa (UEM) PR (Brazil). Dept. de Farmacologia e Terapeutica; Souza, Maria Conceicao de, E-mail: smoliveira@uem.br [Universidade Estadual de Maringa (UEM) PR (Brazil). Dept. de Biologia

    2012-07-01

    Phytochemical investigation of Aeschynomene fluminensis leaves and branches led to isolation of the flavonoid glycosides kaempferol 3,7-di-O-{alpha}-L-rhamnopyranoside, kaempferol 7-O-{alpha}-L-rhamnopyranoside, kaempferol 3-O-apiofuranosil-7-O- rhamnopyranoside, quercetin 3-O-{alpha}-L-rhamnopyranoside, quercetin 3-O-arabinofuranoside, 8-{beta}-D-glucopyranosyl 4',5,7-trihydroxyflavanone, the isoflavonoid 4',7-di-hydroxy-isoflavone, the dimer epicatechin-(2{beta} ->7, 4{beta} ->8)- epicatechin, the polyol 3-O-methyl-chiro-inositol and two steroids in sitosterol and stigmasterol mixture. These compounds were identified by NMR {sup 1}H and {sup 13}C and compared with literature data. Anti-inflammatory activity of the crude methanolic extract and its fractions was evaluated (author)

  19. Chemical constituents and evaluation of antibacterial activity of Macroptilium lathyroides (L.) Urb. (Fabaceae); Constituintes quimicos e avaliacao da atividade antibacteriana de Macroptilium lathyroides (L.) Urb. (Fabaceae)

    Energy Technology Data Exchange (ETDEWEB)

    Sousa, Leoncio M. de; Gois, Roberto W. da S.; Lemos, Telma L. G.; Arriaga, Angela M. C.; Andrade-Neto, Manoel [Universidade Federal do Ceara (UFC), Fortaleza, CE (Brazil). Departamento de Quimica Organica; Santiago, Gilvandete M.P., E-mail: gil@ufc.br [Universidade Federal do Ceara (UFC), Fortaleza, CE (Brazil). Departamento de Farmacia; Braz-Filho, Raimundo [Universidade Estadual do Norte Fluminense (UENF), Campos dos Goytacazes, RJ (Brazil). Centro de Ciencias e Tecnologias; Costa, Jose G.M. da; Rodrigues, Fabiola F.G. [Universidade Regional do Cariri, Crato, CE (Brazil). Departamento de Quimica Biologica

    2013-11-01

    The chemical investigation of the stems and branches of Macroptilium lathyroides led to the isolation of a mixture of {beta}-sitosterol and stigmasterol. The extracts from the roots allowed the isolation of lasiodiplodin, a mixture of stigmast-4-en-6{beta}-ol-3-one and stigmast-4,22-dien-6{beta}-ol-3-one, de-O-methyllasiodiplodin, genistein and lupinalbin A. The structures of the isolated compounds were assigned on the basis of their NMR data, including comparison of their spectral data with values described in the literature. The antibacterial activity of crude extracts from stems, branches and roots was evaluated. This is the first report involving the chemical investigation of this species. (author)

  20. Synthesis and antimicrobial activities of new 4-thiazolidones derived from formipyridine thiosemicarbazones; Sintese e avaliacao da atividade antimicrobiana de novas 4-tiazolidinonas obtidas a partir de formilpiridina tiossemicarbazonas

    Energy Technology Data Exchange (ETDEWEB)

    Vercoza, George Leonardo; Feitoza, Danniel Delmondes; Alves, Antonio Jose; Aquino, Thiago Mendonca de; Lima, Jose Gildo de [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Ciencias Farmaceuticas], e-mail: jgildolima@gmail.com; Araujo, Janete Magali; Cunha, Ivana Glaucia B.; Goes, Alexandre Jose da Silva [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Antibioticos

    2009-07-01

    Twelve novel 4-thiazolidinone derivatives (2a-l) have been synthesized by reacting formylpyridine thiosemicarbazones (1a-l) and anhydride maleic in toluene. Their chemical structures were confirmed by IR, {sup 1}H and {sup 13}C NMR. The new compounds were submitted to in vitro evaluation against pathogenic Gram-positive, Gram-negative bacteria and yeasts. The findings obtained showed that the compounds 2a, 2d, 2e and 2g were effective against some of the bacterial strains used, whereas the compounds 2d, 2e and 2i exhibited a moderate antifungal activity against the yeast strains evaluated. An initial structure activity relationship (SAR) was established. (author)

  1. Evaluation of the repeatability of dosimetric parameters of a linear accelerator beam; Avaliacao da repetibilidade de parametros dosimetricos do feixe de um acelerador linear

    Energy Technology Data Exchange (ETDEWEB)

    Morelli, Humberto A.S.; Oliveira, Harley F. de; Silva, Maelson do N.; Pavoni, Juliana F., E-mail: h.morelli@hotmail.com [Universidade de Sao Paulo (USP), Ribeirao Preto, SP (Brazil). Faculdade de Medicina. Servico de Radioterapia

    2016-07-01

    This study aims to evaluate the repeatability of symmetry and flatness of the photon beam of 6 MV linear accelerator Oncor Impression, Siemens, from the Radiotherapy Department of the Hospital das Clinicas da Faculdade de Medicina de Ribeirao Preto - USP. In total they were collected 102 measures, weekly, through two-dimensional detector of ionization chambers, Matrixx Evolution, IBA Dosimetry, connected to a computer with software OmniProI'mrt. The isocenter of the linear accelerator was placed in the center of the sensitive volume of the detector with solid water plates above and below these. Data were collected with 100 UM, with field size 10 x 10 cm². The flatness and symmetry values were calculated by the software used. The first measurement of this work was used as reference, the others were compared with it, taking into account the values of permissible variation for these parameters. The minimum, maximum and average value were analyzed. The literature indicates that the flatness and symmetry values should not vary by more than 2 and 3%, respectively. The results of this work show that the values of these parameters for the linear accelerator study are within the permissible variations in protocols and are therefore able to appropriate clinical use. (author)

  2. Use of NMR as an online sensor in industrial processes; Uso da RMN como um sensor online em processos industriais

    Energy Technology Data Exchange (ETDEWEB)

    Andrade, Fabiana Diuk de [Universidade de Sao Paulo (IQSC/USP), Sao Carlos, SP (Brazil). Inst. de Quimica; Colnago, Luiz Alberto, E-mail: colnago@cnpdia.embrapa.br [Embrapa Instrumentacao, Sao Carlos, SP (Brazil)

    2012-07-01

    Nuclear magnetic resonance (NMR) is one of the most versatile analytical techniques for chemical, biochemical and medical applications. Despite this great success, NMR is seldom used as a tool in industrial applications. The first application of NMR in flowing samples was published in 1951. However, only in the last ten years Flow NMR has gained momentum and new and potential applications have been proposed. In this review we present the historical evolution of flow or online NMR spectroscopy and imaging, and current developments for use in the automation of industrial processes. (author)

  3. Evaluation of home-made teas efficiency from medicinal plants used on childish diarrhea treatment; Avaliacao da eficacia de chas caseiros de plantas medicinais utilizados no tratamento da diarreia infantil

    Energy Technology Data Exchange (ETDEWEB)

    Pinto, Magda Moreira; Silva, Maria Jose de Sousa Ferreira da [Minas Gerais Univ., Belo Horizonte, MG (Brazil). Dept. de Quimica; Vilhena Schayer Sabino, Claudia de; Amaral, Angela Maria [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN), Belo Horizonte, MG (Brazil)

    1996-03-01

    The objective of this work is to verify whether the home-made teas form Brazilian plants, used for control of childish diarrhea have been efficient reaching the composition recommended by World Health Organizations (WHO). This work has been carried out using the neutron activation analysis and the TRIGA MARK I reactor, the IPR-R1, in the Centro de Desenvolvimento da Tecnologia Nuclear - CDTN. (author). 4 refs., 2 tabs.

  4. Solid state NMR sequential resonance assignments and conformational analysis of the 2x10.4 kDa dimeric form of the Bacillus subtilis protein Crh

    Energy Technology Data Exchange (ETDEWEB)

    Boeckmann, Anja [Institut de Biologie et Chimie des Proteines, C.N.R.S UMR 5086 (France)], E-mail: a.bockmann@ibcp.fr; Lange, Adam [Max-Planck-Institute for Biophysical Chemistry, Solid-state NMR (Germany); Galinier, Anne [Institut de Biologie Structurale et Microbiologie, C.N.R.S UPR 9043 (France); Luca, Sorin [Max-Planck-Institute for Biophysical Chemistry, Solid-state NMR (Germany); Giraud, Nicolas; Juy, Michel [Institut de Biologie et Chimie des Proteines, C.N.R.S UMR 5086 (France); Heise, Henrike [Max-Planck-Institute for Biophysical Chemistry, Solid-state NMR (Germany); Montserret, Roland; Penin, Francois [Institut de Biologie et Chimie des Proteines, C.N.R.S UMR 5086 (France); Baldus, Marc [Max-Planck-Institute for Biophysical Chemistry, Solid-state NMR (Germany)], E-mail: maba@mpibpc.mpg.de

    2003-12-15

    Solid state NMR sample preparation and resonance assignments of the U-[{sup 13}C,{sup 15}N] 2x10.4 kDa dimeric form of the regulatory protein Crh in microcrystalline, PEG precipitated form are presented. Intra- and interresidue correlations using dipolar polarization transfer methods led to nearly complete sequential assignments of the protein, and to 88% of all {sup 15}N, {sup 13}C chemical shifts. For several residues, the resonance assignments differ significantly from those reported for the monomeric form analyzed by solution state NMR. Dihedral angles obtained from a TALOS-based statistical analysis suggest that the microcrystalline arrangement of Crh must be similar to the domain-swapped dimeric structure of a single crystal form recently solved using X-ray crystallography. For a limited number of protein residues, a remarkable doubling of the observed NMR resonances is observed indicative of local static or dynamic conformational disorder. Our study reports resonance assignments for the largest protein investigated by solid state NMR so far and describes the conformational dimeric variant of Crh with previously unknown chemical shifts.

  5. Extensive de novo solid-state NMR assignments of the 33 kDa C-terminal domain of the Ure2 prion

    International Nuclear Information System (INIS)

    Habenstein, Birgit; Wasmer, Christian; Bousset, Luc; Sourigues, Yannick; Schütz, Anne; Loquet, Antoine; Meier, Beat H.; Melki, Ronald; Böckmann, Anja

    2011-01-01

    We present the de novo resonance assignments for the crystalline 33 kDa C-terminal domain of the Ure2 prion using an optimized set of five 3D solid-state NMR spectra. We obtained, using a single uniformly 13 C, 15 N labeled protein sample, sequential chemical-shift information for 74% of the N, Cα, Cβ triples, and for 80% of further side-chain resonances for these spin systems. We describe the procedures and protocols devised, and discuss possibilities and limitations of the assignment of this largest protein assigned today by solid-state NMR, and for which no solution-state NMR shifts were available. A comparison of the NMR chemical shifts with crystallographic data reveals that regions with high crystallographic B-factors are particularly difficult to assign. While the secondary structure elements derived from the chemical shift data correspond mainly to those present in the X-ray crystal structure, we detect an additional helical element and structural variability in the protein crystal, most probably originating from the different molecules in the asymmetric unit, with the observation of doubled resonances in several parts, including entire stretches, of the protein. Our results provide the point of departure towards an atomic-resolution structural analysis of the C-terminal Ure2p domain in the context of the full-length prion fibrils.

  6. Extensive de novo solid-state NMR assignments of the 33 kDa C-terminal domain of the Ure2 prion

    Energy Technology Data Exchange (ETDEWEB)

    Habenstein, Birgit [UMR 5086 CNRS/Universite de Lyon 1, Institut de Biologie et Chimie des Proteines (France); Wasmer, Christian [Harvard Medical School (United States); Bousset, Luc; Sourigues, Yannick [UPR 3082 CNRS, Laboratoire d' Enzymologie et Biochimie Structurales (France); Schuetz, Anne [ETH Zurich, Physical Chemistry (Switzerland); Loquet, Antoine [Max Planck Institute for Biophysical Chemistry (Germany); Meier, Beat H., E-mail: beme@ethz.ch [ETH Zurich, Physical Chemistry (Switzerland); Melki, Ronald, E-mail: melki@lebs.cnrs-gif.fr [UPR 3082 CNRS, Laboratoire d' Enzymologie et Biochimie Structurales (France); Boeckmann, Anja, E-mail: a.bockmann@ibcp.fr [UMR 5086 CNRS/Universite de Lyon 1, Institut de Biologie et Chimie des Proteines (France)

    2011-11-15

    We present the de novo resonance assignments for the crystalline 33 kDa C-terminal domain of the Ure2 prion using an optimized set of five 3D solid-state NMR spectra. We obtained, using a single uniformly {sup 13}C, {sup 15}N labeled protein sample, sequential chemical-shift information for 74% of the N, C{alpha}, C{beta} triples, and for 80% of further side-chain resonances for these spin systems. We describe the procedures and protocols devised, and discuss possibilities and limitations of the assignment of this largest protein assigned today by solid-state NMR, and for which no solution-state NMR shifts were available. A comparison of the NMR chemical shifts with crystallographic data reveals that regions with high crystallographic B-factors are particularly difficult to assign. While the secondary structure elements derived from the chemical shift data correspond mainly to those present in the X-ray crystal structure, we detect an additional helical element and structural variability in the protein crystal, most probably originating from the different molecules in the asymmetric unit, with the observation of doubled resonances in several parts, including entire stretches, of the protein. Our results provide the point of departure towards an atomic-resolution structural analysis of the C-terminal Ure2p domain in the context of the full-length prion fibrils.

  7. System precision assessment ExacTrac 6D® BrainLab of the Hospital das Clinicas da Faculdade de Medicina da USP; Avaliacao da precisao do sistema Exactrac 6D® BrainLab do Hospital das Clinicas da Faculdade de Medicina da USP

    Energy Technology Data Exchange (ETDEWEB)

    Maistro, Carlos E.B., E-mail: carloseduardo.bravinmaistro@gmail.com [Programa de Residencia Multiprofissional em Fisica Medica, Faculdade de Medicina de Sao Paulo, SP (Brazil); Nakandakari, Marcos V.N.; Ribeiro, Victor A.B.; Sales, Camila P. de; Rodrigues, Laura N. [Universidade de Sao Paulo (USP), SP (Brazil). Instituto de Radiologia. Servico de Radioterapia. Hospital das Clinicas

    2015-08-15

    The goal of this study was to evaluate the precision of ExacTrac 6D® Brainlab system, installed at Hospital das Clinicas da Faculdade de Medicina da USP, in frameless radiosurgery treatments. Four sets of tests were performed for different purposes in order to assess the following parameters: the accuracy of location through infrared system; evaluation of the reproducibility of fusion algorithm; evaluation of the X-ray system; and the end-to-end test with the goal of assess the overall accuracy of the system. It was found that the infrared system showed a maximum deviation of 0.5 mm in terms of positioning and the X-ray system showed a precision of 0.15 mm and 0.6°. The reproducibility of fusion algorithms provided a maximum deviation in position which was less than 0.5 mm and 0.5° and the quantitative analysis of the results for end-to-end test showed an overall accuracy of the system better than 0.8 mm. (author)

  8. Structure of the 30 kDa HIV-1 RNA Dimerization Signal by a Hybrid Cryo-EM, NMR, and Molecular Dynamics Approach.

    Science.gov (United States)

    Zhang, Kaiming; Keane, Sarah C; Su, Zhaoming; Irobalieva, Rossitza N; Chen, Muyuan; Van, Verna; Sciandra, Carly A; Marchant, Jan; Heng, Xiao; Schmid, Michael F; Case, David A; Ludtke, Steven J; Summers, Michael F; Chiu, Wah

    2018-03-06

    Cryoelectron microscopy (cryo-EM) and nuclear magnetic resonance (NMR) spectroscopy are routinely used to determine structures of macromolecules with molecular weights over 65 and under 25 kDa, respectively. We combined these techniques to study a 30 kDa HIV-1 dimer initiation site RNA ([DIS] 2 ; 47 nt/strand). A 9 Å cryo-EM map clearly shows major groove features of the double helix and a right-handed superhelical twist. Simulated cryo-EM maps generated from time-averaged molecular dynamics trajectories (10 ns) exhibited levels of detail similar to those in the experimental maps, suggesting internal structural flexibility limits the cryo-EM resolution. Simultaneous inclusion of the cryo-EM map and 2 H-edited NMR-derived distance restraints during structure refinement generates a structure consistent with both datasets and supporting a flipped-out base within a conserved purine-rich bulge. Our findings demonstrate the power of combining global and local structural information from these techniques for structure determination of modest-sized RNAs. Copyright © 2018 Elsevier Ltd. All rights reserved.

  9. Biosynthetic origin of acetic acid using SNIF-NMR; Determinacao da origem biossintetica de acido acetico atraves da tecnica 'Site Specific Natural Isotopic Fractionation Studied by Nuclear Magnetic Resonance (SNIF-NMR)'

    Energy Technology Data Exchange (ETDEWEB)

    Boffo, Elisangela Fabiana; Ferreira, Antonio Gilberto [Sao Carlos Univ., SP (Brazil). Dept. de Quimica

    2006-05-15

    The main purpose of this work is to describe the use of the technique Site-Specific Natural Isotopic Fractionation of hydrogen (SNIF-NMR), using {sup 2}H and {sup 1}H NMR spectroscopy, to investigate the biosynthetic origin of acetic acid in commercial samples of Brazilian vinegar. This method is based on the deuterium to hydrogen ratio at a specific position (methyl group) of acetic acitained by fermentation, through different biosynthetic mechanisms, which result in different isotopic ratios. We measured the isotopic ratio of vinegars obtained through C{sub 3}, C{sub 4}, and CAM biosynthetic mechanisms, blends of C{sub 3} and C{sub 4} (agrins) and synthetic acetic acid. (author)

  10. Evaluation of the efficiency of silicone polyether additives as foam inhibitor in crude oil; Avaliacao da eficiencia de aditivos a base de silicone polieter como inibidores de espuma em petroleo

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2011-07-01

    This work evaluates the chemical and physico-chemical properties of commercial anti-foam products based on silicone polyethers along with their efficiency in inhibiting foaming. The commercial surfactants were characterized by nuclear magnetic resonance (NMR) spectroscopy, size exclusion chromatography (SEC), determination of solubility in different solvents and measurement of the surface and interfacial tensions. A method to test the formation of foam in oil was used to mimic the operating conditions in gas-oil separators. The results show that the most polar additive was the most efficient in breaking up the foam. (author)

  11. Discriminative Analysis of Different Grades of Gaharu (Aquilaria malaccensis Lamk. via 1H-NMR-Based Metabolomics Using PLS-DA and Random Forests Classification Models

    Directory of Open Access Journals (Sweden)

    Siti Nazirah Ismail

    2017-09-01

    Full Text Available Gaharu (agarwood, Aquilaria malaccensis Lamk. is a valuable tropical rainforest product traded internationally for its distinctive fragrance. It is not only popular as incense and in perfumery, but also favored in traditional medicine due to its sedative, carminative, cardioprotective and analgesic effects. The current study addresses the chemical differences and similarities between gaharu samples of different grades, obtained commercially, using 1H-NMR-based metabolomics. Two classification models: partial least squares-discriminant analysis (PLS-DA and Random Forests were developed to classify the gaharu samples on the basis of their chemical constituents. The gaharu samples could be reclassified into a ‘high grade’ group (samples A, B and D, characterized by high contents of kusunol, jinkohol, and 10-epi-γ-eudesmol; an ‘intermediate grade’ group (samples C, F and G, dominated by fatty acid and vanillic acid; and a ‘low grade’ group (sample E and H, which had higher contents of aquilarone derivatives and phenylethyl chromones. The results showed that 1H- NMR-based metabolomics can be a potential method to grade the quality of gaharu samples on the basis of their chemical constituents.

  12. Assignment of methyl NMR resonances of a 52 kDa protein with residue-specific 4D correlation maps

    International Nuclear Information System (INIS)

    Mishra, Subrata H.; Frueh, Dominique P.

    2015-01-01

    Methyl groups have become key probes for structural and functional studies by nuclear magnetic resonance. However, their NMR signals cluster in a small spectral region and assigning their resonances can be a tedious process. Here, we present a method that facilitates assignment of methyl resonances from assigned amide groups. Calculating the covariance between sensitive methyl and amide 3D spectra, each providing correlations to C α and C β separately, produces 4D correlation maps directly correlating methyl groups to amide groups. Optimal correlation maps are obtained by extracting residue-specific regions, applying derivative to the dimensions subject to covariance, and multiplying 4D maps stemming from different 3D spectra. The latter procedure rescues weak signals that may be missed in traditional assignment procedures. Using these covariance correlation maps, nearly all assigned isoleucine, leucine, and valine amide resonances of a 52 kDa nonribosomal peptide synthetase cyclization domain were paired with their corresponding methyl groups

  13. Thermal hydraulic evaluation for an experimental facility to investigate pressurized thermal shock (PTS) in CDTN/CNEN; Avaliacao termo-hidraulica da montagem experimental de choque termico pressurizado do CDTN/CNEN

    Energy Technology Data Exchange (ETDEWEB)

    Palmieri, Elcio T.; Navarro, Moyses A.; Aronne, Ivam D.; Terra, Jose L. [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN), Belo Horizonte, MG (Brazil)

    2002-07-01

    The goal of the work presented in this paper is to provide necessary thermal hydraulics information to the design of an experimental installation to investigate the Pressurized Thermal Shock (PTS) to be implemented at Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN). The envisaged installation has a test section that represents, in a small scale, a pressure vessel of a nuclear reactor. This test section will be heated and then exposed to a PTS in order to evaluate the appearance and development of cracks. To verify the behavior of the temperatures of the pressure vessel after a sudden flood through the annulus, calculations were made using the RELAP5/MOD 3.2.2 gamma code. Different outer radiuses were studied for the annular region. The results showed that the smaller annulus spacing (20 mm) anticipates the wetting of the surface and produces a higher cooling of the external surface, which stays completely wet for a longer time. (author)

  14. Evaluation of solubility in simulated lung fluid of metals present in the sludge from a metallurgical industry to produce metallic zinc; Avaliacao da solubilidade em liquido pulmonar simulado dos metais presentes no rejeito gerado por uma industria metalurgica de zinco

    Energy Technology Data Exchange (ETDEWEB)

    Lima, Rosilda Maria Gomes de

    2012-07-01

    The objective of this study was to determine the solubility parameters (rapid and slow dissolution rates, rapid and slow dissolution fractions) metal particles present in a pile of sludge accumulated under exposure to weathering from the Cia Mercantil Inga, located at the Ilha da Madeira, Sepetiba Bay, Rio de Janeiro. Plant samples collected in the neighboring of the pile and bioindicators placed in the region and collected after some months indicated that the inhabitants of Ilha da Madeira have been exposed to trace elements such zinc, cadmium, mercury and lead, produced during the processing of zinc minerals (hemimorphite - Zn{sub 4}(OH){sub 2}Si{sub 2}O{sub 7}.H{sub 2}O, and willemite - Zn{sub 2}SiO{sub 4}). A static dissolution test in vitro was used to determine the solubility parameters using a simulated lung fluid (SLF), on a time basis ranging from 10 min to 1 year. The metal concentrations in the sludge samples and in the SLF were determined using Particle Induced X-rays Emission (PIXE). In conclusion, this study confirms the harmful effects on the neighboring population of the airborne particles containing these metals that came from the sludge. The solubility parameters obtained for Zn, Cd, Cr, Ni and Mn present in the rapid dissolution fraction in SLF were 0.945; 0.473; 0.226; 0.300 and 0.497, respectively, and the corresponding times for half life of dissolution of the rapid fraction were f{sub r} = 2.082 days; f{sub r} = 0.09 days; f{sub r} = 0.37 days; f{sub r} = 0.332 days ad f{sub r} = 0.99 days; for the slow dissolution fraction times were f{sub r} = 146.95 days; f{sub r} = 63 days; f{sub r} = 86.64 days; f{sub r} = 79.66 days and f{sub r} = 59.84 days. These values indicate that these metals present a moderate absorption level in SLF, and may be classified as M type, according to the International Commission on Radiological Protection (ICRP). The use of solubility parameters allowed a better description of the kinetic behaviour of the sludge in

  15. An economical method for production of (2H, (13CH3-threonine for solution NMR studies of large protein complexes: application to the 670 kDa proteasome.

    Directory of Open Access Journals (Sweden)

    Algirdas Velyvis

    Full Text Available NMR studies of very high molecular weight protein complexes have been greatly facilitated through the development of labeling strategies whereby (13CH(3 methyl groups are introduced into highly deuterated proteins. Robust and cost-effective labeling methods are well established for all methyl containing amino acids with the exception of Thr. Here we describe an inexpensive biosynthetic strategy for the production of L-[α-(2H; β-(2H;γ-(13C]-Thr that can then be directly added during protein expression to produce highly deuterated proteins with Thr methyl group probes of structure and dynamics. These reporters are particularly valuable, because unlike other methyl containing amino acids, Thr residues are localized predominantly to the surfaces of proteins, have unique hydrogen bonding capabilities, have a higher propensity to be found at protein nucleic acid interfaces and can play important roles in signaling pathways through phosphorylation. The utility of the labeling methodology is demonstrated with an application to the 670 kDa proteasome core particle, where high quality Thr (13C,(1H correlation spectra are obtained that could not be generated from samples prepared with commercially available U-[(13C,(1H]-Thr.

  16. Structure of the putative 32 kDa myrosinase-binding protein from Arabidopsis (At3g16450.1) determined by SAIL-NMR.

    Science.gov (United States)

    Takeda, Mitsuhiro; Sugimori, Nozomi; Torizawa, Takuya; Terauchi, Tsutomu; Ono, Akira M; Yagi, Hirokazu; Yamaguchi, Yoshiki; Kato, Koichi; Ikeya, Teppei; Jee, Jungoo; Güntert, Peter; Aceti, David J; Markley, John L; Kainosho, Masatsune

    2008-12-01

    The product of gene At3g16450.1 from Arabidopsis thaliana is a 32 kDa, 299-residue protein classified as resembling a myrosinase-binding protein (MyroBP). MyroBPs are found in plants as part of a complex with the glucosinolate-degrading enzyme myrosinase, and are suspected to play a role in myrosinase-dependent defense against pathogens. Many MyroBPs and MyroBP-related proteins are composed of repeated homologous sequences with unknown structure. We report here the three-dimensional structure of the At3g16450.1 protein from Arabidopsis, which consists of two tandem repeats. Because the size of the protein is larger than that amenable to high-throughput analysis by uniform (13)C/(15)N labeling methods, we used stereo-array isotope labeling (SAIL) technology to prepare an optimally (2)H/(13)C/(15)N-labeled sample. NMR data sets collected using the SAIL protein enabled us to assign (1)H, (13)C and (15)N chemical shifts to 95.5% of all atoms, even at a low concentration (0.2 mm) of protein product. We collected additional NOESY data and determined the three-dimensional structure using the cyana software package. The structure, the first for a MyroBP family member, revealed that the At3g16450.1 protein consists of two independent but similar lectin-fold domains, each composed of three beta-sheets.

  17. Structure of the Putative 32 kDa Myrosinase Binding Protein from Arabidopsis (At3g16450.1) Determined by SAIL-NMR

    Science.gov (United States)

    Takeda, Mitsuhiro; Sugimori, Nozomi; Torizawa, Takuya; Terauchi, Tsutomu; Ono, Akira Mei; Yagi, Hirokazu; Yamaguchi, Yoshiki; Kato, Koichi; Ikeya, Teppei; Jee, JunGoo; Güntert, Peter; Aceti, David J.; Markley, John L.; Kainosho, Masatsune

    2009-01-01

    The product of gene At3g16450.1 from Arabidopsis thaliana is a 32 kDa, 299-residue protein classified as resembling a myrosinase-binding protein (MyroBP). MyroBPs are found in plants as part of a complex with the glucosinolate-degrading enzyme, myrosinase, and are suspected to play a role in myrosinase-dependent defense against pathogens. Many MyroBPs and MyroBP-related proteins are composed of repeated homologous sequences with unknown structure. We report here the three-dimensional structure of the At3g16450.1 protein from Arabidopsis, which consists of two tandem repeats. Because the size of the protein is larger than that amenable to high-throughput analysis by uniformly 13C/15N labeling methods, we used our stereo-array isotope labeling (SAIL) technology to prepare an optimally 2H/13C/15N-labeled sample. NMR data sets collected with the SAIL-protein enabled us to assign 1H, 13C and 15N chemical shifts to 95.5% of all atoms, even at the low concentration (0.2 mM) of the protein product. We collected additional NOESY data and solved the three-dimensional structure with the CYANA software package. The structure, the first for a MyroBP family member, revealed that the At3g16450.1 protein consists of two independent, but similar, lectin-fold domains composed of three β-sheets. PMID:19021763

  18. An assessment of ninth round; Nona: uma avaliacao da rodada

    Energy Technology Data Exchange (ETDEWEB)

    Assumpcao, Eduardo; Andrade, Leila; Fontana, Raphaela [Agencia Nacional do Petroleo, Gas Natural e Biocombustiveis (ANP), Rio de Janeiro, RJ (Brazil)

    2008-07-01

    Accomplished on November, 27{sup th}, 2007, 271 exploratory blocks were offered in Round 9, distributed within 14 sectors, totalling an area of 73 thousand km{sup 2}. The following basins were included: Campos, Espirito Santo, Para- Maranhao, Parnaiba, Pernambuco-Paraiba, Potiguar, Santos, Reconcavo and Rio do Peixe. From the original lot of 67 companies qualified (31 Brazilian and 36 of foreign origin), 42 offered bids individually or in partnerships. 117 blocks were allocated to 24 winning operator companies. Other 12 enterprises won acreage as non-operator participants of joint bids. A record of R$ 2,1 billion were offered as signature bonuses along with 169.436 units of the so called minimum exploratory programs. These units may be converted to an estimated R$ 1,4 billion. The objective of this paper is to evaluate the results obtained in Round 9, analyzing collected data through three different perspectives of aggregate results: bidding companies, offered areas and exploratory models. (author)

  19. NMR imaging

    International Nuclear Information System (INIS)

    Andrew, E.R.

    1983-01-01

    Since hydrogen is the most abundant element in all living organisms, proton NMR lends itself well as a method of investigation in biology and medicine. NMR imaging has some special advantages as a diagnostic tool: no ionizing radiation is used, it is noninvasive; it provides a safer means of imaging than the use of x-rays, gamma rays, positrons, or heavy ions. In contrast with ultrasound, the radiation penetrates the bony structures without attenuation. In additional to morphological information, NMR imaging provides additional diagnostic insights through relaxation parameters, which are not available from other imaging methods. In the decade since the first primitive NMR images were obtained, the quality of images now obtained approaches those from CT x-ray scanners. Prototype instruments are being constructed for clinical evaluation and the first whole-body scanners are beginning to appear on the market at costs comparable to CT scanners. Primary differences in equipment for conventional NMR and NMR imaging are the much larger aperture magnets that are required for the examination of human subjects and the addition of coils to generate field gradients and facilities for manipulating the gradients. Early results from clinical trials in many parts of the world are encouraging, and in a few years, the usefuleness of this modality of medical imaging to the medical profession in diagnosis and treatment of disease will be defined. 10 figures

  20. Application of amino acid type-specific 1H- and 14N-labeling in a 2H-, 15N-labeled background to a 47 kDa homodimer: Potential for NMR structure determination of large proteins

    International Nuclear Information System (INIS)

    Kelly, Mark J.S.; Krieger, Cornelia; Ball, Linda J.; Yu Yihua; Richter, Gerald; Schmieder, Peter; Bacher, Adelbert; Oschkinat, Hartmut

    1999-01-01

    NMR investigations of larger macromolecules (>20 kDa) are severely hindered by rapid 1H and 13C transverse relaxation. Replacement of non-exchangeable protons with deuterium removes many efficient 1H-1H and 1H-13C relaxation pathways. The main disadvantage of deuteration is that many of the protons which would normally be the source of NOE-based distance restraints are removed. We report the development of a novel labeling strategy which is based on specific protonation and 14N-labeling of the residues phenylalanine, tyrosine, threonine, isoleucine and valine in a fully deuterated, 15N-labeled background. This allows the application of heteronuclear half-filters, 15N-editing and 1H-TOCSY experiments to select for particular magnetization transfer pathways. Results from investigations of a 47 kDa dimeric protein labeled in this way demonstrated that the method provides useful information for the structure determination of large proteins

  1. Compact NMR

    Energy Technology Data Exchange (ETDEWEB)

    Bluemich, Bernhard; Haber-Pohlmeier, Sabina; Zia, Wasif [RWTH Aachen Univ. (Germany). Inst. fuer Technische und Makromolekulare Chemie (ITMC)

    2014-06-01

    Nuclear Magnetic Resonance (NMR) spectroscopy is the most popular method for chemists to analyze molecular structures, while Magnetic Resonance Imaging (MRI) is a non-invasive diagnostic tool for medical doctors that provides high-contrast images of biological tissue. In both applications, the sample (or patient) is positioned inside a large, superconducting magnet to magnetize the atomic nuclei. Interrogating radio-frequency pulses result in frequency spectra that provide the chemist with molecular information, the medical doctor with anatomic images, and materials scientist with NMR relaxation parameters. Recent advances in magnet technology have led to a variety of small permanent magnets to allow compact and low-cost instruments. The goal of this book is to provide an introduction to the practical use of compact NMR at a level nearly as basic as the operation of a smart phone.

  2. Morphological study of chitin from Xiphopenaeus kroyeri exoskeletons by using atomic force microscopy (AFM) and CPMAS {sup 13} C NMR; Estudo morfologico de quitina da exocuticula de Xiphopenaeus kroyeri por AFM e por CPMAS {sup 13} C NMR

    Energy Technology Data Exchange (ETDEWEB)

    Silva, K.M.; Tavares, M.I.; Andrade, C.T. [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Macromoleculas; Simao, R.A. [Universidade Federal, Rio de Janeiro, RJ (Brazil). Coordenacao dos Programas de Pos-graduacao de Engenharia. Programa de Engenharia Metalurgica e de Materiais

    1999-07-01

    A sample of {alpha} chitin was isolated from exoskeletons of Xiphopenaeus kroyeri. This sample ws dissolved in phosphoric acid and recovered as a fibrous precipitate. Atomic force microscopy was used in noncontact mode to obtain images of the native chitin sample. Different morphological features were observed, including rigid rod crystals 200-300 nm wide. Solid state {sup 13} C NMR techniques were used to investigate chitin samples, and revealed molecular order in both samples. The differences observed in the proton spin-lattice relaxation times in the rotating frame, T{sup H1}{sub p} were attributed to the formation of hydrogen bonds in preferential sites in the samples. (author)

  3. NMR imaging

    International Nuclear Information System (INIS)

    Ouchi, Toshihiro; Steiner, R.E.

    1984-01-01

    Three epidermoid and two dermoid tumours, pathologically proven, were examined by NMR and CT scans. Although most brain tumours have a low signal with a long T 1 , a dermoid cyst and one of the two components of the other dermoid tumour had a high signal and therefore a short T 1 . All three epidermoid tumours had a low signal and a long T 1 . Because of the high level contrast between some of the tumours and cerebrospinal fluid, NMR is helpful to detect the lesion. Neither of the liquid fluid levels in the tumour cysts or floating fat in the subarachnoid space was recognized in one patients, but the fine leakage of the content from the epidermoid cyst into the lateral ventricle was detected on a saturation recovery 1000 image in one case. (author)

  4. Determination of the composition of a mixture of polar substances by NMR; Determinacao da composicao de uma mistura de substancias polares por espectrometria de ressonancia magnetica nuclear

    Energy Technology Data Exchange (ETDEWEB)

    Teixeira, Antonio C.F.; Silva, Antonio J.R. da [Universidade Federal, Rio de Janeiro (Brazil). Nucleo de Pesquisas de Produtos Naturais

    1994-12-31

    This work describes the process of analysis of a mixture of polar compounds obtained from the extract of Phyllanthus tennellus, a plant known in Brazil as `quebra-pedra`, which is extensively used in Brazilian popular medicine. The methodology, which includes the use of chromatography and NMR, is described. The proposed composition of the mixture is presented. A discussion is presented concerning one component which could not be identified

  5. Targeted isolation and identification of bioactive compounds lowering cholesterol in the crude extracts of crabapples using UPLC-DAD-MS-SPE/NMR based on pharmacology-guided PLS-DA.

    Science.gov (United States)

    Wen, Chao; Wang, Dongshan; Li, Xing; Huang, Tao; Huang, Cheng; Hu, Kaifeng

    2018-02-20

    The anti-hyperlipidemic effects of crude crabapple extracts derived from Malus 'Red jade', Malus hupehensis (Pamp.) Rehd. and Malus prunifolia (Willd.) Borkh. were evaluated on high-fat diet induced obese (HF DIO) mice. The results revealed that some of these extracts could lower serum cholesterol levels in HF DIO mice. The same extracts were also parallelly analyzed by LC-MS in both positive and negative ionization modes. Based on the pharmacological results, 22 LC-MS variables were identified to be correlated with the anti-hyperlipidemic effects using partial least square discriminant analysis (PLS-DA) and independent samples t-test. Further, under the guidance of the bioactivity-correlated LC-MS signals, 10 compounds were targetedly isolated and enriched using UPLC-DAD-MS-SPE and identified/elucidated by NMR together with MS/MS as citric acid(1), p-coumaric acid(2), hyperoside(3), myricetin(4), naringenin(5), quercetin(6), kaempferol(7), gentiopicroside(8), ursolic acid(9) and 8-epiloganic acid(10). Among these 10 compounds, 6 compounds, hyperoside(3), myricetin(4), naringenin(5), quercetin(6), kaempferol(7) and ursolic acid(9), were individually studied and reported to indeed have effects on lowering the serum lipid levels. These results demonstrated the efficiency of this strategy for drug discovery. In contrast to traditional routes to discover bioactive compounds in the plant extracts, targeted isolation and identification of bioactive compounds in the crude plant extracts using UPLC-DAD-MS-SPE/NMR based on pharmacology-guided PLS-DA of LC-MS data brings forward a new efficient dereplicated approach to natural products research for drug discovery. Copyright © 2017 Elsevier B.V. All rights reserved.

  6. NMR spectroscopy

    International Nuclear Information System (INIS)

    Gruenert, J.

    1989-01-01

    The book reviews the applications of NMR-spectroscopy in medicine and biology. The first chapter of about 40 pages summarizes the history of development and explains the chemical and physical fundamentals of this new and non-invasive method in an easily comprehensible manner. The other chapters summarize diagnostic results obtained with this method in organs and tissues, so that the reader will find a systematic overview of the available findings obtained in the various organ systems. It must be noted, however, that ongoing research work and new insight quite naturally will necessitate corrections to be done, as is the case here with some biochemical interpretations which would need adjustment to latest research results. NMR-spectroscopy is able to measure very fine energy differences on the molecular level, and thus offers insight into metabolic processes, with the advantage that there is no need of applying ionizing radiation in order to qualitatively or quantitatively analyse the metabolic processes in the various organ systems. (orig./DG) With 40 figs., 4 tabs [de

  7. Chemical constituents of the leaves and anti-inflammatory activity evaluation of extracts of roots and leaves of Guettarda pohliana Muell. Arg. (Rubiaceae); Constituintes quimicos das folhas e avaliacao da atividade anti-inflamatoria de extratos das raizes e folhas de Guettarda pohliana Muell. Arg. (Rubiaceae)

    Energy Technology Data Exchange (ETDEWEB)

    Testa, Glaucio; Oliveira, Paulo Roberto Neves de; Silva, Cleuza Conceicao da; Schuquel, Ivania Teresinha Albrecht; Santin, Silvana Maria de Oliveira, E-mail: smoliveira@uem.br [Departamento de Quimica, Universidade Estadual de Maringa, Maringa, PR (Brazil); Kato, Lucilia; Oliveira, Cecilia Maria Alves de [Instituto de Quimica, Universidade Federal de Goias, Samambaia, Goiania, GO (Brazil); Arruda, Laura Licia Milani de; Bersani-Amado, Ciomar Aparecida [Departamento de Farmacologia e Terapeutica, Universidade Estadual de Maringa, Maringa, PR (Brazil)

    2012-07-01

    This phytochemical investigation of Guettarda pohliana leaves led to the isolation of the triterpenes pomolic acid, rotundic acid, 3b,6a,19a,23-tetrahydroxyurs-12-en-28-oic acid, clethric acid, ursolic acid and oleanolic acid, the monoterpenoids loliolide and secoxyloganin, besides daucosterol and steroids. The structures of the isolated compounds were assigned on the basis of NMR data, including two-dimensional NMR methods. The anti-inflammatory activity of the crude methanolic extracts from leaves and roots, as well as of their fractions, was evaluated. (author)

  8. NMR of lignins

    Science.gov (United States)

    John Ralph; Larry L. Landucci

    2010-01-01

    This chapter will consider the basic aspects and findings of several forms of NMR spectroscopy, including separate discussions of proton, carbon, heteronuclear, and multidimensional NMR. Enhanced focus will be on 13C NMR, because of its qualitative and quantitative importance, followed by NMR’s contributions to our understanding of lignin...

  9. Isotope labeling for NMR studies of macromolecular structure and interactions

    International Nuclear Information System (INIS)

    Wright, P.E.

    1994-01-01

    Implementation of biosynthetic methods for uniform or specific isotope labeling of proteins, coupled with the recent development of powerful heteronuclear multidimensional NMR methods, has led to a dramatic increase in the size and complexity of macromolecular systems that are now amenable to NMR structural analysis. In recent years, a new technology has emerged that combines uniform 13 C, 15 N labeling with heteronuclear multidimensional NMR methods to allow NMR structural studies of systems approaching 25 to 30 kDa in molecular weight. In addition, with the introduction of specific 13 C and 15 N labels into ligands, meaningful NMR studies of complexes of even higher molecular weight have become feasible. These advances usher in a new era in which the earlier, rather stringent molecular weight limitations have been greatly surpassed and NMR can begin to address many central biological problems that involve macromolecular structure, dynamics, and interactions

  10. Isotope labeling for NMR studies of macromolecular structure and interactions

    Energy Technology Data Exchange (ETDEWEB)

    Wright, P.E. [Scripps Research Institute, La Jolla, CA (United States)

    1994-12-01

    Implementation of biosynthetic methods for uniform or specific isotope labeling of proteins, coupled with the recent development of powerful heteronuclear multidimensional NMR methods, has led to a dramatic increase in the size and complexity of macromolecular systems that are now amenable to NMR structural analysis. In recent years, a new technology has emerged that combines uniform {sup 13}C, {sup 15}N labeling with heteronuclear multidimensional NMR methods to allow NMR structural studies of systems approaching 25 to 30 kDa in molecular weight. In addition, with the introduction of specific {sup 13}C and {sup 15}N labels into ligands, meaningful NMR studies of complexes of even higher molecular weight have become feasible. These advances usher in a new era in which the earlier, rather stringent molecular weight limitations have been greatly surpassed and NMR can begin to address many central biological problems that involve macromolecular structure, dynamics, and interactions.

  11. NMR-CT scanner

    International Nuclear Information System (INIS)

    Kose, Katsumi; Sato, Kozo; Sugimoto, Hiroshi; Sato, Masataka.

    1983-01-01

    A brief explanation is made on the imaging methods for a practical diagnostic NMR-CT scanner : A whole-body NMR-CT scanner utilizing a resistive magnet has been developed by Toshiba in cooperation with the Institute for Solid State Physics, the University of Tokyo. Typical NMR-CT images of volunteers and patients obtained in the clinical experiments using this device are presented. Detailed specifications are also shown about the practical NMR-CTs which are to be put on the market after obtaining the government approval. (author)

  12. NMR imaging and pharmaceutical sciences

    International Nuclear Information System (INIS)

    Beall, P.T.; Good, W.R.

    1986-01-01

    Described is the technique of NMR-imaging in diagnostic medicine. Proton and phosphorus NMR in diagnosis of abnormal tissue pathology. Discussed is the value of NMR to the pharmaceutical sciences. NMR may play an important role in monitoring the response of tissues to drugs, determining the localization of drugs, performing real time pharmacokinetics and testing the use of NMR contrast pharmaceuticals

  13. Lectures on pulsed NMR

    International Nuclear Information System (INIS)

    Pines, A.

    1988-08-01

    These lectures discuss some recent developments in pulsed NMR, emphasizing fundamental principles with selected illustrative applications. Major topics covered include multiple-quantum spectroscopy, spin decoupling, the interaction of spins with a quantized field, adiabatic rapid passage, spin temperature and statistics of cross-polarization, coherent averaging, and zero field NMR. 32 refs., 56 figs

  14. Lectures on pulsed NMR

    International Nuclear Information System (INIS)

    Pines, A.

    1986-09-01

    These lectures discuss some recent developments in pulsed NMR, emphasizing fundamental principles with selected illustrative applications. Major topics covered include multiple-quantum spectroscopy, spin decoupling, the interaction of spins with a quantized field, adiabatic rapid passage, spin temperature and statistics of cross-polarization, coherent averaging, and zero field NMR. 55 figs

  15. Decision theory on the quality evaluation of medical images; A teoria da decisao na avaliacao da qualidade da imagem medica

    Energy Technology Data Exchange (ETDEWEB)

    Lessa, Patricia Silva

    2001-10-01

    The problem of quality has been a constant issue in every organization.One is always seeking to produce more, to do it at a lower cost, and to do it with better quality. However, in this country, there is no radiographic film quality control system for radiographic services. The tittle that actually gets done is essentially ad hoc and superficial. The implications of this gap, along with some other shortcomings that exist in process as a whole (the state of the x-ray equipment, the adequate to use in order to obtain a radiography, the quality of the film, the processing of the film, the brightness and homogeneity of the viewing boxes, the ability of the radiologist), have a very negative impact on the quality of the medical image, and, as result, to the quality of the medical diagnosis and therapy. It frequently happens that many radiographs have to be repeated, which leads to an increase of the patient's exposure to radiation, as well as of the cost of the procedure for the patient. Low quality radiographs that are not repeated greatly increase the probability of a wrong diagnosis, and consequently, of inadequate therapeutical procedures, thus producing increased incidence of bad outcomes and higher costs. The paradigm proposed in order to establish a system for the measurement of the image's quality is Decision Theory. The problem of the assessment of the image is studied by proposing a Decision Theory approach. The review of the literature reveals a great concern with the quality of the image, along with an absence of an adequate paradigm and several essentially empirical procedures. Image parameters are developed in order to formalize the problem in terms of Decision Theory, and various aspects of image digitalisation are exposed. Finally, a solution is presented, including a protocol for quality control. (author)

  16. Activity evaluation from different native or irradiated with {sup 60} Co gamma rays snake venoms and their inhibitory effect on Leishmania (Leishmania) amazonensis; Avaliacao da atividade de diferentes venenos de serpentes, nativos ou irradiados, com radiacao gama de {sup 60} Co, quanto ao poder inibitorio do crescimento de Leishmania (Leishmania) amazonensis

    Energy Technology Data Exchange (ETDEWEB)

    Lourenco, Cecilia de Oliveira

    2000-07-01

    Cutaneous leishmaniasis is a disease, caused by Leishmania parasites, that occurs frequently in tropical and sub-tropical regions of the world. Skin lesions that could results in disfiguring aspect characterize it. The treatment is based on few drugs as antimony salts or pentamidine that are toxic with increasing resistance by the parasite. Alternative forms of disease treatment are in constant search, including natural components as snake venoms. Previous studies demonstrate that some components of snake venoms have an inhibitory effect against those parasites, including Leishmania species. Although snake venoms presented high toxicity, several methods have been described to detoxify most or some of their toxic components, with favorable results by the use of gamma irradiation. In this report we tested several native and irradiated snake venoms for inhibitory effect against Leishmania (Leishmania) amazonensis parasite and LLCMK{sub 2} mammalian cells, with enzymatic tests and electrophoresis. There are significant activity in Acanthophis antarcticus, Agkistrodon bilineatus, Bothrops moojeni, Bothrops jararaca, Hoplocephalus stephensi, Naja melanoleuca, Naja mossambica, Pseudechis australis, Pseudechis colletti, Pseudechis guttatus and Pseudechis porphyriacus, venom being inactive Pseudonaja textilis, Notechis ater niger, Notechis scutatus. Oxyuranus microlepidotus and Oxyuranus scutellatus venoms. After 2 KGy of {sup 60}Co irradiation most venom loses significantly their activity. Venoms with antileishmanial activity presented L-amino acid oxidase (L-AO) activity and showed common protein with a molecular weight about 60kDa in SDS-PAGE. These results indicate that L-AO activity in those venoms are probably related with antileishmanial effect. (author)

  17. Functional studies using NMR

    International Nuclear Information System (INIS)

    McCready, V.R.; Leach, M.O.; Sutton; Ell, P.

    1986-01-01

    The object of this book is to discuss and evaluate an area of Nuclear Magnetic Resonance which to date has been less emphasized than it might be, namely the use of NMR for functional studies. The book commences with a discussion of the areas in which the NMR techniques might be needed due to deficiencies in other techniques. The physics of NMR especially relating to functional measurement are then explained. Technical factors in producing functional images are discussed and the use of paramagnetic substances for carrying out flow studies are detailed. Particular attention is paid to specific studies in the various organs. The book ends with a survey of imaging in each organ and the relation of NMR images to other techniques such as ultrasound, nuclear medicine and X-rays

  18. Functional studies using NMR

    International Nuclear Information System (INIS)

    McCready, V.R.; Leach, M.; Ell, P.J.

    1987-01-01

    This volume is based on a series of lectures delivered at a one-day teaching symposium on functional and metabolic aspects of NMR measurements held at the Middlesex Hospital Medical School on 1st September 1985 as a part of the European Nuclear Medicine Society Congress. Currently the major emphasis in medical NMR in vivo is on its potential to image and display abnormalities in conventional radiological images, providing increased contrast between normal and abnormal tissue, improved definition of vasculature, and possibly an increased potential for differential diagnosis. Although these areas are undeniably of major importance, it is probable that NMR will continue to complement conventional measurement methods. The major potential benefits to be derived from in vivo NMR measurements are likely to arise from its use as an instrument for functional and metabolic studies in both clinical research and in the everyday management of patients. It is to this area that this volume is directed

  19. NMR of unfolded proteins

    Indian Academy of Sciences (India)

    Unknown

    2005-01-03

    Jan 3, 2005 ... covering all the systems, so far discovered.5,7,8,12. With the increasing ... Structural investigations on proteins by NMR are, currently ... rapid analysis of unfolded proteins. ...... and hence help in design of drugs against them.

  20. Theory of NMR probe design

    International Nuclear Information System (INIS)

    Schnall, M.D.

    1988-01-01

    The NMR probe is the intrinsic part of the NMR system which allows transmission of a stimulus to a sample and the reception of a resulting signal from a sample. NMR probes are used in both imaging and spectroscopy. Optimal probe design is important to the production of adequate signal/moise. It is important for anyone using NMR techniques to understand how NMR probes work and how to optimize probe design

  1. Discrimination of Aurantii Fructus Immaturus and Fructus Poniciri Trifoliatae Immaturus by Flow Injection UV Spectroscopy (FIUV) and 1H NMR using Partial Least-squares Discriminant Analysis (PLS-DA)

    Science.gov (United States)

    Two simple fingerprinting methods, flow-injection UV spectroscopy (FIUV) and 1H nuclear magnetic resonance (NMR), for discrimination of Aurantii FructusImmaturus and Fructus Poniciri TrifoliataeImmaturususing were described. Both methods were combined with partial least-squares discriminant analysis...

  2. NMR study of the epoxidation of liquid hydrolyzed poly-butadiene and meta-chloro-per-benzoic acid; Estudo atraves de RMN da reacao de epoxidacao de polibutadieno liquido hidroxilado (PBLH) e acido m-cloro perbenzoico (AMCPB)

    Energy Technology Data Exchange (ETDEWEB)

    Aguiar, Marcelo [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Quimica; Akcelrud, L [Universidade Federal, Rio de Janeiro, RJ (Brazil). Escola de Quimica; Menezes, Sonia Cabral de [PETROBRAS, Rio de Janeiro, RJ (Brazil). Centro de Pesquisas

    1994-12-31

    This work presents a study concerning the selectivity of the different configurations of the double bond present in liquid hydrolyzed poly-butadiene towards the epoxidation reaction with meta-chloro-per-benzoic acid through hydrogen-1, carbon-13 NMR aiming the production of new materials, varying the epoxidation level 12 refs., 7 figs., 4 tabs.

  3. Microprocessorized NMR measurement

    International Nuclear Information System (INIS)

    Rijllart, A.

    1984-01-01

    An MC68000 CAMAC microprocessor system for fast and accurate NMR signal measurement will be presented. A stand-alone CAMAC microprocessor system (MC68000 STAC) with a special purpose interface sweeps a digital frequency synthesizer and digitizes the NMR signal with a 16-bit ADC of 17 μs conversion time. It averages the NMR signal data over many sweeps and then transfers it through CAMAC to a computer for calculation of the signal parameters. The computer has full software control over the timing and sweep settings of this signal averager, and thus allows optimization of noise suppression. Several of these processor systems can be installed in the same crate for parallel processing, and the flexibility of the STAC also allows easy adaptation to other applications such as transient recording or phase-sensitive detection. (orig.)

  4. Analysis of oil content and oil quality in oilseeds by low-field NMR; Analise do teor e da qualidade dos lipideos presentes em sementes de oleaginosas por RMN de baixo campo

    Energy Technology Data Exchange (ETDEWEB)

    Constantino, Andre F.; Lacerda Junior, Valdemar; Santos, Reginaldo B. dos; Greco, Sandro J.; Silva, Renzo C.; Neto, Alvaro C.; Barbosa, Lucio L.; Castro, Eustaquio V.R. de [Universidade Federal do Espirito Santo (UFES), Vitoria, ES (Brazil). Departamento de Quimica; Freitas, Jair C.C. [Universidade Federal do Espirito Santo (UFES), Vitoria, ES (Brazil). Departamento de Fisica

    2014-07-01

    To choose among the variety of oleaginous plants for biodiesel production, the oil content of several matrices was determined through different low-field {sup 1}H nuclear magnetic resonance (NMR) experiments with varied pulse sequences, namely single-pulse, spin-echo, CPMG, and CWFP. The experiments that involved the first three sequences showed high correlation with each other and with the solvent extraction method. The quality of the vegetable oils was also evaluated on the basis of the existing correlation between the T{sub 2} values of the oils and their properties, such as viscosity, iodine index, and cetane index. These analyses were performed using HCA and PCA chemometric tools. The results were sufficiently significant to allow separation of the oleaginous matrices according to their quality. Thus, the low-field {sup 1}H NMR technique was confirmed as an important tool to aid in the selection of oleaginous matrices for biodiesel production. (author)

  5. Interaction study of polyisobutylene with paraffins by NMR using the evaluation of spin-lattice relaxation times for hydrogen nuclei; Estudo da interacao do poliisobutileno com parafinas por RMN no estado solido

    Energy Technology Data Exchange (ETDEWEB)

    Marques, Rosana G.G. [PETROBRAS S.A., Rio de Janeiro, RJ (Brazil). Centro de Pesquisas - CENPES]. E-mail: garrido@cenpes.petrobras.com.br; Tavares, Maria I.B. [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Macromoleculas]. E-mail: mibt@ima.ufrj.br

    2001-07-01

    The evaluation of spin-lattice relaxation times of {sup 1}H for polyisobutylene/paraffin systems, were obtained using the classic inversion recovery technique, and also through Cross Polarization Magic Angle Spinning (CP/MAS) techniques varying the contact time and also by the delayed contact time pulse sequence. NMR results showed that the polyisobutylene/paraffin systems in which high molecular weight paraffins were used, is heterogeneous. However, for paraffins with low molecular weight, the system presents good homogeneity. (author)

  6. Fourier transform NMR

    International Nuclear Information System (INIS)

    Hallenga, K.

    1991-01-01

    This paper discusses the concept of Fourier transformation one of the many precious legacies of the French mathematician Jean Baptiste Joseph Fourier, essential for understanding the link between continuous-wave (CW) and Fourier transform (FT) NMR. Although in modern FT NMR the methods used to obtain a frequency spectrum from the time-domain signal may vary greatly, from the efficient Cooley-Tukey algorithm to very elaborate iterative least-square methods based other maximum entropy method or on linear prediction, the principles for Fourier transformation are unchanged and give invaluable insight into the interconnection of many pairs of physical entities called Fourier pairs

  7. International symposium on NMR spectroscopy

    International Nuclear Information System (INIS)

    The publication consists of 32 papers and presentations from the field of NMR spectroscopy applications submitted to the International Symposium on NMR Spectroscopy held at Smolenice between 29 Sep and 3 Oct, 1980. (B.S.)

  8. SPECT for smokers brain perfusion evaluation; SPECT para avaliacao da perfusao cerebral em fumantes

    Energy Technology Data Exchange (ETDEWEB)

    Maliska, C.M.; Martins, E.F.; Barros, D.S.; Lopes, M.M.S.; Lourenco, C.; Goncalves, S.; Goncalves, M.B.; Miranda, M.M.B.G.; Neto, L.M.; Penque, E.; Antonucci, J.B. [Instituto Nacional do Cancer, Rio de Janeiro, RJ (Brazil)

    2002-07-01

    Cigarette smoking increases brain stroke risk, however,five to fifteen years after ceasing this habit, brain perfusion recovers normal pattern. We propose to compare brain perfusion patterns performing brain SPECT scans of smokers and non-smokers. Thirteen volunteers age range 20-30 years old) composed of six non-smokers and seven smokers were studied by brain scans (SPECT).We used ECD- {sup 99m} Tc radiolabelled as recommended by the manufacturer. All patients received 740 MBq of the radiopharmaceutical through intravenous injection, with their eyes opened and their ears unplugged, in a quiet room. We used a one head SPECT camera ( General Electric/ StarCam 4000 and Siemens/ E.Cam) with low-energy ultrahigh resolution collimator. Imaging begin 40 minutes after tracer injection. For reconstruction we used a Butterworth filter.The preliminary results showed brain perfusion deficit areas on five of the smokers while all non- smokers had normal brain perfusion scans. We believe that smoking increases the possibility of brain perfusion deficits. (author)

  9. Integrity assessment of pipelines - additional remarks; Avaliacao da integridade de dutos - observacoes adicionais

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Luis F.C. [PETROBRAS S.A., Salvador, BA (Brazil). Unidade de Negocios. Exploracao e Producao

    2005-07-01

    Integrity assessment of pipelines is part of a process that aims to enhance the operating safety of pipelines. During this task, questions related to the interpretation of inspection reports and the way of regarding the impact of several parameters on the pipeline integrity normally come up. In order to satisfactorily answer such questions, the integrity assessment team must be able to suitably approach different subjects such as corrosion control and monitoring, assessment of metal loss and geometric anomalies, and third party activities. This paper presents additional remarks on some of these questions based on the integrity assessment of almost fifty pipelines that has been done at PETROBRAS/E and P Bahia over the past eight years. (author)

  10. Avaliacao da gestao ambiental dos hoteis de selva na Amazonia, Brasil

    Directory of Open Access Journals (Sweden)

    Gomes de Moraes, Adriana

    2008-10-01

    Full Text Available In the challenge of desvelar of that it forms the hoteleiros enterprises they manage its ambient action without causing great impacts in one of biggest ecosystems of the world, the Amazonian forest, was tried to know in this research the forms of ambient management of the located hotels of forest in the legal Amazônia. The norteadora question of the research was to know that type of ambient management is made by the hotels of selva?Foi used as instrument of collection of data the questionnaire, that if subdividiui in four great subjects to be searched. The first one was relative questions to the planning of the place, according to to the profile of the customer, third to the room and the relative questions architecture the building subject relative questions to the energy resources and infrastructure of the public services. As result of this analysis was concluded that two of three hotels searched are practising management ambient of form less impactante, since type of construction adopted until services offered to guests, or either shows objective that its hotel is coadjuvante for customer that visits this type of place, that stops it does not import luxury, comfort and amenities, more yes contact with the fauna and flora and way of life of the natives.

  11. Quality evaluation of blood irradiation process;Avaliacao da qualidade do processo de irradiacao de hemocomponentes

    Energy Technology Data Exchange (ETDEWEB)

    Goto, R.E.; Medeiros, R.B. [Universidade Federal de Sao Paulo (DDI/UNIFESP), SP (Brazil). Dept. de Diagnostico por Imagem. Coordenadoria de Fisica e Higiene das Radiacoes

    2009-07-01

    An adverse reaction in blood transfusion is the graft versus host disease (GVHD). This disease affects immunodeficient or immunosuppressed patients where transfused T cells proliferate and initiate a host's immune system reaction. Blood gamma irradiation is the most efficient way to inhibit lymphocyte T blastic transformation and mitotic activity and it is the most effective method to combat this disorder. However, there is no fast and effective system to analyze the dose distribution in the irradiation process and guarantee that the absorbed doses are in agreement with FDA recommendations. This study aims to establish a periodic quality control of the gammacell irradiators using radiochromic films properly calibrated. The quality control is simply and effective to combat GVHD as well as is useful to detect mechanical fails at rotation set system through the dose uniformity analysis. It was possible to verify the uniformity ranged from -72.38% to 106.33% and some blood bag received doses not compatible with recommended international threshold. (author)

  12. Radiological evaluation of the cranio vertebral junction; Avaliacao radiologica da transicao cranio-vertebral

    Energy Technology Data Exchange (ETDEWEB)

    Mello, Silvia Marcal Benicio de; Haetinger, Rainer Guilherme [Med Imagem - Beneficiencia Portuguesa de Sao Paulo, SP (Brazil). Setor de Cabeca e Pescoco]. E-mail: sbm@uol.com.br; Schettini, Marianna Cunha; Lima, Sergio Santos [Med Imagem - Beneficiencia Portuguesa de Sao Paulo, SP (Brazil); Mourao, Maria Lucia; Mendonca, Renato Adam [Med Imagem - Beneficiencia Portuguesa de Sao Paulo, SP (Brazil). Setor de Neuroradiologia

    2005-04-15

    The cranio vertebral junction (CVJ) comprises the occiput, atlas, their joints and ligaments. Besides conventional x-rays other imaging methods are need for the assessment of CVJ including high resolution computerized tomography (CT) and magnetic resonance imaging (MRI) which provide specific parameters such as field of view, slice thickness and incremental movement of the patient. A dynamic study is also important to assess the stability of the cranio vertebral junction and the effect upon the bulbomedullary junction. The aim of this study is to review the techniques used in the evaluation of the CVJ, the semiological parameters, and the most frequent disorders affecting this region. We review the literature and present conventional x-ray, CT and MRI images from the didactic file of the Radiology service 'Med Imagem - Beneficiencia Portuguesa de Sao Paulo, SP, Brazil, of cases with normal anatomy and the main congenital and acquired disorders of the CVJ. In daily practice, CVJ disorders are diagnoses using CT and MRI scans of the head and cervical spine. It is essential to be familiar with these conditions in order to preform specific tests which will allow a detailed study of the CVJ, thus providing the basis for the treatment, whenever indicated. (author)

  13. Evaluation of occupational exposure in intraoral radiography; Avaliacao da dose ocupacional em radiografia intraoral

    Energy Technology Data Exchange (ETDEWEB)

    Miguel, Cristiano; Barros, Frieda S.; Rocha, Anna S.P.S.; Godoi, Walmor C., E-mail: miguel_cristianoch@yahoo.com.br, E-mail: saicla@utfpr.edu.br, E-mail: annarocha@yahoo.com, E-mail: walmor.godoi@gmail.com [Universidade Tecnologica Federal do Parana (UTFPR), Curitiba, PR (Brazil); Tilly Junior, Joao G., E-mail: joao.tilly@derax.com.br [Universidade Federal do Parana (HC/UFPR), Curitiba, PR (Brazil). Hospital das Clinicas

    2014-07-01

    The intraoral radiography is widely performed in the dental office due to low cost and agility. The doses in intraoral radiology are considered low, however it is known that doses below the threshold for deterministic radiation has the potential to induce stochastic effects. An intraoral radiography has a risk of inducing fatal cancer or serious in order of 1:10,000,000. Besides the patient, the dentist may also be being exposed to radiation during the work with the radiographics practices. The bibliographies demonstrates the lack of information on radiation protection of dentists, however, the occupational dose reduction was observed in radiology over the past 14 years. This work aims to evaluate the effective dose of radiation to which workers can be exposed dentists in dental offices to perform intraoral radiographs. In this context, a study was be conducted between June 2013 and May 2014 with 44 professionals in Curitiba city. For each dentist was given a personal dosimeter to be used for 30 days. During this period, the number of radiographies and the length of the cable triggers of the X-ray equipment was registered and, the dosimeter´s dose was read. It was observed that the cables triggers meet regulatory standards and allow dentists to get the mean minimum distance of two meters from the radiation source in 93% of cases. Through analysis of the doses, it was concluded that occupational exposures of these workers are within the recommended threshold by regulatory 453/1998 of the Ministry of Health from Brazil. (author)

  14. Imaging assessment of osteitis pubis; Avaliacao por imagem da osteite pubica

    Energy Technology Data Exchange (ETDEWEB)

    Lopes, Alexia Abuhid; Ferreira, Ana Paula Alves; Leite, Ana Rachel Albuquerque de Moura; Guido, Daniela Araujo; Rodrigues, Rogeria Nobre [Axial Centro de Imagem, Belo Horizonte, MG (Brazil)]. E-mail: ce@cidbh.com.br; Araujo, Rodrigo Otavio Dias [Minas Tenis Clube, Belo Horizonte, MG (Brazil); Lasmar, Rodrigo Campos Pace [Faculdade de Ciencias Medicas de Minas Gerais, Belo Horizonte, MG (Brazil). Curso de Fisioterapia

    2005-10-15

    Objective: to assess the physiopathological aspects of osteitis pubis and the findings seen on imaging methods, emphasizing the usefulness of Flamingo view radiographs and the diagnostic aspects of Magnetic resonance images. Material and Method: magnetic resonance images of ten patients (eight of them professional athletes) referring symptoms in the inguinal regional were retrospectively evaluated. For some of these patients Flaming view radiographs were performed. Results: in all studied patients magnetic resonance imaging was the only diagnostic method capable of showing the different phases os osteitis pubis, from acute cases with pubic bone marrow edematous changes to chronic cases with involvement of other pelvic joints. Flamingo view radiographs were performed in six patients and three of them were diagnosed with vertical pubis symphyseal instability greater than 2 mm of vertical displacement. This diagnosis was confirmed by instability tests using orthopedic manoeuvres. Conclusion: magnetic resonance imaging was the most helpful method for the diagnosis of different phases of osteitis pubis whereas conventional X-ray was inconclusive in the initial phases. Flamingo view radiographs were extremely important to show vertical instability of the pubic symphysis, which in combination with osteitis pubis can be the cause of failure of nonoperative treatment. (author)

  15. Magnetomotive colon elastography: preliminary assessment; Elastografia magnetomotriz da regiao do colon: avaliacao preliminar em phantoms

    Energy Technology Data Exchange (ETDEWEB)

    Bruno, A. Colello, E-mail: alexandrecolellobruno@usp.br [Universidade de Sao Paulo (USP), Ribeirao Preto, SP (Brazil). Faculdade de Medicina; Grillo, F.W.; Sampaio, D.R.T.; Carneiro, A.A.O. [Universidade de Sao Paulo (USP), Ribeirao Preto, SP (Brazil). Faculdade de Filosofia Ciencias e Letras

    2015-08-15

    Colorectal cancer (CRC) is the third most common malignant neoplasm worldwide and early diagnosis reduces morbidity. The standard preventive exams methods are uncomfortable for the patient, invasive, and /or are ionizing. Here, we evaluate the potential of magneto-motive ultrasound (MMUS) as a new, minimally invasive CRC screening technique. We developed a hybrid transducer (comprised of an ultrasound probe and a magnetic coil system) to construct relative elastography maps in a paraffin phantom with isoechoic inclusions. The electromagnetic component of our system manipulated ferromagnetic fluid located inside of our synthetic colon, and the captured ultrasound images were used to produce relative elastography maps. The MMUS images reveal by otherwise invisible structures based on differences in stiffness. Ultrasound elastography (relative) images by MMUs technique complements usual preventive CRC exams, is minimally invasive, has relative low cost when compared with others image methods. Also is fast diagnose and more comfortable for patient which prevents withdrawal of the screening. (author)

  16. Verification of the application of NMR spectroscopy in the reading of the MAGIC-f gel dosimeter; Verificação da aplicação da espectroscopia de RMN na leitura do dosímetro gel MAGIC-f

    Energy Technology Data Exchange (ETDEWEB)

    Murakami, N.S.; Filipov, D.; Soboll, D.S., E-mail: nayarasaty@hotmail.com [Universidade Tecnologica Federal do Parana (UTFPR), Curitiba, PR (Brazil). Programa de Pós-Graduação em Engenharia Biomédica; Barison, A.; Alib, S. [Universidade Tecnologica Federal do Parana (UTFPR), Curitiba, PR (Brazil). Centro de RMN; Petchevistc, P.C.D. [ONCOVILLE Atendimento Oncológico Integral, Curitiba, PR (Brazil)

    2017-07-01

    This work aims to perform the processing of the MAGIC-f polymeric gel, irradiate it and verify the application of NMR spectroscopy to characterize it. Thus, this would be another method of reading the dosimeter. As an initial study, it was found that NMR spectroscopy can be a very effective method for reading the MAGIC-f gel, showing different signal intensities for each absorbed dose.

  17. Single-sided NMR

    CERN Document Server

    Casanova, Federico; Blümich, Bernhard

    2011-01-01

    Single-Sided NMR describes the design of the first functioning single-sided tomograph, the related measurement methods, and a number of applications. One of the key advantages to this method is the speed at which the images are obtained.

  18. Autonomous driving in NMR.

    Science.gov (United States)

    Perez, Manuel

    2017-01-01

    The automatic analysis of NMR data has been a much-desired endeavour for the last six decades, as it is the case with any other analytical technique. This need for automation has only grown as advances in hardware; pulse sequences and automation have opened new research areas to NMR and increased the throughput of data. Full automatic analysis is a worthy, albeit hard, challenge, but in a world of artificial intelligence, instant communication and big data, it seems that this particular fight is happening with only one technique at a time (let this be NMR, MS, IR, UV or any other), when the reality of most laboratories is that there are several types of analytical instrumentation present. Data aggregation, verification and elucidation by using complementary techniques (e.g. MS and NMR) is a desirable outcome to pursue, although a time-consuming one if performed manually; hence, the use of automation to perform the heavy lifting for users is required to make the approach attractive for scientists. Many of the decisions and workflows that could be implemented under automation will depend on the two-way communication with databases that understand analytical data, because it is desirable not only to query these databases but also to grow them in as much of an automatic manner as possible. How these databases are designed, set up and the data inside classified will determine what workflows can be implemented. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  19. NMR for chemists and biologists

    CERN Document Server

    Carbajo, Rodrigo J

    2013-01-01

    This book offers a concise introduction to the field of nuclear magnetic resonance or NMR. It presents the basic foundations of NMR in a non-mathematical way and provides an overview of both recent and important biological applications of NMR.

  20. Carbon-13 solid state NMR studies in the aromatization of residual coals from hydropyrolised cellulose; Estudo por {sup 13} C RMN em estado solido da aromatizacao em carvoes residuais de celulose hidropirolisada

    Energy Technology Data Exchange (ETDEWEB)

    Rocha, J.D.; Luengo, C.A. [Universidade Estadual de Campinas, SP (Brazil). Inst. de Fisica; Snape, C.A. [Dept. Pure and Apllied Chemistry, Glasgow (United Kingdom)

    1997-12-31

    Pure cellulose was pyrolyzed is a fixed-bed reactor under hydrogen pressure (hydropyrolysis). Residual chars were collected and analysed by solid state nmr {sup 13} C (CP-MAS) and elemental. Hydrophyrolysis parameters such as final temperature in the range of 300 to 520 deg C and hydrogen pressure from 5 to 100 atm gave different char samples. CP-MAS spectra were obtained in a BRUKER MSL-100 spectrometer. The results showed that the aromatic and aliphatic fractions had strong dependence with temperature and no influence with pressure. Elemental analysis indicated the carbon content increased more with temperature than the pressure increasing. (author) 6 refs., 2 figs., 2 tabs.

  1. Automated protein structure calculation from NMR data

    International Nuclear Information System (INIS)

    Williamson, Mike P.; Craven, C. Jeremy

    2009-01-01

    Current software is almost at the stage to permit completely automatic structure determination of small proteins of <15 kDa, from NMR spectra to structure validation with minimal user interaction. This goal is welcome, as it makes structure calculation more objective and therefore more easily validated, without any loss in the quality of the structures generated. Moreover, it releases expert spectroscopists to carry out research that cannot be automated. It should not take much further effort to extend automation to ca 20 kDa. However, there are technological barriers to further automation, of which the biggest are identified as: routines for peak picking; adoption and sharing of a common framework for structure calculation, including the assembly of an automated and trusted package for structure validation; and sample preparation, particularly for larger proteins. These barriers should be the main target for development of methodology for protein structure determination, particularly by structural genomics consortia

  2. NMR, water and plants

    International Nuclear Information System (INIS)

    As, H. van.

    1982-01-01

    This thesis describes the application of a non-destructive pulsed proton NMR method mainly to measure water transport in the xylem vessels of plant stems and in some model systems. The results are equally well applicable to liquid flow in other biological objects than plants, e.g. flow of blood and other body fluids in human and animals. The method is based on a pulse sequence of equidistant π pulses in combination with a linear magnetic field gradient. (Auth.)

  3. Synthesis and evaluation of antimalarial activity of curcumin derivatives; Sintese e avaliacao da atividade antimalarica de compostos derivados da curcumina

    Energy Technology Data Exchange (ETDEWEB)

    Gomes, Patricia Ramos; Miguel, Fabio Balbino; Almeida, Mauro Vieira de; Couri, Mara Rubia Costa [Universidade Federal de Juiz de Fora (UFSJ), MG (Brazil). Instituto de Ciencias Exatas. Departamento de Quimica; Oliveira, Michael Eder de; Ferreira, Vanessa Viana; Guimaraes, Daniel Silqueira Martins; Lima, Aline Brito de; Barbosa, Camila de Souza; Oliveira, Mariana Amorim de; Almeida, Mauro Vieira de; Viana, Gustavo Henrique Ribeiro; Varotti, Fernando de Pilla, E-mail: varotti@ufsj.edu.br [Universidade Federal de Sao Joao Del Rei (UFSJ), MG (Brazil). Centro de Ciencias da Saude; others, and

    2014-05-15

    ne of the main challenges in the development of new antimalarial drugs is to achieve a viable lead candidate with good pharmacokinetic properties. Curcumin has a broad range of biological activities, including antimalarial activity. Herein, we report the antimalarial activity of six curcumin derivatives (6-12) and an initial analysis of their pharmacokinetic properties. Five compounds have demonstrated potent activity against the P. falciparum in vitro (IC{sub 50} values ranging from 1.7 to 15.2 μg mL{sup -1}), with moderate or low cytotoxicity against the HeLa cell line. The substitution of the carbonyl group in 6 by a 2,4-dinitrophenylhydrazone group (to afford 11) increases the Selective Index. These preliminary results indicate curcumin derivatives as potential antimalarial compounds. (author)

  4. Evaluation of the numerical solution of polymer flooding; Avaliacao da solucao numerica da injecao de polimeros em reservatorios de petroleo

    Energy Technology Data Exchange (ETDEWEB)

    Teixeira, Vinicius Ligiero; Pires, Adolfo Puime; Bedrikovetsky, Pavel G. [Universidade Estadual do Norte Fluminense (UENF), Macae, RJ (Brazil). Lab. de Engenharia e Exploracao do Petroleo (LENEP)

    2004-07-01

    Enhanced Oil Recovery (EOR) methods include injection of different fluids into reservoirs to improve oil displacement. The EOR methods may be classified into the following kinds: injection of chemical solutions, injection of solvents and thermal methods. The chemical fluids most commonly injected are polymers, surfactants, micellar solutions, etc. Displacement of oil by any of these fluids involves complex physico-chemical processes of interphase mass transfer, phase transitions and transport properties changes. These processes can be divided into two main categories: thermodynamical and hydrodynamical ones. They occur simultaneously during the displacement, and are coupled in the modern mathematical models of EOR. The model for one-dimensional displacement of oil by polymer solutions is analyzed in this paper. The Courant number is fixed, and we compare the results of different runs of a numerical simulator with the analytical solution of this problem. Each run corresponds to a different spatial discretization. (author)

  5. Possibilidade de seleção recorrente para aumento do teor de óleo em soja com a utilização da macho-esterilidade genética e da espectroscopia de ressonância nuclear magnética The possibility of recurrent selection to increase the oil content in soybeans using genetic male sterility and NMR spectroscopy

    Directory of Open Access Journals (Sweden)

    Manoel Albino Coelho de Miranda

    1989-01-01

    Full Text Available Com a finalidade de estudar a possibilidade de realizar seleção recorrente, analisaram-se sementes de soja de plantas macho-estéreis e de sua progênies quanto ao teor de óleo no espectroscópio de ressonância nuclear magnética (NMR, no Instituto de Física da Universidade de Campinas de 1984 a 1988. Tais sementes provinham do composto IAC-1, com macho-esterilidade genética e ampla variabilidade quanto à percentagem de óleo (13,5-22,5%. Determinaram-se os coeficientes de repetibilidade, tomando-se o teor de óleo de cada semente da planta macho-estéril como uma medida fenotípica, obtendo-se o valor médio de r = 0,65. Concluiu-se que com a análise de quatro a cinco sementes, é possível representar a planta-mãe, passo importante para viabilizar a seleção recorrente nessa população, visto o pequeno número de sementes produzidas por planta macho-estéril. Utilizando-se a covariância entre a média das sementes da planta macho-estéril e a média de suas progênies, obteve-se h² = 0,73. Essa herdabilidade é alta, e como o caráter teor de óleo tem como principal componente de sua variância genética a variância aditiva, pode-se recomendar a seleção fenotípica. Calculou-se também o coeficiente de herdabilidade no nível da média de progênies, obtendo-se valores desde 0,66, para a média de duas plantas por progênie, até 0,85, para a de sete plantas por progênie. Esses resultados demonstram a possibilidade de seleção recorrente no composto IAC-1, tanto no campo, ao nível de planta macho-estéril, como em casa de vegetação, em seleção baseada na média da progênie.The seed oil content of male sterile plants and their progenies was analised by a NMR spectroscope to study the possibility of recurrent selection to improve the oil content. The seeds derived from a composite named "IAC-1" with genetic male sterility and large variability with respect to oil content. The repeatability coefficient (r for oil content

  6. Determinação da origem biossintética de ácido acético através da técnica "Site Specific Natural Isotopic Fractionation Studied by Nuclear Magnetic Resonance (SNIF-NMR"

    Directory of Open Access Journals (Sweden)

    Boffo Elisangela Fabiana

    2006-01-01

    Full Text Available The main purpose of this work is to describe the use of the technique Site-Specific Natural Isotopic Fractionation of hydrogen (SNIF-NMR, using ²H and ¹H NMR spectroscopy, to investigate the biosynthetic origin of acetic acid in commercial samples of Brazilian vinegar. This method is based on the deuterium to hydrogen ratio at a specific position (methyl group of acetic acid obtained by fermentation, through different biosynthetic mechanisms, which result in different isotopic ratios. We measured the isotopic ratio of vinegars obtained through C3, C4, and CAM biosynthetic mechanisms, blends of C3 and C4 (agrins and synthetic acetic acid.

  7. Protein NMR Structures Refined with Rosetta Have Higher Accuracy Relative to Corresponding X-ray Crystal Structures

    Science.gov (United States)

    2014-01-01

    We have found that refinement of protein NMR structures using Rosetta with experimental NMR restraints yields more accurate protein NMR structures than those that have been deposited in the PDB using standard refinement protocols. Using 40 pairs of NMR and X-ray crystal structures determined by the Northeast Structural Genomics Consortium, for proteins ranging in size from 5–22 kDa, restrained Rosetta refined structures fit better to the raw experimental data, are in better agreement with their X-ray counterparts, and have better phasing power compared to conventionally determined NMR structures. For 37 proteins for which NMR ensembles were available and which had similar structures in solution and in the crystal, all of the restrained Rosetta refined NMR structures were sufficiently accurate to be used for solving the corresponding X-ray crystal structures by molecular replacement. The protocol for restrained refinement of protein NMR structures was also compared with restrained CS-Rosetta calculations. For proteins smaller than 10 kDa, restrained CS-Rosetta, starting from extended conformations, provides slightly more accurate structures, while for proteins in the size range of 10–25 kDa the less CPU intensive restrained Rosetta refinement protocols provided equally or more accurate structures. The restrained Rosetta protocols described here can improve the accuracy of protein NMR structures and should find broad and general for studies of protein structure and function. PMID:24392845

  8. Magic Angle Spinning NMR Metabolomics

    Energy Technology Data Exchange (ETDEWEB)

    Zhi Hu, Jian

    2016-01-01

    Nuclear Magnetic Resonance (NMR) spectroscopy is a non-destructive, quantitative, reproducible, untargeted and unbiased method that requires no or minimal sample preparation, and is one of the leading analytical tools for metabonomics research [1-3]. The easy quantification and the no need of prior knowledge about compounds present in a sample associated with NMR are advantageous over other techniques [1,4]. 1H NMR is especially attractive because protons are present in virtually all metabolites and its NMR sensitivity is high, enabling the simultaneous identification and monitoring of a wide range of low molecular weight metabolites.

  9. NMR in clinical practice

    International Nuclear Information System (INIS)

    Smith, F.W.

    1987-01-01

    The development of NMR for clinical use has been complicated by a number of controversies, the largest of these being the question of what is the optimum field strength for proton imaging. Many workers believe that diagnostically useful images can only be produced at high field strength (i.e. 0.5 - 2.0 T), where in fact diagnostically useful images are made using field strengths of as low as 0.02 T. Because the method is more complex than X-ray CT, which relies on the measurement of only one parameter, tissue density, many new users have difficulty in selecting the correct imaging pulse sequence to provide the most useful image for diagnosis. NMR imaging pulse sequence may be selected to produce images of the proton density, T/sub 1/ or T/sub 2/ signals, or combinations of them. When this facility is used, images which are T/sub 1/ or T/sub 2/ weighted can be selected. Inversion-recovery sequences are more appropriate for imaging the abdomen where by selecting a short TR interval the signal from subcutaneous fat, which is the major cause of image artefact in abdominal imaging, is suppressed thereby improving image quality. The use of surface receiver coils, which are applied closely to the area of the body being examined is becoming more widespread and is of particular value when examining the orbits, facial structures, neck, breast, spine and limbs. The use of these coils together with a discussion of patient selection for NMR imaging, image interpretation and data storage follow

  10. Proceedings of the 11. Brazilian meeting on magnetic resonance. Short courses on NMR. Abstracts and program; Anais da 11. Jornada brasileira de ressonancia magnetica. Mini-cursos em RMN. Resumos e programa

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2010-07-01

    This annual meeting, held in Brazil from August 4 - 6, 2010 comprised : mini-courses about the use of nuclear magnetic resonance for various analytical purposes; major conferences and short conferences with invited speakers from Brazil and other countries; results from research works, most being carried out by scientific groups from various Brazilian R and D institutions, presented as oral communications and as congress panels/posters. Prizes to remarkable works of undergrad and post-grad students have been awarded, and a General Assembly meeting of AUREMN, the Brazilian Association of Nuclear Magnetic Resonance Users, also took place at the end of the event. Main topics of the research works presented at this meeting were thus distributed: 52% in chemical sciences (mainly organic chemistry, both experimental and theoretical works), 28% in applied life sciences (agricultural and food sciences, biological sciences and medicine), 18% in materials science (including nanocomposites, petroleum and alternative fuels), and 4% regarding development of equipment accessories for improving NMR techniques and environmental science-related themes

  11. NMR spectroscopy and drug development

    International Nuclear Information System (INIS)

    Craik, D.; Munro, S.

    1990-01-01

    The use of nuclear magnetic resonance (NMR) spectroscopy for structural and conformational studies on drug molecules, the three-dimensional investigation of proteins structure and their interactions with ligands are discussed. In-vivo NMR studies of the effects of drugs on metabolism in perfused organs and whole animals are also briefly presented. 5 refs., ills

  12. NMR in pulsed magnetic field

    KAUST Repository

    Abou-Hamad, Edy; Bontemps, P.; Rikken, Geert L J A

    2011-01-01

    Nuclear magnetic resonance (NMR) experiments in pulsed magnetic fields up to 30.4 T focused on 1H and 93Nb nuclei are reported. Here we discuss the advantage and limitation of pulsed field NMR and why this technique is able to become a promising research tool. © 2011 Elsevier Inc. All Rights Reserved.

  13. NMR imaging of osteoarticular pathology

    International Nuclear Information System (INIS)

    Frocrain, L.; Duvauferrier, R.; Gagey, N.

    1987-01-01

    NMR imaging is assuming an increasingly important role in the diagnosis of osteo-articular disorders. Semiological descriptions of the mean pathological disorders of the locomotor system are presented. Some investigation strategies are proposed to compare NMR imaging with other imaging techniques in various pathological states [fr

  14. Nuclear magnetic resonance (NMR) tomography

    International Nuclear Information System (INIS)

    Skalpe, I.O.

    1984-01-01

    A brief survey of the working principle of the NMR technique in diagnostical medicine is given. Its clinical usefulness for locating tumors, diagnosing various other diseases, such as some mental illnesses and multiple sclerosis, and its possibilities for studying biochemical processes in vivo are mentioned. The price of NMR image scanners and the problems of the strong magnetic field around the machines are mentioned

  15. NMR imaging studies of coal

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Z.R.; Zhang, P.Z.; Ding, G.L.; Li, L.Y.; Ye, C.H. [University of Science and Technology, Beijing (China). Dept. of Chemistry

    1996-06-01

    The permeation transportation and swelling behavior of solvents into coal are investigated by NMR imaging using pyridine-d{sub 5} and acetone-d{sub 6}. Images of coal swollen with deuterated solvents illuminate proton distributions of mobile phases within the coal macromolecular networks. More information about the chemical and physical structure of coal can be obtained using NMR imaging techniques.

  16. NMR in pulsed magnetic field

    KAUST Repository

    Abou-Hamad, Edy

    2011-09-01

    Nuclear magnetic resonance (NMR) experiments in pulsed magnetic fields up to 30.4 T focused on 1H and 93Nb nuclei are reported. Here we discuss the advantage and limitation of pulsed field NMR and why this technique is able to become a promising research tool. © 2011 Elsevier Inc. All Rights Reserved.

  17. Structural Biology: Practical NMR Applications

    CERN Document Server

    Teng, Quincy

    2005-01-01

    This textbook begins with an overview of NMR development and applications in biological systems. It describes recent developments in instrument hardware and methodology. Chapters highlight the scope and limitation of NMR methods. While detailed math and quantum mechanics dealing with NMR theory have been addressed in several well-known NMR volumes, chapter two of this volume illustrates the fundamental principles and concepts of NMR spectroscopy in a more descriptive manner. Topics such as instrument setup, data acquisition, and data processing using a variety of offline software are discussed. Chapters further discuss several routine stategies for preparing samples, especially for macromolecules and complexes. The target market for such a volume includes researchers in the field of biochemistry, chemistry, structural biology and biophysics.

  18. Fundamentals of Protein NMR Spectroscopy

    CERN Document Server

    Rule, Gordon S

    2006-01-01

    NMR spectroscopy has proven to be a powerful technique to study the structure and dynamics of biological macromolecules. Fundamentals of Protein NMR Spectroscopy is a comprehensive textbook that guides the reader from a basic understanding of the phenomenological properties of magnetic resonance to the application and interpretation of modern multi-dimensional NMR experiments on 15N/13C-labeled proteins. Beginning with elementary quantum mechanics, a set of practical rules is presented and used to describe many commonly employed multi-dimensional, multi-nuclear NMR pulse sequences. A modular analysis of NMR pulse sequence building blocks also provides a basis for understanding and developing novel pulse programs. This text not only covers topics from chemical shift assignment to protein structure refinement, as well as the analysis of protein dynamics and chemical kinetics, but also provides a practical guide to many aspects of modern spectrometer hardware, sample preparation, experimental set-up, and data pr...

  19. The possibility of recurrent selection to increase the oil content in soybeans using genetic male sterility and NMR spectroscopy; Possibilidade de selecao recorrente para aumento do teor de oleo em soja com a utilizacao da macho-esterilidade genetica e da espectroscopia de ressonancia nuclear magnetica

    Energy Technology Data Exchange (ETDEWEB)

    Miranda, M A.C. de; Teixeira, J P.F.; Mascarenhas, H A.A. [Instituto Agronomico de Campinas, SP (Brazil); Rettori, C [Universidade Estadual de Campinas, SP (Brazil). Inst. de Fisica

    1990-12-31

    The seed oil content of male sterile plants and their progenies was analysed by a NMR spectroscope to study the possibility of recurrent selection to improve the oil content. The results suggest the possibility of recurrent selection in the composite IAC-1 both in the field with male sterile plants or at the greenhouse when selection is based on average values of progenies. 30 refs., 3 figs., 3 tabs.

  20. Two dimensional solid state NMR

    International Nuclear Information System (INIS)

    Kentgens, A.P.M.

    1987-01-01

    This thesis illustrates, by discussing some existing and newly developed 2D solid state experiments, that two-dimensional NMR of solids is a useful and important extension of NMR techniques. Chapter 1 gives an overview of spin interactions and averaging techniques important in solid state NMR. As 2D NMR is already an established technique in solutions, only the basics of two dimensional NMR are presented in chapter 2, with an emphasis on the aspects important for solid spectra. The following chapters discuss the theoretical background and applications of specific 2D solid state experiments. An application of 2D-J resolved NMR, analogous to J-resolved spectroscopy in solutions, to natural rubber is given in chapter 3. In chapter 4 the anisotropic chemical shift is mapped out against the heteronuclear dipolar interaction to obtain information about the orientation of the shielding tensor in poly-(oxymethylene). Chapter 5 concentrates on the study of super-slow molecular motions in polymers using a variant of the 2D exchange experiment developed by us. Finally chapter 6 discusses a new experiment, 2D nutation NMR, which makes it possible to study the quadrupole interaction of half-integer spins. 230 refs.; 48 figs.; 8 tabs

  1. nmr spectroscopic study and dft calculations of giao nmr shieldings

    African Journals Online (AJOL)

    Preferred Customer

    3Department of Physics, Arts and Science Faculty, Dumlupinar University, Kütahya, ... 1H, 13C NMR chemical shifts and 1JCH coupling constants of .... then estimated using the corresponding TMS shieldings calculated in advance at the same.

  2. NMR-based milk metabolomics

    DEFF Research Database (Denmark)

    Sundekilde, Ulrik; Larsen, Lotte Bach; Bertram, Hanne Christine S.

    2013-01-01

    and processing capabilities of bovine milk is closely associated to milk composition. Metabolomics is ideal in the study of the low-molecular-weight compounds in milk, and this review focuses on the recent nuclear magnetic resonance (NMR)-based metabolomics trends in milk research, including applications linking...... compounds. Furthermore, metabolomics applications elucidating how the differential regulated genes affects milk composition are also reported. This review will highlight the recent advances in NMR-based metabolomics on milk, as well as give a brief summary of when NMR spectroscopy can be useful for gaining...

  3. Annual reports on NMR spectroscopy

    CERN Document Server

    Webb, Graham A; McCarthy, M J

    1995-01-01

    Over recent years, no other technique has grown to such importance as that of NMR spectroscopy. It is used in all branches of science where precise structural determination is required and where the nature of interactions and reactions in solution is being studied. Annual Reports on NMR Spectroscopy has established itself as a means for the specialist and non-specialist alike to become familiar with new applications of the technique in all branches of chemistry, including biochemistry, and pharmaceutics. This volume focuses on theoretical aspects of NMR nuclear shielding and on applications of

  4. Evaluation of the thermoluminescent detector answers of CaSO{sub 4}:Dy, LiF:Mg,Ti and micro LiF:Mg,Ti in photon clinical beams dosimetry using water simulator; Avaliacao da resposta de detectores termoluminescentes de CaSO4:Dy, LiF:Mg,Ti e microLiF:Mg,Ti na dosimetria de feixes clinicos de fotons utilizando simulador de agua

    Energy Technology Data Exchange (ETDEWEB)

    Matsushima, Luciana C.; Veneziani, Glauco R.; Campos, Leticia L., E-mail: lmatsushima@usp.b, E-mail: veneziani@ipen.b, E-mail: lcrodri@ipen.b [Instituto de Pesquisas Energeticas e Nucleares (GMR/IPEN/CNEN-SP), Sao Paulo, SP (Brazil). Gerencia de Metrologia das Radiacoes; Sakuraba, Roberto K.; Cruz, Jose C. da, E-mail: rsakuraba@einstein.b, E-mail: jccruz@einstein.b [Sociedade Beneficente Israelita Brasileira, Sao Paulo, SP (Brazil). Hospital Albert Einstein (HAE)

    2011-10-26

    This paper perform the comparative study of thermoluminescent answer of calcium sulfate dosemeter doped with dysprosium (DaSO{sub 4}:Dy) produced by the IPEN, Sao Paulo, with answer of lithium fluoride dosemeters doped with magnesium and titanium (LiF:Mg, Ti) in the dosimetry of clinical beams of photons (6 and 15 MV) by using water simulator object. Dose-answer curves were obtained for gamma radiation of cobalt-60 in the air and in conditions of electronic equilibrium (plate of PMMA), and clinical photons of CLINAC model 2100C accelerators of the two evaluated hospitals: Hospital das Clinicas of the Faculty of Medicine of Sao Paulo university and Hospital Albert Einstein. It was also evaluated the sensitivity and reproduction of the three dosemeters

  5. β-NMR sample optimization

    CERN Document Server

    Zakoucka, Eva

    2013-01-01

    During my summer student programme I was working on sample optimization for a new β-NMR project at the ISOLDE facility. The β-NMR technique is well-established in solid-state physics and just recently it is being introduced for applications in biochemistry and life sciences. The β-NMR collaboration will be applying for beam time to the INTC committee in September for three nuclei: Cu, Zn and Mg. Sample optimization for Mg was already performed last year during the summer student programme. Therefore sample optimization for Cu and Zn had to be completed as well for the project proposal. My part in the project was to perform thorough literature research on techniques studying Cu and Zn complexes in native conditions, search for relevant binding candidates for Cu and Zn applicable for ß-NMR and eventually evaluate selected binding candidates using UV-VIS spectrometry.

  6. NMR Studies of Polymer Nanocomposites

    National Research Council Canada - National Science Library

    Greenbaum, Steve

    2001-01-01

    .... The primary tool is pulsed field gradient NMR. A static field gradient method was developed which makes possible variable pressure diffusion measurement, and the application to the important fuel cell membrane NAFION constitute the first results...

  7. Integrative NMR for biomolecular research

    International Nuclear Information System (INIS)

    Lee, Woonghee; Cornilescu, Gabriel; Dashti, Hesam; Eghbalnia, Hamid R.; Tonelli, Marco; Westler, William M.; Butcher, Samuel E.; Henzler-Wildman, Katherine A.; Markley, John L.

    2016-01-01

    NMR spectroscopy is a powerful technique for determining structural and functional features of biomolecules in physiological solution as well as for observing their intermolecular interactions in real-time. However, complex steps associated with its practice have made the approach daunting for non-specialists. We introduce an NMR platform that makes biomolecular NMR spectroscopy much more accessible by integrating tools, databases, web services, and video tutorials that can be launched by simple installation of NMRFAM software packages or using a cross-platform virtual machine that can be run on any standard laptop or desktop computer. The software package can be downloaded freely from the NMRFAM software download page ( http://pine.nmrfam.wisc.edu/download-packages.html http://pine.nmrfam.wisc.edu/download_packages.html ), and detailed instructions are available from the Integrative NMR Video Tutorial page ( http://pine.nmrfam.wisc.edu/integrative.html http://pine.nmrfam.wisc.edu/integrative.html ).

  8. Integrative NMR for biomolecular research

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Woonghee, E-mail: whlee@nmrfam.wisc.edu; Cornilescu, Gabriel; Dashti, Hesam; Eghbalnia, Hamid R.; Tonelli, Marco; Westler, William M.; Butcher, Samuel E.; Henzler-Wildman, Katherine A.; Markley, John L., E-mail: markley@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison and Biochemistry Department (United States)

    2016-04-15

    NMR spectroscopy is a powerful technique for determining structural and functional features of biomolecules in physiological solution as well as for observing their intermolecular interactions in real-time. However, complex steps associated with its practice have made the approach daunting for non-specialists. We introduce an NMR platform that makes biomolecular NMR spectroscopy much more accessible by integrating tools, databases, web services, and video tutorials that can be launched by simple installation of NMRFAM software packages or using a cross-platform virtual machine that can be run on any standard laptop or desktop computer. The software package can be downloaded freely from the NMRFAM software download page ( http://pine.nmrfam.wisc.edu/download-packages.html http://pine.nmrfam.wisc.edu/download{sub p}ackages.html ), and detailed instructions are available from the Integrative NMR Video Tutorial page ( http://pine.nmrfam.wisc.edu/integrative.html http://pine.nmrfam.wisc.edu/integrative.html ).

  9. Interpretations of NMR images

    International Nuclear Information System (INIS)

    Shi, J.Z.; McFarland, W.D.; Chen, S.S.; Sadhu, V.K.

    1986-01-01

    Two color display schemes are generally considered in medical images: pseudo-color and color composite. Psuedo-color technique maps the intensity means of a single monochrome image into a three dimensional color space, the gray level is thus replaced by the assigned color. Such a psuedo-color assignment is somewhat arbitrary but may be advantageous if the monochrome image is composed of simple intensity patterns. A good example of psuedo-color application is in nuclear medicine: The change of gray levels can be simply determined and the isocounts from two regions with different surroundings can be readily recognized. However, the use of psuedo-color in CT or MR imaging is controversial because it does not give additional information and may exaggerate insignificant gray scale differences. The color composite technique maps three parametric image data into a three dimensional color space, and thus three monochrome images are merged to form a single color image. The color composite technique increases the number of ways information can be displayed and provides both quantitative and qualitative data about the object or event represented. This paper describes the application of color composite in NMR images

  10. NMR characterization of thin films

    Science.gov (United States)

    Gerald II, Rex E.; Klingler, Robert J.; Rathke, Jerome W.; Diaz, Rocio; Vukovic, Lela

    2010-06-15

    A method, apparatus, and system for characterizing thin film materials. The method, apparatus, and system includes a container for receiving a starting material, applying a gravitational force, a magnetic force, and an electric force or combinations thereof to at least the starting material, forming a thin film material, sensing an NMR signal from the thin film material and analyzing the NMR signal to characterize the thin film of material.

  11. NMR imaging of cerebral infarction

    International Nuclear Information System (INIS)

    Takusagawa, Yoshihiko; Yamaoka, Naoki; Doi, Kazuaki; Okada, Keisei

    1987-01-01

    One hundred and five patients with cerebral infarction were studied by nuclear magnetic resonance (NMR) CT (resistive type of magnet with strength of 0.1 tesla) and X-ray CT. Pulse sequences used saturation recovery (Tr = 600 mSec), Inversion recovery (Tr = 500 mSec, Td = 300 mSec) and spin echo (Tr = 1500 mSec, Te = 40, 80, 120, 160 mSec). Fifteen cases were examined by NMR-CT within 24 hours from onset. Proton NMR imaging could not detect cerebral ischemia as early as 2 hours after onset, but except could detect the lesions in Se image the area of cerebral infarct 3 hours after onset. After 5 hours from onset image changes in SE were evident and corresponded to the area of cerebral infarct, but image changes in IR could not fully delineate the infarcted area. NMR images of 41 year-old woman with cerebral embolism by MCA trunck occlusion associated with mitral stenosis were presented, and NMR-CT was examined 10 hours, 9th and 43th days after episode of MCA occlusion. Sixty patents (64 times) with lacunar infarction were studied by NMR-CT and X-ray CT. The inversion recovery images were used mainly for detection of lesions and comparison with X-ray CT. In 160 lesions which were detected by NMR-CT or X-ray CT, could 156 lesions be detected by NMR-CT and 78 lesions by X-ray CT. Inversion recovery images were more useful for detection of lacunes than X-ray CT. Calculated T1 and T2 values prolonged with time course from onset. (author)

  12. Optical pumping and xenon NMR

    International Nuclear Information System (INIS)

    Raftery, M.D.

    1991-11-01

    Nuclear Magnetic Resonance (NMR) spectroscopy of xenon has become an important tool for investigating a wide variety of materials, especially those with high surface area. The sensitivity of its chemical shift to environment, and its chemical inertness and adsorption properties make xenon a particularly useful NMR probe. This work discusses the application of optical pumping to enhance the sensitivity of xenon NMR experiments, thereby allowing them to be used in the study of systems with lower surface area. A novel method of optically-pumping 129 Xe in low magnetic field below an NMR spectrometer and subsequent transfer of the gas to high magnetic field is described. NMR studies of the highly polarized gas adsorbed onto powdered samples with low to moderate surface areas are now possible. For instance, NMR studies of optically-pumped xenon adsorbed onto polyacrylic acid show that xenon has a large interaction with the surface. By modeling the low temperature data in terms of a sticking probability and the gas phase xenon-xenon interaction, the diffusion coefficient for xenon at the surface of the polymer is determined. The sensitivity enhancement afforded by optical pumping also allows the NMR observation of xenon thin films frozen onto the inner surfaces of different sample cells. The geometry of the thin films results in interesting line shapes that are due to the bulk magnetic susceptibility of xenon. Experiments are also described that combine optical pumping with optical detection for high sensitivity in low magnetic field to observe the quadrupoler evolution of 131 Xe spins at the surface of the pumping cells. In cells with macroscopic asymmetry, a residual quadrupolar interaction causes a splitting in the 131 Xe NMR frequencies in bare Pyrex glass cells and cells with added hydrogen

  13. NMR characterization of thin films

    Science.gov (United States)

    Gerald, II, Rex E.; Klingler, Robert J.; Rathke, Jerome W.; Diaz, Rocio; Vukovic, Lela

    2008-11-25

    A method, apparatus, and system for characterizing thin film materials. The method, apparatus, and system includes a container for receiving a starting material, applying a gravitational force, a magnetic force, and an electric force or combinations thereof to at least the starting material, forming a thin film material, sensing an NMR signal from the thin film material and analyzing the NMR signal to characterize the thin film of material.

  14. Caracterização dos constituintes poliméricos da Maytenus ilicifolia por relaxação nuclear de ¹H por RMN no estado sólido Characterization of Maytenus ilicifolia Samples by ¹H NMR relaxation in the solid state

    Directory of Open Access Journals (Sweden)

    Mônica S. de M. Preto

    2011-01-01

    Full Text Available A Maytenus ilicifolia, conhecida como espinheira-santa, é uma planta popular de uso diverso, como chá é empregada no combate a problemas de doenças gástricas e da diabetes, por exemplo. As plantas possuem em sua constituição polímeros naturais como polissacarídeos, politerpenoides, celulose e fibras. O estudo dos constituintes poliméricos nesse tipo de material tem importância fundamental tanto na identificação, ou seja, qualificação quanto na adulteração da planta. É sabido que podem ser encontrados diversos produtos rotulados como sendo originário da mesma planta, entretanto, muitas das vezes a origem da planta é similar, mas não a mesma, o que pode gerar algum desconforto ou não atividade biológica dos chás quando da ingestão destes. Na literatura não são encontrados muitos trabalhos que envolvam a caracterização comparativa dos constituintes poliméricos, como polissacarídeos e fibras presentes em amostras de origens distintas, para comprovação de adulteração destes produtos. Uma técnica que pode ser promissora para este tipo de estudo é a Ressonância Magnética Nuclear (RMN em estado sólido, já que permite analisar a amostra in natura não sendo um método destrutivo ou invasivo. Esta espectroscopia analisa amostras em campos magnéticos de diferentes potências ou forças. Neste trabalho é apresentado um estudo de caracterização dos constituintes poliméricos majoritários presentes na M. ilicifolia. Três amostras foram estudadas: uma amostra denominada controle e duas comerciais. O estudo envolveu a determinação dos tempos de relaxação spin-rede (T1 do ¹H utilizando a técnica de campo cíclico rápido (FFC, numa gama de frequências que variou de 100 kHz a 10 MHz. Assim, o principal objetivo deste trabalho foi estudar a possibilidade de utilização da RMN de baixo campo magnético na elaboração de um método expedito de análise que permita realizar a caracterização estrutural

  15. Medical applications of NMR imaging and NMR spectroscopy with stable isotopes. Summary

    Energy Technology Data Exchange (ETDEWEB)

    Matwiyoff, N.A.

    1983-01-01

    The current status of NMR imaging and NMR spectroscopy are summarized. For the most part examples from the March 1983 Puerto Rico symposium are used to illustrate the utility of NMR in medicine. 18 refs., 5 figs.

  16. Medical applications of NMR imaging and NMR spectroscopy with stable isotopes. Summary

    International Nuclear Information System (INIS)

    Matwiyoff, N.A.

    1983-01-01

    The current status of NMR imaging and NMR spectroscopy are summarized. For the most part examples from the March 1983 Puerto Rico symposium are used to illustrate the utility of NMR in medicine. 18 refs., 5 figs

  17. UTOPIA NMR: activating unexploited magnetization using interleaved low-gamma detection

    Energy Technology Data Exchange (ETDEWEB)

    Viegas, Aldino; Viennet, Thibault [Heinrich-Heine-University, Institute of Physical Biology (Germany); Yu, Tsyr-Yan [Academia Sinica, Institute of Atomic and Molecular Sciences (China); Schumann, Frank [Bruker BioSpin GmbH (Switzerland); Bermel, Wolfgang [Bruker BioSpin GmbH (Germany); Wagner, Gerhard [Harvard Medical School, Department of Biological Chemistry and Molecular Pharmacology (United States); Etzkorn, Manuel, E-mail: manuel.etzkorn@hhu.de [Heinrich-Heine-University, Institute of Physical Biology (Germany)

    2016-01-15

    A growing number of nuclear magnetic resonance (NMR) spectroscopic studies are impaired by the limited information content provided by the standard set of experiments conventionally recorded. This is particularly true for studies of challenging biological systems including large, unstructured, membrane-embedded and/or paramagnetic proteins. Here we introduce the concept of unified time-optimized interleaved acquisition NMR (UTOPIA-NMR) for the unified acquisition of standard high-γ (e.g. {sup 1}H) and low-γ (e.g. {sup 13}C) detected experiments using a single receiver. Our aim is to activate the high level of polarization and information content distributed on low-γ nuclei without disturbing conventional magnetization transfer pathways. We show that using UTOPIA-NMR we are able to recover nearly all of the normally non-used magnetization without disturbing the standard experiments. In other words, additional spectra, that can significantly increase the NMR insights, are obtained for free. While we anticipate a broad range of possible applications we demonstrate for the soluble protein Bcl-x{sub L} (ca. 21 kDa) and for OmpX in nanodiscs (ca. 160 kDa) that UTOPIA-NMR is particularly useful for challenging protein systems including perdeuterated (membrane) proteins.

  18. UTOPIA NMR: activating unexploited magnetization using interleaved low-gamma detection

    International Nuclear Information System (INIS)

    Viegas, Aldino; Viennet, Thibault; Yu, Tsyr-Yan; Schumann, Frank; Bermel, Wolfgang; Wagner, Gerhard; Etzkorn, Manuel

    2016-01-01

    A growing number of nuclear magnetic resonance (NMR) spectroscopic studies are impaired by the limited information content provided by the standard set of experiments conventionally recorded. This is particularly true for studies of challenging biological systems including large, unstructured, membrane-embedded and/or paramagnetic proteins. Here we introduce the concept of unified time-optimized interleaved acquisition NMR (UTOPIA-NMR) for the unified acquisition of standard high-γ (e.g. 1 H) and low-γ (e.g. 13 C) detected experiments using a single receiver. Our aim is to activate the high level of polarization and information content distributed on low-γ nuclei without disturbing conventional magnetization transfer pathways. We show that using UTOPIA-NMR we are able to recover nearly all of the normally non-used magnetization without disturbing the standard experiments. In other words, additional spectra, that can significantly increase the NMR insights, are obtained for free. While we anticipate a broad range of possible applications we demonstrate for the soluble protein Bcl-x L (ca. 21 kDa) and for OmpX in nanodiscs (ca. 160 kDa) that UTOPIA-NMR is particularly useful for challenging protein systems including perdeuterated (membrane) proteins

  19. UTOPIA NMR: activating unexploited magnetization using interleaved low-gamma detection.

    Science.gov (United States)

    Viegas, Aldino; Viennet, Thibault; Yu, Tsyr-Yan; Schumann, Frank; Bermel, Wolfgang; Wagner, Gerhard; Etzkorn, Manuel

    2016-01-01

    A growing number of nuclear magnetic resonance (NMR) spectroscopic studies are impaired by the limited information content provided by the standard set of experiments conventionally recorded. This is particularly true for studies of challenging biological systems including large, unstructured, membrane-embedded and/or paramagnetic proteins. Here we introduce the concept of unified time-optimized interleaved acquisition NMR (UTOPIA-NMR) for the unified acquisition of standard high-γ (e.g. (1)H) and low-γ (e.g. (13)C) detected experiments using a single receiver. Our aim is to activate the high level of polarization and information content distributed on low-γ nuclei without disturbing conventional magnetization transfer pathways. We show that using UTOPIA-NMR we are able to recover nearly all of the normally non-used magnetization without disturbing the standard experiments. In other words, additional spectra, that can significantly increase the NMR insights, are obtained for free. While we anticipate a broad range of possible applications we demonstrate for the soluble protein Bcl-xL (ca. 21 kDa) and for OmpX in nanodiscs (ca. 160 kDa) that UTOPIA-NMR is particularly useful for challenging protein systems including perdeuterated (membrane) proteins.

  20. Carbon-13 NMR of flavinoids

    International Nuclear Information System (INIS)

    Agrawal, P.K.

    1989-01-01

    The present book has been written with the objective of introducing the organic chemists with the conceptual and experimental basis required for interpretation of 13 C NMR spectra of a flavonoid and to a discussion of general usefulness of the technique in solving flavonoid structural problem. After a brief general introduction to the essential aspects of flavonoids and 13 C NMR spectroscopy, considerable emphasis has been placed in chapter 2 on the various experimental methods and the interpretation of spectral details which enable individual resonance lines to be associated with the appropriate carbons in a molecule. The whole bulk of the literature, published on 13 C NMR of flavonoids in the major journals upto 1986 alongwith some recent references of 1987 has been classified in several categories such as: flavonoids, isflavonoids, other flavonoids, flavonoid glycosides, chalconoids and flavanoids. Each category constitutes a chapter. Finally the last chapter is devoted largely to a discussion for the differentiation of various categories and subcategories of flavonoids and for the establishment of aromatic substitution pattern in these compounds. It should be emphasized that the book is a data book and only concerned with the actual analysis of 13 C NMR spectra, thus a reasonable familiarity with basic instrumentation of 13 C NMR and general pattern of nuclear chemical shifts has been assumed. (author). refs.; figs.; tabs

  1. NMR investigation of coal extracts

    Energy Technology Data Exchange (ETDEWEB)

    Lang, I; Sebor, G [Ceskoslovenska Akademie Ved, Prague. Hornicky Ustav; Sebor, G Jr; Hajek, M; Mostecky, J [Vysoka Skola Chemicko-Technologicka, Prague (Czechoslovakia)

    1978-07-01

    Proton NMR spectroscopy was used for the evaluation of 10% coal extract solutions in deuterated pyridine. Four types of Czechoslovak coal were analyzed. Agreement was found between the aromaticity of coal extracts calculated from /sup 1/H NMR data using Brown's method and Ladner's and Williams' method and the characterization of an average molecule of the coal extract by the number of non-bridge carbon atoms of aromatic rings, by the overall number of aromatic ring carbon atoms and the number of aromatic rings, determined by the Williams and Ferris methods. The methods for calculating carbon distribution from /sup 1/H NMR data, however, contain some constants theoretically estimated or experimentally found using the method which still remain to be verified.

  2. Evaluation of the crude oil viscosity variation in function of the demulsifiers addition; Avaliacao da variacao da viscosidade de oleo cru em funcao da adicao de desemulsificante

    Energy Technology Data Exchange (ETDEWEB)

    Lopes, Jansen M.; Lucas, Elisabete F. [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Macromoleculas]. E-mail: elucas@ima.ufrj.br; Neves, Guilherme B.M. [COMAB Especialidades Quimicas Ltda., Rio de Janeiro, RJ (Brazil)]. E-mail: tecnico@comabrio.com

    2003-07-01

    One way of improving well production is the addition of demulsifier already in the gas lift. This is due to the apparent viscosity of water-in-oil emulsions being higher than apparent viscosity of crude oil, which in turn is higher than the apparent viscosity of an water-in-oil dual phase admixture and is also higher than the apparent viscosity of an oil-in-water emulsion. However, there are some situations where, in order to obtain separate flows of oil and water phases, demulsifier should be added in specific amounts in order to promote the desired phase separation. In heavy oils water and oil phase separation may be hard to obtain, however, the right demulsifier amount may imply in a considerable decrease in petroleum viscosity even without the appearance of two phases, making the flow easier. This work has evaluated the viscosity of a heavy crude having API degree 14 and BSW 52%, as a function of the addition of different amounts of DEMTROL BR 67, manufactured by Dow Quimica/Comab, Brazil, as demulsifier. (author)

  3. Facilitated assignment of large protein NMR signals with covariance sequential spectra using spectral derivatives.

    Science.gov (United States)

    Harden, Bradley J; Nichols, Scott R; Frueh, Dominique P

    2014-09-24

    Nuclear magnetic resonance (NMR) studies of larger proteins are hampered by difficulties in assigning NMR resonances. Human intervention is typically required to identify NMR signals in 3D spectra, and subsequent procedures depend on the accuracy of this so-called peak picking. We present a method that provides sequential connectivities through correlation maps constructed with covariance NMR, bypassing the need for preliminary peak picking. We introduce two novel techniques to minimize false correlations and merge the information from all original 3D spectra. First, we take spectral derivatives prior to performing covariance to emphasize coincident peak maxima. Second, we multiply covariance maps calculated with different 3D spectra to destroy erroneous sequential correlations. The maps are easy to use and can readily be generated from conventional triple-resonance experiments. Advantages of the method are demonstrated on a 37 kDa nonribosomal peptide synthetase domain subject to spectral overlap.

  4. Two-dimensional NMR spectrometry

    International Nuclear Information System (INIS)

    Farrar, T.C.

    1987-01-01

    This article is the second in a two-part series. In part one (ANALYTICAL CHEMISTRY, May 15) the authors discussed one-dimensional nuclear magnetic resonance (NMR) spectra and some relatively advanced nuclear spin gymnastics experiments that provide a capability for selective sensitivity enhancements. In this article and overview and some applications of two-dimensional NMR experiments are presented. These powerful experiments are important complements to the one-dimensional experiments. As in the more sophisticated one-dimensional experiments, the two-dimensional experiments involve three distinct time periods: a preparation period, t 0 ; an evolution period, t 1 ; and a detection period, t 2

  5. Solid state NMR of materials

    Energy Technology Data Exchange (ETDEWEB)

    Taylor, Sharon A; Ferguson, David B; Haw, James F [Texas A and M Univ., College Station, TX (United States). Dept. of Chemistry

    1994-12-31

    In situ NMR experiments are studied, including probe of several structures such as the structures of the organic adsorbates, Broensted acid sites, other nuclei associated with active sites, and other framework sites. The authors report that in the absence of high concentrations of paramagnetic sites or metal particles, high resolution MAS spectra are relatively easy to obtain and interpret. It is also concluded that NMR can measure spatial distributions and rates of diffusion; and are able to characterize equilibrium structures and the frequencies and amplitudes of molecular motion

  6. Push-through Direction Injectin NMR Automation

    Science.gov (United States)

    Nuclear magnetic resonance (NMR) and mass spectrometry (MS) are the two major spectroscopic techniques successfully used in metabolomics studies. The non-invasive, quantitative and reproducible characteristics make NMR spectroscopy an excellent technique for detection of endogeno...

  7. Fourier transform n.m.r. spectroscopy

    International Nuclear Information System (INIS)

    Shaw, D.

    1976-01-01

    This book is orientated to techniques rather than applications. The basic theory of n.m.r. is dealt with in a unified approach to the Fourier theory. The middle section of the book concentrates on the practical aspects of Fourier n.m.r., both instrumental and experimental. The final chapters briefly cover general application of n.m.r., but concentrate strongly on those areas where Fourier n.m.r. can give information which is not available by conventional techniques

  8. NMR investigations of molecular dynamics

    Science.gov (United States)

    Palmer, Arthur

    2011-03-01

    NMR spectroscopy is a powerful experimental approach for characterizing protein conformational dynamics on multiple time scales. The insights obtained from NMR studies are complemented and by molecular dynamics (MD) simulations, which provide full atomistic details of protein dynamics. Homologous mesophilic (E. coli) and thermophilic (T. thermophilus) ribonuclease H (RNase H) enzymes serve to illustrate how changes in protein sequence and structure that affect conformational dynamic processes can be monitored and characterized by joint analysis of NMR spectroscopy and MD simulations. A Gly residue inserted within a putative hinge between helices B and C is conserved among thermophilic RNases H, but absent in mesophilic RNases H. Experimental spin relaxation measurements show that the dynamic properties of T. thermophilus RNase H are recapitulated in E. coli RNase H by insertion of a Gly residue between helices B and C. Additional specific intramolecular interactions that modulate backbone and sidechain dynamical properties of the Gly-rich loop and of the conserved Trp residue flanking the Gly insertion site have been identified using MD simulations and subsequently confirmed by NMR spin relaxation measurements. These results emphasize the importance of hydrogen bonds and local steric interactions in restricting conformational fluctuations, and the absence of such interactions in allowing conformational adaptation to substrate binding.

  9. PSYCHE Pure Shift NMR Spectroscopy.

    Science.gov (United States)

    Foroozandeh, Mohammadali; Morris, Gareth; Nilsson, Mathias

    2018-03-13

    Broadband homodecoupling techniques in NMR, also known as "pure shift" methods, aim to enhance spectral resolution by suppressing the effects of homonuclear coupling interactions to turn multiplet signals into singlets. Such techniques typically work by selecting a subset of "active" nuclear spins to observe, and selectively inverting the remaining, "passive", spins to reverse the effects of coupling. Pure Shift Yielded by Chirp Excitation (PSYCHE) is one such method; it is relatively recent, but has already been successfully implemented in a range of different NMR experiments. Paradoxically, PSYCHE is one of the trickiest of pure shift NMR techniques to understand but one of the easiest to use. Here we offer some insights into theoretical and practical aspects of the method, and into the effects and importance of the experimental parameters. Some recent improvements that enhance the spectral purity of PSYCHE spectra will be presented, and some experimental frameworks including examples in 1D and 2D NMR spectroscopy, for the implementation of PSYCHE will be introduced. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Homogeneity characterization of ethylene-co-vinyl acetate copolymer (EVA) and hydrophobic silica nanocomposite by low field NMR; Caracterizacao da homogeneidade de nanocomposito do copolimero etileno acetato de vinila (EVA) e silica hidrofobica atraves de ressonancia magnetica nuclear de baixo campo

    Energy Technology Data Exchange (ETDEWEB)

    Stael, Giovanni Chaves [Observatorio Nacional, Rio de Janeiro, RJ (Brazil). Dept. de Geofisica (DGE); Tavares, Maria I.B. [Universidade Federal do Rio de Janeiro, RJ (Brazil). Inst. de Macromoleculas

    2005-07-01

    This project proposes the characterization of a polymeric matrix composite material using nanometric scale hydrophobic silica as charge element, with the ethylene-vinyl acetate (EVA), by using the spin-lattice relaxation time measurement applying the low field NMR.

  11. NMR studies of echinomycin bisintercalation complexes with d(A1-C2-G3-T4) and d(T1-C2-G3-A4) duplexes in aqueous solution: sequence-dependent formation of Hoogsteen A1 x T4 and Watson-Crick T1 x A4 base pairs flanking the bisintercalation site

    International Nuclear Information System (INIS)

    Gao, X.; Patel, D.J.

    1988-01-01

    The authors report on two-dimensional proton NMR studies of echinomycin complexes with the self-complementary d(A1-C2-G3-Tr) and d(T1-C2-G3-A4) duplexes in aqueous solution. The exchangeable and nonexchangeable antibiotic and nucleic acid protons in the 1 echinomycin per tetranucleotide duplex complexes have been assigned from analyses of scalar coupling and distance connectivities in two-dimensional data sets records in H 2 O and D 2 O solution. An analysis of the intermolecular NOE patterns for both complexes combined with large upfield imino proton and large downfield phosphorus complexation chemical shift changes demonstrates that the two quinoxaline chromophores of echinomycin bisintercalate into the minor groove surrounding the dC-dG step of each tetranucleotide duplex. Further, the quinoxaline rings selectively stack between A1 and C2 bases in the d(ACGT) complex and between T1 and C2 bases in the d(TCGA) complex. The intermolecular NOE patterns and the base and sugar proton chemical shifts for residues C2 and G3 are virtually identical for the d(ACGT) and d(TCGA) complexes. A large set of intermolecular contacts established from nuclear Overhauser effects (NOEs) between antibiotic and nucleic acid protons in the echinomycin-tetranucleotide complexes in solution are consistent with corresponding contacts reported for echinomycin-oligonucleotide complexes in the crystalline state. The authors demonstrate that the G x G base pairs adopt Watson-Crick pairing in both d(ACGT) and d(TCGA) complexes in solution. By contrast, the A1 x T4 base pairs adopt Hoogsteen pairing for the echinomycin-d(A1-C2-G3-Tr) complex while the T1 x A4 base pairs adopt Watson-Crick pairing for the echinomycin-d(T1-C2-G3-A4) complex in aqueous solution. These results emphasize the role of sequence in discriminating between Watson-Crick and Hoogsteen pairs at base pairs flanking the echinomycin bisintercalation site in solution

  12. High resolution NMR theory and chemical applications

    CERN Document Server

    Becker, Edwin D

    1999-01-01

    High Resolution NMR provides a broad treatment of the principles and theory of nuclear magnetic resonance (NMR) as it is used in the chemical sciences. It is written at an "intermediate" level, with mathematics used to augment, rather than replace, clear verbal descriptions of the phenomena. The book is intended to allow a graduate student, advanced undergraduate, or researcher to understand NMR at a fundamental level, and to see illustrations of the applications of NMR to the determination of the structure of small organic molecules and macromolecules, including proteins. Emphasis is on the study of NMR in liquids, but the treatment also includes high resolution NMR in the solid state and the principles of NMR imaging and localized spectroscopy. Careful attention is given to developing and interrelating four approaches - steady state energy levels, the rotating vector picture, the density matrix, and the product operator formalism. The presentation is based on the assumption that the reader has an acquaintan...

  13. DNA nanotubes for NMR structure determination of membrane proteins.

    Science.gov (United States)

    Bellot, Gaëtan; McClintock, Mark A; Chou, James J; Shih, William M

    2013-04-01

    Finding a way to determine the structures of integral membrane proteins using solution nuclear magnetic resonance (NMR) spectroscopy has proved to be challenging. A residual-dipolar-coupling-based refinement approach can be used to resolve the structure of membrane proteins up to 40 kDa in size, but to do this you need a weak-alignment medium that is detergent-resistant and it has thus far been difficult to obtain such a medium suitable for weak alignment of membrane proteins. We describe here a protocol for robust, large-scale synthesis of detergent-resistant DNA nanotubes that can be assembled into dilute liquid crystals for application as weak-alignment media in solution NMR structure determination of membrane proteins in detergent micelles. The DNA nanotubes are heterodimers of 400-nm-long six-helix bundles, each self-assembled from a M13-based p7308 scaffold strand and >170 short oligonucleotide staple strands. Compatibility with proteins bearing considerable positive charge as well as modulation of molecular alignment, toward collection of linearly independent restraints, can be introduced by reducing the negative charge of DNA nanotubes using counter ions and small DNA-binding molecules. This detergent-resistant liquid-crystal medium offers a number of properties conducive for membrane protein alignment, including high-yield production, thermal stability, buffer compatibility and structural programmability. Production of sufficient nanotubes for four or five NMR experiments can be completed in 1 week by a single individual.

  14. Evaluation of the energetic equivalence of goat manure biogas; Avaliacao da equivalencia energetica do biogas de esterco de caprinos

    Energy Technology Data Exchange (ETDEWEB)

    Canafistula, Francisco Jose Firmino; Carvalho, Paulo Cesar Marques de [Universidade Federal do Ceara (UFC), Fortaleza, CE (Brazil). Dept. de Engenharia Eletrica], e-mails: firmino@ufc.br, carvalho@dee.ufc.br

    2008-07-01

    The present paper shows the results of a research about a new production system model based on goats; part of the animals manure is used for biogas production. The biogas is used as fuel for water pumping for the irrigation of the animals pasture. For the viability of the project, a photovoltaic powered electrified fence was used. Additional to the positive results of sustainability, innovative solutions were developed for sizing, optimization and costs reduction by the use of digesters in small rural communities of the semi-arid of the Brazilian Northeast Region. (author)

  15. Evaluation of the absorbed dose in odontological computerized tomography; Avaliacao da dose absorvida em tomografia computadorizada odontologica

    Energy Technology Data Exchange (ETDEWEB)

    Legnani, Adriano; Schelin, Hugo R.; Rocha, Anna Silvia P.S. da, E-mail: schelin@utfpr.edu.b, E-mail: anna@utfpr.edu.b [Universidade Tecnologica Federal do Parana (UTFPR), Curitiba, PR (Brazil); Khoury, Helen J., E-mail: khoury@ufpe.b [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil)

    2011-10-26

    This paper evaluated the absorbed dose at the surface entry known as 'cone beam computed tomography' (CBCT) in odontological computerized tomography. Examination were simulated with CBCT for measurements of dose. A phantom were filled with water, becoming scatter object of radiation. Thermoluminescent dosemeters were positioned on points correspondent to eyes and salivary glands

  16. Evaluation of the absorbed dose in odontological computerized tomography; Avaliacao da dose absorvida em tomografia computadorizada odontologica

    Energy Technology Data Exchange (ETDEWEB)

    Legnani, Adriano; Schelin, Hugo R; Rocha, Anna Silvia P.S. da, E-mail: schelin@utfpr.edu.b, E-mail: anna@utfpr.edu.b [Universidade Tecnologica Federal do Parana (UTFPR), Curitiba, PR (Brazil); Khoury, Helen J., E-mail: khoury@ufpe.b [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil)

    2011-10-26

    This paper evaluated the absorbed dose at the surface entry known as 'cone beam computed tomography' (CBCT) in odontological computerized tomography. Examination were simulated with CBCT for measurements of dose. A phantom were filled with water, becoming scatter object of radiation. Thermoluminescent dosemeters were positioned on points correspondent to eyes and salivary glands

  17. Evaluation of elemental composition of clays from Campos Gerais (MG); Avaliacao da composicao elementar de argilas de Campos Gerais (MG)

    Energy Technology Data Exchange (ETDEWEB)

    Martins, Joao P.M.; Maduar, Marcelo F.; Silva, Paulo S.C da, E-mail: jpmm0697@hotmail.com [Instituto de Pesquisas Energeticas e nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)

    2013-07-01

    There are numerous applications given to clays including oil and water adsorbent, ceramic, whitening of beverages, porcelain, waste treatment, organic carrier molecules in cosmetics and pharmaceuticals, support for catalysts. In the pharmaceutical industry, the clays are used as excipients, diluents, desiccants, emulsifiers, to mask undesirable flavors, isotonic agent such as charger and delivery of active substances. These characteristics have contributed to the expansion of the search for applications of clay minerals in the cosmetic industry. The aim of this study was to determine the elemental composition of clays from Campos Gerais, Minas Gerais, with a view to their applicability in the production of cosmetics. The elements As, Ba, Br, Ce, Cl, Co, Cr, Cs, Eu, Fe, Hf, K, La, Lu, Na, Nd, Rb, Sb, Sc, Sm, Ta, Tb, Th,U, Yb and Zn were determined by neutron activation analysis and radionuclide activity concentration of {sup 226}Ra, {sup 228} Ra, {sup 210}Pb and {sup 40}K were determined by gamma spectrometry. It was verified that the activity concentration of radionuclides was in the same concentration as the global average, indicating that these samples do not present a risk of increased radiation exposure. The concentration of most elements determined is less than or equal to the overall mean concentrations, indicated by the values of Continental Upper Crust. (author)

  18. Evaluation of welding by MIG in martensitic stainless steel; Avaliacao da soldagem pelo processo MIG em aco inoxidavel martensitico

    Energy Technology Data Exchange (ETDEWEB)

    Fernandes, M.A. [Universidade Estadual de Campinas (UNICAMP), SP (Brazil); Mariano, N.A.; Marinho, D.H.C. Marinho, E-mail: neideaparecidamariano@gmail.co [Universidade Federal de Alfenas (UNIFAL), Pocos de Caldas, MG (Brazil)

    2010-07-01

    This work evaluated structure's characterization and mechanical properties after the welding process of the stainless steel CA6NM. The employed welding process was the metal active gas with tubular wire. The control of the thermal cycle in the welding process has fundamental importance regarding the properties of the welded joint, particularly in the thermally affected zone. The mechanical properties were appraised through impact resistance tests and the hardness and microstructure through metallographic characterization and Ray-X diffraction. The parameters and the process of welding used promoted the hardness and toughness appropriate to the applications of the steel. Welding energy's control becomes an essential factor that can affect the temperature of carbide precipitation and the nucleation of the retained austenite in the in the region of the in the thermally affected zone. (author)

  19. Evaluation of kerma rate in radioactive waste disposal; Avaliacao da taxa de kerma em deposito de rejeitos radioativos

    Energy Technology Data Exchange (ETDEWEB)

    Rosa, Rodolfo O.; Silva, Joao C.P.; Santos, Joao R. dos, E-mail: oliveira@ien.gov.br, E-mail: jcarlos@ien.gov.br, E-mail: regis@ien.gov.br [Instituto de Engenharia Nuclear (IEN/CNEN-RJ), Rio de Janeiro, RJ (Brazil)

    2014-07-01

    This study aims to assess the progression of kerma rate levels in the air due to the increase of collection, storing and storage of radioactive waste in the new building (after expansion) of the radioactive waste disposal (RWD) of the Instituto de Engenharia Nuclear (IEN/CNEN-RJ), Brazil. This review is carried out every six months at IEN with thermoluminescent dosimeter lithium fluoride LiF: Mg, Cu, P (TLD-100H). Here are the average values of kerma rate for the period 2008- 2012. In this context, the methodology used for selection and choices of detectors used in dosimeters is presented. The detectors were chosen through homogeneity criteria of the pack, standardization factor and coefficient of variation (CV%). The monitoring points and the exposure time of the detectors are chosen considering various factors, including the rate of occupation and indoor and outdoor positions to RWD. These evaluations showed that the contribution of the new waste disposal in increasing kerma rate of IEN, has proved to be insignificant, that is, the presence of RWD does not contribute to increased environmental kerma rate in the region around this installation.

  20. Evaluation of radioiodinetherapy protocol for patients with Plummer disease; Avaliacao do protocolo da radioiodoterapia para pacientes com doenca de Plummer

    Energy Technology Data Exchange (ETDEWEB)

    Mendonca, Keyla Mary Cavalheiro; Antonio Filho, Joao; Brandao, Simone Cristina Soares, E-mail: keylamcm@yahoo.com.br, E-mail: jaf@ufpe.br, E-mail: simonecordis@yahoo.com.br [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil); Santos, Marcus Aurelio P. dos, E-mail: masantos@cnen.gov.br [Centro Regional de Ciencias Nucleares do Nordeste (CRCN-NE/CNEN-PE), Recife, PE (Brazil)

    2014-07-01

    The disease Plummer (DP) is generated by the thyroid cells that function autonomously, independent the rest of the organ parenchyma. The DP presents a prevalence of 1% to 9%, higher in regions with iodine deficiency, affecting six women for every man. The study was conducted at the Department of Nuclear Medicine of Universidade Federal de Pernambuco (UFPE) from {sup 99m}Tc data capture and mass existing in the thyroid records of 54 patients with PD who underwent radioiodine therapy with fixed activities 1110 megabecquerels (MBq) from 2004 to 2008. For capitation of {sup 99m}Tc from a group of 22 patients were used 5 ml syringes, measured by a Capintec CRC-7 model activimeter, having scintigraphy after 20 minutes and results in a region of interest. Mass evaluation was based on method of palpation of the thyroid, considering the mass standard. It is observed that 68.2% of patients received more activity than needed, 31.8% were less active, and none received activity in accordance with your needs. There was a statistically significant difference (p <0.05) between the fixed activities and activities computed for all patients, according to Chi-square test for independence with 21 degrees of freedom. The cure rate of a group of 32 patients was 75% after one year of follow-up. It is suggested that the RIT is preceded by an assessment of the maximum percentage of uptake and thyroid mass.

  1. Evaluation of the dispersion of oil refinery liquid effluent; Avaliacao da dispersao de efluente liquido de refinaria de petroleo

    Energy Technology Data Exchange (ETDEWEB)

    Mariano, Adriano Pinto; Silva, Ariovaldo Jose da; Oliveira, Valdenilson Jose Alves de; Angelis, Dejanira de Franceschi de [Universidade Estadual Paulista (UNESP), Rio Claro, SP (Brazil). Dept. de Bioquimica e Microbiologia. Inst. de Biociencias], e-mail: adrianomariano@yahoo.com.br

    2010-07-15

    In this paper, two techniques to evaluate the dispersion of the effluent of an oil refinery are presented. Thus, the dispersion plume was characterized by field measurements of electrical conductivity and by computational simulation (Cormix simulator). An oil refinery whose effluent is discharged on the Atibaia river (Paulinia/SP) is taken as study case. The behavior of the effluent was evaluated until 1000 m after the discharge. The results show that the measurement of electrical conductivity is a suitable technique to evaluate the dispersion of oil refinery wastewaters, since they have high conductivity and for this reason there is a strong contrast between the values of the wastewater and the ambient background. Furthermore, other water quality parameters had a dispersion behavior similar to that shown by the conductivity. The dispersion plume generated by the computational simulator showed high concordance with the field data. In this manner, computational simulation can be a useful tool to evaluate the dispersion of discharges considering hypothetical scenarios, as well as to design the discharge channel. (author)

  2. Cementing quality evaluation with ultrasonic logs in fiberglass casings; Avaliacao da qualidade do cimento em revestimentos de fibra de vidro

    Energy Technology Data Exchange (ETDEWEB)

    Campos, Wellington; Lazaro, Andre F. [PETROBRAS, Rio de Janeiro, RJ (Brazil)

    2008-07-01

    The sonic and ultrasonic profiles are used as the main tools in assessing the cementing quality between formation and casing in oil wells. This assessment is important, because, if there is a failure in the primary cementing, both the structural integrity and zone isolation will be compromised. The sonic profiles are based on the acoustic energy attenuation in casing, cement and formation, while the ultrasonic profiles are based on the resonance of the wave pulse within the media where they travel (casings, cement and formation). The attenuation and resonance are due to the difference in the way the wave travel within these media. The acoustic impedance is the quantification of this difference, determining the refraction and reflection between the environments, and wave attenuation as well. In steel casings, this difference is meaningful, allowing the captured signals (reflected pulses) to be interpreted as good adhesion between cement and casing, or a lack of adhesion at some interval. In fiber glass casings, the impedance contrast between glass and cement is small and not detectable with the CBL/VDL sensors. The CBL/VDL tools provide an inefficient assessment of the quality of the cementing. The ultrasonic profile does not have this problem, theoretically. The goal of this work is to demonstrate and recommend the ultrasonic tool as the main instrument to assess the cementation quality in fiber glass casings. (author)

  3. Evaluation of the ocular protection for low intensity therapeutic lasers; Avaliacao da protecao ocular para lasers terapeuticos em baixa intensidade

    Energy Technology Data Exchange (ETDEWEB)

    Cordon, Rosely

    2003-07-01

    The low intensity laser therapy (LILT) has been extensively used in medicine and dentistry presenting positive effects. However, the laser radiation can also cause adverse effects. Due to the ocular focalization property, in the wavelength from 400 to 1400 nm, the retina is more susceptible to damage by radiation than any other part of the human body. Then, the ocular protection is frequently emphasized. This protection must attenuate the radiation to a safe level. The International Electrotechnical Commission (IEC) standard IEC 60825-1 suggests safety requirements for medical laser equipment, including the ocular protection, based on maximum permissible exposure levels. The Brazilian legislation adopts a corresponding IEC standard, the NBR IEC 601.2.22, for safety requirements. The aim of this study was to analyze the adequacy of the ocular protectors furnished by four laser equipment manufacturers, commercially available in Brazil, commonly used for LILT. For this purpose, the laser equipment and the respective ocular protectors were characterized. The adequacy was verified according to the IEC standards. It was found, among other results, ocular protectors attenuating to safe levels the radiation emitted by the respective laser equipment, however, presenting inadequate visual transmission. Inefficient protection and protection indicated in cases where they were not necessary were also observed. (author)

  4. Evaluation of external exposure in a radioactive waste deposit; Avaliacao da exposicao externa em um deposito de rejeitos radioativos

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Sergio Quinet de; Pereira, Wagner de Souza; Py Junior, Delcy de Azevedo; Dores, Luis Augusto de Carvalho Bresser; Dantas, Marcelino Vicente de Almeida; Silva, Ana Claudia Antunes; Garcia Filho, Oswaldo, E-mail: wspereira@inb.gov.b, E-mail: sergioquinet@inb.gov.b, E-mail: delcy@inb.gov.b, E-mail: luisdores@inb.gov.b, E-mail: marcelino@inb.go.b, E-mail: anasilva@inb.gov.b, E-mail: ogarcia@inb.gov.b [Industrias Nucleares do Brasil (UTM/INB), Pocos de Caldas, MG (Brazil). Unidade de Tratamento de Minerio

    2011-10-26

    The ore treatment unit (OTU) of Industrias Nucleares do Brasil (INB), located at Caldas municipality - Minas Gerais, Brazil, posses a radioactive deposit, coming mainly from the chemical processing of monazite sands for obtention of 'rare earths'. The main components of these waste are the 'torta II (thorium rich residues) and the 'mesothorium' ({sup 228}Ra rich residues) - conditioned in steel drums (200 liters), plastic pumps (100 liters) or underground silos. These loaders are deposited in waste loading warehouses existent at the OTU and periodic evaluations of the external exposure rates (mR/h) are part of the 'Programa de Monitoracao Radiologica Ocupacional' of the unit. This paper presents a brief history of origins of this waste deposit and the material found there, and also the result of a routine monitoring of the external exposure rates

  5. Evaluation of integrity of radiation sources of nuclear gauges; Avaliacao da integridade de fontes radioativas de medidores nucleares

    Energy Technology Data Exchange (ETDEWEB)

    Torohate, Wiclif Francisco

    2016-11-01

    Nuclear equipment meters are mainly used in the industry in quality control and process control. The principle of operation consists in a shielded radioactive source together with a radiation detector such that the radiation interacts with the material to be analyzed before reaching the detector, providing real time data. Can be as their fixed and mobile mobility, the unique properties of ionizing radiation are used in three basic modes, transmission, backscatter or dispersion or induced (reactive). With the advancement and technological modernization in the world, the demand for nuclear gauges becomes increasingly larger. Currently in Brazil there are about 465 process control plants and 21 portable systems and Mozambique about 45 facilities using nuclear gauges. This font registration is done through a process called source inventory that allows also to know the category of the source, the danger or risk to human health that the source offers. The handling of this equipment requires personnel, certified, skilled and well trained in radiation protection area in accordance with the requirements of the various CNEN Rules. Due to the presence of radioactive source and because these devices are used by workers risk because there external radiation. In this context, we made the smear test in two fixed meters from the IRD industry laboratory, which determines the integrity of the source package, mandatory item in periodic integrity testing of the radiation source of this type of device. A set of procedures is made for its implementation as an evaluation of the radiological risk by radiological survey. It was intended to contribute to the learning handling and safe use of these meters. (author)

  6. External exposure assessment in dwelling built with phosphogypsum; Avaliacao da exposicao externa em residencia construida com fosfogesso

    Energy Technology Data Exchange (ETDEWEB)

    Villaverde, Freddy Lazo

    2008-07-01

    In this study it was evaluated the viability of the use of phosphogypsum plates as a building material in the dwelling construction. Thus, the effective dose due to external gamma exposure was assessed through the {sup 226}Ra, {sup 232}Th, {sup 210}Pb e {sup 40}K activity concentration in phosphogypsum plates. Samples of this material were analyzed by high resolution gamma spectrometry for their natural radionuclide activity concentration. The radium equivalent activity and extern ai and inter nai hazard indices were also calculated. The plates were made with phosphogypsum from fertilizer industries located in Cajati, Cubatao and Uberaba. The samples were identified according to phosphogypsum origin, Cajati (CA), Cubatao (CT) and Uberaba (UB). The activity concentrations results varied from 15.9 to 392 Bq kg{sup -1} for {sup 226}Ra, 26.1 to 253 Bq kg{sup -1} for {sup 232}Th, and 27.4 to 852 Bq kg{sup -1} for {sup 210}Pb. The results of {sup 40}K were lower than 81 Bq kg{sup -1}. The annual effective dose was obtained through the dosimetric model with reference standard room concept, the results were 0.02 mSv y{sup -1} for a house built with phosphogypsum from origin CA, 0.2 mSvy{sup -1} for CT phosphogypsum and 0.14 mSvy{sup -1} for UB phosphogypsum, everything the effective doses were below 1 mSvy{sup -1}, an annual effective dose limit for public exposure by International Commission on Radiological Protection. (author)

  7. PVT Degradation Studies: NMR Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Herman M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Kouzes, Richard T. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2017-06-06

    Under certain environmental conditions, polyvinyl toluene (PVT) plastic scintillator has been observed to undergo internal fogging. Nuclear magnetic resonance spectroscopy has been used to elucidate the state of water inside the PVT. The deuterium NMR results show that water absorbed by PVT under warm, humid conditions enters several distinct environments, and when the PVT is transferred from incubation to ambient temperature and humidity the water is lost on a time scale of a few hours from these samples. Most of the deuterium NMR peaks can be assigned to bulk liquid water, but almost 35% of the detected signal intensity is contained in a resonance that resembles spectra of water contained in nanometer-scale pores in mesoporous carbon.

  8. NMR imaging of human atherosclerosis

    International Nuclear Information System (INIS)

    Toussaint, J.F.

    1995-01-01

    Diagnosis and prognosis of atherosclerosis can no longer be evaluated with morphological parameters only. A description of atherosclerotic plaque composition is necessary to study the mechanisms of plaque rupture, which depends on collagenous cap and lipid core thicknesses. NMR, as a biochemical imaging technique, allows visualization of these components using T1 contrast (mobile lipids), T2 contrast (cap vs. core), spin density (calcifications), diffusion imaging, 1H and 13C spectroscopy. Today, these imaging sequences allow to study in vitro the effects of interventional techniques such as angioplasty or atherectomy. Clinical investigations begin, which will attempt to develop in vivo microscopy and test the ability of NMR to predict plaque rupture. (author). 13 refs., 7 figs

  9. High resolution NMR in zeolites

    Energy Technology Data Exchange (ETDEWEB)

    Diaz, Anix [INTEVEP, Filial de Petroleos de Venezuela, SA, Caracas (Venezuela). Dept. de Analisis y Evalucion

    1992-12-31

    In this work {sup 29} Si and {sup 27} Al NMR spectroscopy was used to study various types of zeolites. The corresponding spectra were used to measure the Si/Al ratios, to follow chemical modifications induced by acid and hydrothermal treatments, to determine non-equivalent crystallographic sites in highly dealuminated mordenites, and to detect modifications of faujasites due to the insertion of titanium atoms in the lattice. (author) 7 refs., 7 figs., 2 tabs.

  10. High resolution NMR in zeolites

    International Nuclear Information System (INIS)

    Diaz, Anix

    1991-01-01

    In this work 29 Si and 27 Al NMR spectroscopy was used to study various types of zeolites. The corresponding spectra were used to measure the Si/Al ratios, to follow chemical modifications induced by acid and hydrothermal treatments, to determine non-equivalent crystallographic sites in highly dealuminated mordenites, and to detect modifications of faujasites due to the insertion of titanium atoms in the lattice. (author)

  11. Advanced NMR technology for bioscience and biotechnology

    Energy Technology Data Exchange (ETDEWEB)

    Hammel, P.C.; Hernandez, G.; Trewhella, J.; Unkefer, C.J. [Los Alamos National Lab., NM (US); Boumenthal, D.K. [Univ. of Utah, Salt Lake City, UT (US); Kennedy, M.A. [Pacific Northwest National Lab., Richland, WA (US); Moore, G.J. [Wayne State Univ., Detroit, MI (US)

    1998-11-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). NMR plays critical roles in bioscience and biotechnology in both imaging and structure determination. NMR is limited, however, by the inherent low sensitivity of the NMR experiment and the demands for spectral resolution required to study biomolecules. The authors addressed both of these issues by working on the development of NMR force microscopy for molecular imaging, and high field NMR with isotope labeling to overcome limitations in the size of biomolecules that can be studied using NMR. A novel rf coil design for NMR force microscopy was developed that increases the limits of sensitivity in magnetic resonance detection for imaging, and the authors demonstrated sub-surface spatial imaging capabilities. The authors also made advances in the miniaturization of two critical NMR force microscope components. They completed high field NMR and isotope labeling studies of a muscle protein complex which is responsible for regulating muscle contraction and is too large for study using conventional NMR approaches.

  12. Solid-state NMR of inorganic semiconductors.

    Science.gov (United States)

    Yesinowski, James P

    2012-01-01

    Studies of inorganic semiconductors by solid-state NMR vary widely in terms of the nature of the samples investigated, the techniques employed to observe the NMR signal, and the types of information obtained. Compared with the NMR of diamagnetic non-semiconducting substances, important differences often result from the presence of electron or hole carriers that are the hallmark of semiconductors, and whose theoretical interpretation can be involved. This review aims to provide a broad perspective on the topic for the non-expert by providing: (1) a basic introduction to semiconductor physical concepts relevant to NMR, including common crystal structures and the various methods of making samples; (2) discussions of the NMR spin Hamiltonian, details of some of the NMR techniques and strategies used to make measurements and theoretically predict NMR parameters, and examples of how each of the terms in the Hamiltonian has provided useful information in bulk semiconductors; (3) a discussion of the additional considerations needed to interpret the NMR of nanoscale semiconductors, with selected examples. The area of semiconductor NMR is being revitalized by this interest in nanoscale semiconductors, the great improvements in NMR detection sensitivity and resolution that have occurred, and the current interest in optical pumping and spintronics-related studies. Promising directions for future research will be noted throughout.

  13. IDENTIFICAÇÃO DE PRODUTOS DA OXIDAÇÃO DE ÓLEOS COMESTÍVEIS ATRAVÉS DA ESPECTROSCOPIA DE RMN DE 1H / IDENTIFICATION OF OXIDATION PRODUCTS IN EDIBLE OIL BY MEANS OF 1H NMR SPECTROSCOPY

    Directory of Open Access Journals (Sweden)

    MARINA COLZATO

    2009-11-01

    Full Text Available A espectroscopia por ressonância magnética nuclear de 1H de alta resolução (RMN de 1H é uma ferramenta útil para monitorar os produtos de oxidação em óleos comestíveis. O método é rápido, relativamente simples e preciso, permitindo o acompanhamento e a caracterização da formação de produtos primários de oxidação, como os hidroperóxidos e os dienos conjugados. Neste trabalho, óleos de canola, azeite de oliva e de macadâmia foram objetos de oxidação acelerada por 30 dias e os produtos de oxidação avaliados por RMN de 1H. Os resultados indicaram uma maior estabilidade (resistência ao estresse térmico, para o óleo de oliva > macadâmia > canola, respectivamente.

  14. Teaching NMR spectra analysis with nmr.cheminfo.org.

    Science.gov (United States)

    Patiny, Luc; Bolaños, Alejandro; Castillo, Andrés M; Bernal, Andrés; Wist, Julien

    2018-06-01

    Teaching spectra analysis and structure elucidation requires students to get trained on real problems. This involves solving exercises of increasing complexity and when necessary using computational tools. Although desktop software packages exist for this purpose, nmr.cheminfo.org platform offers students an online alternative. It provides a set of exercises and tools to help solving them. Only a small number of exercises are currently available, but contributors are invited to submit new ones and suggest new types of problems. Copyright © 2018 John Wiley & Sons, Ltd.

  15. Dynamic pulsed-field-gradient NMR

    CERN Document Server

    Sørland, Geir Humborstad

    2014-01-01

    Dealing with the basics, theory and applications of dynamic pulsed-field-gradient NMR NMR (PFG NMR), this book describes the essential theory behind diffusion in heterogeneous media that can be combined with NMR measurements to extract important information of the system being investigated. This information could be the surface to volume ratio, droplet size distribution in emulsions, brine profiles, fat content in food stuff, permeability/connectivity in porous materials and medical applications currently being developed. Besides theory and applications it will provide the readers with background knowledge on the experimental set-ups, and most important, deal with the pitfalls that are numerously present in work with PFG-NMR. How to analyze the NMR data and some important basic knowledge on the hardware will be explained, too.

  16. An Inversion Recovery NMR Kinetics Experiment

    OpenAIRE

    Williams, Travis J.; Kershaw, Allan D.; Li, Vincent; Wu, Xinping

    2011-01-01

    A convenient laboratory experiment is described in which NMR magnetization transfer by inversion recovery is used to measure the kinetics and thermochemistry of amide bond rotation. The experiment utilizes Varian spectrometers with the VNMRJ 2.3 software, but can be easily adapted to any NMR platform. The procedures and sample data sets in this article will enable instructors to use inversion recovery as a laboratory activity in applied NMR classes and provide research students with a conveni...

  17. NMR in structure-based drug design.

    Science.gov (United States)

    Carneiro, Marta G; Ab, Eiso; Theisgen, Stephan; Siegal, Gregg

    2017-11-08

    NMR spectroscopy is a powerful technique that can provide valuable structural information for drug discovery endeavors. Here, we discuss the strengths (and limitations) of NMR applications to structure-based drug discovery, highlighting the different levels of resolution and throughput obtainable. Additionally, the emerging field of paramagnetic NMR in drug discovery and recent developments in approaches to speed up and automate protein-observed NMR data collection and analysis are discussed. © 2017 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

  18. NMR spectroscopy using liquid crystal solvents

    CERN Document Server

    Emsley, JW

    2013-01-01

    NMR Spectroscopy using Liquid Crystal Solvents covers the importance of using a liquid crystal solvent in NMR to derive nuclear dipolar spin-spin coupling constants. This book is composed of ten chapters, and begins with a brief description of the features and benefits of liquid crystal in NMR spectroscopic analysis. The succeeding chapters deal with the mode of operation of nuclear spin Hamiltonian for partially oriented molecules and the analysis of NMR spectra of partially oriented molecules, as well as the determination of rigid molecule structure. These topics are followed by discussions

  19. Solution NMR structure determination of proteins revisited

    International Nuclear Information System (INIS)

    Billeter, Martin; Wagner, Gerhard; Wuethrich, Kurt

    2008-01-01

    This 'Perspective' bears on the present state of protein structure determination by NMR in solution. The focus is on a comparison of the infrastructure available for NMR structure determination when compared to protein crystal structure determination by X-ray diffraction. The main conclusion emerges that the unique potential of NMR to generate high resolution data also on dynamics, interactions and conformational equilibria has contributed to a lack of standard procedures for structure determination which would be readily amenable to improved efficiency by automation. To spark renewed discussion on the topic of NMR structure determination of proteins, procedural steps with high potential for improvement are identified

  20. NMR studies of isotopically labeled RNA

    Energy Technology Data Exchange (ETDEWEB)

    Pardi, A. [Univ. of Colorado, Boulder, CO (United States)

    1994-12-01

    In summary, the ability to generate NMR quantities of {sup 15}N and {sup 13}C-labeled RNAs has led to the development of heteronuclear multi-dimensional NMR techniques for simplifying the resonance assignment and structure determination of RNAs. These methods for synthesizing isotopically labeled RNAs are only several years old, and thus there are still relatively few applications of heteronuclear multi-dimensional NMR techniques to RNA. However, given the critical role that RNAs play in cellular function, one can expect to see an increasing number of NMR structural studies of biologically active RNAs.

  1. Ligand-receptor Interactions by NMR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Novak. P.

    2008-04-01

    Full Text Available Today NMR spectroscopy is a method of choice for elucidation of interactions between biomolecules and the potential ligands. Knowledge on these interactions is an essential prerequisite for the rational drug design. The most important contribution of NMR to drug design a few years ago was the 3D structure determination of proteins. Besides delivering the 3D structures of the free proteins as a raw material for the modeling studies on ligand binding, NMR can directly yield valuable experimental data on the biologically important protein-ligand complexes. In addition to X-ray diffraction, NMR spectroscopy can provide information on the internal protein dynamics ordynamics of intermolecular interactions. Changes in NMR parameters allow us to detect ("SAR by NMR" and quantitatively determine binding affinities (titration, diffusion NMR experiments, etc. of potential ligands. Also, it is possible to determine the binding site and conformations of ligands, receptors and receptor-ligand complexes with the help of NMR methods such as tr-NOESY. Epitopes or functional groups responsible for binding of ligands to the receptor can be identified by employing STD or WaterLOGSY experiments. In this review are described some of the most frequent NMR methods for the characterization of the interactions between biomolecules and ligands, together with their advantages and disadvantages.

  2. NMR characterization of pituitary tumors

    International Nuclear Information System (INIS)

    Osbakken, M.; Gonzales, J.; Page, R.

    1984-01-01

    Twelve patients (5 male, 7 female, mean age 37.9 +- 20) with pituitary tumors were extensively evaluated with NMR imaging using a 1.5K gauss resistive magnet. Saturation recovery (SR), inversion recovery (IR) and spin echo (SE) pulse sequences were used for qualitative characterization of the lesions. T/sub 1/ calculations were also performed for brain and pituitary. Tumor histology and endocrine status were correlated with NMR data. All tumors were large with suprasellar extension (6 with prolactin secretion, 6 without). Pituitary T/sub 1/'s ranged from .2 to .64, the mean T/sub 1/ being longer than that of brain (Brain = .4 +- .04; Pit = .48 +- .14). 3 patients with histological evidence of homogeneous adenomas had long T/sub 1/'s (0.58 +- .05). 3 patients with evidence of recent or old hemorhage into the pituitary had much shorter T/sub 1/'s (0.29 +- .12). There was no relationship between prolactin secretion and T/sub 1/. Qualitative T/sub 1/ and T/sub 2/ information can be obtained by using a combination of SR, IR, and SE images. Using this method in the patients, homogeneous adenomas had similar T/sub 1/'s and longer T/sub 2/'s compared to the brain, while patients with bleeds had shorter T/sub 1/'s and T/sub 2/'s. Image T/sub 1/ characteristics correlated well with the calculated T/sub 1/ values. The range of T/sub 1/ (and potentially T/sub 2/) values which occur in apparently similar lesions are most likely due to anatomical and pathophysiological variations in these lesions. It may be ultimately possible to separate different types of pathological processes based on NMR image T/sub 1/ and T/sub 2/ characteristics after careful comparative studies of NMR and histological data are completed. The combination of calculated T/sub 1/ and T/sub 2/ with image T/sub 1/ and T/sub 2/ information may also be useful in further characterization of lesions

  3. Short recovery time NMR probe

    International Nuclear Information System (INIS)

    Ramia, M.E.; Martin, C.A.; Jeandrevin, S.

    2011-01-01

    A NMR probe for low frequency and short recovery time is presented in this work. The probe contains the tuning circuit, diode expanders and quarter wavelength networks to protect the receiver from both the amplifier noise and the coil ringing following the transmitter power pulse. It also possesses a coil damper which is activated by of non active components. The probe performance shows a recovery time of about of 15μs a sensitive Q factor reduction and an increase of the signal to noise ratio of about 68% during the reception at a work frequency of 2 MHz. (author)

  4. Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR

    NARCIS (Netherlands)

    Van Der Schot, Gijs; Bonvin, Alexandre M J J

    We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on

  5. 1H-NMR urinalysis

    International Nuclear Information System (INIS)

    Yamamoto, Hideaki; Yamaguchi, Shuichi

    1988-01-01

    In an effort to examine the usefulness of 1 H-nuclear magnetic resonance (NMR) urinalysis in the diagnosis of congenital metabolic disorders, 70 kinds of urinary metabolites were analysed in relation to the diagnosis of inborn errors of amino acid and organic acid disorders. Homogated decoupling (HMG) method failed to analyze six metabolites within the undetectable range. When non-decoupling method (NON), in which the materials are dissolved in dimethyl sulfoxide, was used, the identification of signals became possible. The combination of HMG and NON methods was, therefore, considered to identify all of the metabolites. When the urine samples, which were obtained from patients with hyperglycerolemia, hyperornithinemia, glutaric acidemia type II, or glycerol kinase deficiency, were analysed by using both HMG and NON methods, abnormally increased urinary metabolites were detected. 1 H-NMR urinalysis, if used in the combination of HMG and NON methods, may allow simultanenous screening of inborn errors of metabolism of amino acid and organic acid disorders. (Namekawa, K.)

  6. NMR metabolomics of ripened and developing oilseed rape (Brassica napus) and turnip rape (Brassica rapa).

    Science.gov (United States)

    Kortesniemi, Maaria; Vuorinen, Anssi L; Sinkkonen, Jari; Yang, Baoru; Rajala, Ari; Kallio, Heikki

    2015-04-01

    The oilseeds of the commercially important oilseed rape (Brassica napus) and turnip rape (Brassica rapa) were investigated with (1)H NMR metabolomics. The compositions of ripened (cultivated in field trials) and developing seeds (cultivated in controlled conditions) were compared in multivariate models using principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA), and orthogonal partial least squares discriminant analysis (OPLS-DA). Differences in the major lipids and the minor metabolites between the two species were found. A higher content of polyunsaturated fatty acids and sucrose were observed in turnip rape, while the overall oil content and sinapine levels were higher in oilseed rape. The genotype traits were negligible compared to the effect of the growing site and concomitant conditions on the oilseed metabolome. This study demonstrates the applicability of NMR-based analysis in determining the species, geographical origin, developmental stage, and quality of oilseed Brassicas. Copyright © 2014 Elsevier Ltd. All rights reserved.

  7. Evaluation of saffron (Crocus sativus L.) adulteration with plant adulterants by (1)H NMR metabolite fingerprinting.

    Science.gov (United States)

    Petrakis, Eleftherios A; Cagliani, Laura R; Polissiou, Moschos G; Consonni, Roberto

    2015-04-15

    In the present work, a preliminary study for the detection of adulterated saffron and the identification of the adulterant used by means of (1)H NMR and chemometrics is reported. Authentic Greek saffron and four typical plant-derived materials utilised as bulking agents in saffron, i.e., Crocus sativus stamens, safflower, turmeric, and gardenia were investigated. A two-step approach, relied on the application of both OPLS-DA and O2PLS-DA models to the (1)H NMR data, was adopted to perform authentication and prediction of authentic and adulterated saffron. Taking into account the deficiency of established methodologies to detect saffron adulteration with plant adulterants, the method developed resulted reliable in assessing the type of adulteration and could be viable for dealing with extensive saffron frauds at a minimum level of 20% (w/w). Copyright © 2014 Elsevier Ltd. All rights reserved.

  8. Early history of NMR at Los Alamos

    International Nuclear Information System (INIS)

    Jackson, J.A.

    1985-11-01

    Nuclear magnetic resonance (NMR) spectroscopy has developed into an important research tool in chemistry. More recently, NMR imaging and in vivo spectroscopy promise to produce a revolution in medicine and biochemistry. Early experiments at Los Alamos led to DOE programs involving stable isotopes of importance to biology and to medicine. These events are briefly recounted. 2 refs

  9. Characterization of natural bentonite by NMR

    International Nuclear Information System (INIS)

    Leite, Sidnei Q.M.; Dieguez, Lidia C.; Menezes, Sonia M.C.; San Gil, Rosane A.S.

    1993-01-01

    Solid state NMR as well as several other instrumental chemical analysis techniques were used in order to characterize two natural occurring bentonite. The methodology is described. The NMR spectra, together with the other used techniques suggest that the observed differences are due to iron inclusions in tetrahedral and octahedral sites

  10. Using Cloud Storage for NMR Data Distribution

    Science.gov (United States)

    Soulsby, David

    2012-01-01

    An approach using Google Groups as method for distributing student-acquired NMR data has been implemented. We describe how to configure NMR spectrometer software so that data is uploaded to a laboratory section specific Google Group, thereby removing bottlenecks associated with printing and processing at the spectrometer workstation. Outside of…

  11. Quartz Crystal Temperature Sensor for MAS NMR

    Science.gov (United States)

    Simon, Gerald

    1997-10-01

    Quartz crystal temperature sensors (QCTS) were tested for the first time as wireless thermometers in NMR MAS rotors utilizing the NMR RF technique itself for exiting and receiving electro-mechanical quartz resonances. This new tool in MAS NMR has a high sensitivity, linearity, and precision. When compared to the frequently used calibration of the variable temperature in the NMR system by a solid state NMR chemical shift thermometer (CST), such as lead nitrate, QCTS shows a number of advantages. It is an inert thermometer in close contact with solid samples operating parallel to the NMR experiment. QCTS can be manufactured for any frequency to be near a NMR frequency of interest (typically 1 to 2 MHz below or above). Due to the strong response of the crystal, signal detection is possible without changing the tuning of the MAS probe. The NMR signal is not influenced due to the relative sharp crystal resonance, restricted excitation by finite pulses, high probeQvalues, and commonly used audio filters. The quadratic dependence of the temperature increase on spinning speed is the same for the QCTS and for the CST lead nitrate and is discussed in terms of frictional heat in accordance with the literature about lead nitrate and with the results of a simple rotor speed jump experiment with differently radial located lead nitrate in the rotor.

  12. NMR studies of the structure of glasses

    International Nuclear Information System (INIS)

    Bray, P.J.; Gravina, S.J.; Stallworth, P.E.; Szu, S.P.; Jianhui Zhong

    1988-01-01

    Earlier continuous wave (CW) NMR studies of chemical bonding and structure in glasses are summarized. Examples are given of this use of the quadrupolar interaction and chemical shift to obtain structural information. New NMR data and analyses are presented for alkali borate and gallate glasses. Extensions to other elements (e.g. molybdenum, lanthanum) are suggested. 44 refs. (author)

  13. An Inversion Recovery NMR Kinetics Experiment

    Science.gov (United States)

    Williams, Travis J.; Kershaw, Allan D.; Li, Vincent; Wu, Xinping

    2011-01-01

    A convenient laboratory experiment is described in which NMR magnetization transfer by inversion recovery is used to measure the kinetics and thermochemistry of amide bond rotation. The experiment utilizes Varian spectrometers with the VNMRJ 2.3 software, but can be easily adapted to any NMR platform. The procedures and sample data sets in this…

  14. Selective sensitivity enhancement in FT-NMR

    International Nuclear Information System (INIS)

    Farrar, T.C.

    1987-01-01

    In this article the basic two-spin nuclear magnetic resonance (NMR) experiment and the new sensitivity enhancement experiments are reviewed. In part two of this two-part series an overview of two-dimensional NMR experiments will be presented. Part two will appear in the June 1 issue of Analytical Chemistry

  15. 2D NMR studies of biomolecules

    International Nuclear Information System (INIS)

    Lamerichs, R.M.J.N.

    1989-01-01

    The work described in this thesis comprises two related subjects. The first part describes methods to derive high-resolution structures of proteins in solution using two-dimensional (2-D) NMR. The second part describes 2-D NMR studies on the interaction between proteins and DNA. (author). 261 refs.; 52 figs.; 23 tabs

  16. Synthesis and NMR Elucidation of Novel Pentacycloundecane ...

    African Journals Online (AJOL)

    Herein we report the synthesis and NMR elucidation of five novel pentacycloundecane (PCU)-derived short peptides as potential HIV protease inhibitors. 1H and 13C spectral analysis show major overlapping of methine resonance of the PCU 'cage' thereby making it extremely difficult to assign the NMR signals. Attachment ...

  17. Development and applications of quantitative NMR spectroscopy

    International Nuclear Information System (INIS)

    Yamazaki, Taichi

    2016-01-01

    Recently, quantitative NMR spectroscopy has attracted attention as an analytical method which can easily secure traceability to SI unit system, and discussions about its accuracy and inaccuracy are also started. This paper focuses on the literatures on the advancement of quantitative NMR spectroscopy reported between 2009 and 2016, and introduces both NMR measurement conditions and actual analysis cases in quantitative NMR. The quantitative NMR spectroscopy using an internal reference method enables accurate quantitative analysis with a quick and versatile way in general, and it is possible to obtain the precision sufficiently applicable to the evaluation of pure substances and standard solutions. Since the external reference method can easily prevent contamination to samples and the collection of samples, there are many reported cases related to the quantitative analysis of biologically related samples and highly scarce natural products in which NMR spectra are complicated. In the precision of quantitative NMR spectroscopy, the internal reference method is superior. As the quantitative NMR spectroscopy widely spreads, discussions are also progressing on how to utilize this analytical method as the official methods in various countries around the world. In Japan, this method is listed in the Pharmacopoeia and Japanese Standard of Food Additives, and it is also used as the official method for purity evaluation. In the future, this method will be expected to spread as the general-purpose analysis method that can ensure traceability to SI unit system. (A.O.)

  18. NMR imaging of soft tissue tumors

    International Nuclear Information System (INIS)

    Laval-Jeantet, M.; Tobolsk, F.; Delepine, N.; Delepine, G.; Roger, B.; Cabanis, E.A.

    1986-01-01

    Preliminary findings on NMR imaging of 30 soft tissue tumors demonstrated the indispensable value of this examination (particularly when a surface antenna is used) for preoperative investigation and diagnosis of tumoral recurrence when compared with other radiologic techniques. The possible potential of NMR imaging for characterization of tissues, apart from lipoma or liposarcoma, cannot be evaluated at the present time [fr

  19. Carbon-13 NMR spectroscopy of biological systems

    CERN Document Server

    Beckmann, Nicolau

    1995-01-01

    This book is intended to provide an in-depth understanding of 13C NMR as a tool in biological research. 13C NMR has provided unique information concerning complex biological systems, from proteins and nucleic acids to animals and humans. The subjects addressed include multidimensional heteronuclear techniques for structural studies of molecules in the liquid and solid states, the investigation of interactions in model membranes, the elucidation of metabolic pathwaysin vitro and in vivo on animals, and noninvasive metabolic studies performed on humans. The book is a unique mix of NMR methods and biological applications which makes it a convenient reference for those interested in research in this interdisciplinary area of physics, chemistry, biology, and medicine.Key Features* An interdisciplinary text with emphasis on both 13C NMR methodology and the relevant biological and biomedical issues* State-of-the-art 13C NMR techniques are described; Whenever possible, their advantages over other approaches are empha...

  20. New strategy for stable-isotope-aided, multidimensional NMR spectroscopy of DNA oligomers

    Energy Technology Data Exchange (ETDEWEB)

    Ono, Okira; Tate, Shin-Ichi; Kainosho, Masatsune [Tokyo Metropolitan Univ., Tokyo (Japan)

    1994-12-01

    Nuclear Magnetic Resonance (NMR) is the most efficient method for determining the solution structures of biomolecules. By applying multidimensional heteronuclear NMR techniques to {sup 13}C/{sup 15}N-labeled proteins, we can determine the solution structures of proteins with molecular mass of 20 to 30kDa at an accuracy similar to that of x-ray crystallography. Improvements in NMR instrumentation and techniques as well as the development of protein engineering methods for labeling proteins have rapidly advanced multidimensional heteronuclear NMR of proteins. In contrast, multidimensional heteronuclear NMR studies of nucleic acids is less advanced because there were no efficient methods for preparing large amounts of labeled DNA/RNA oligomers. In this report, we focused on the chemical synthesis of DNA oligomers labeled at specific residue(s). RNA oligomers with specific labels, which are difficult to synthesize by the enzyme method, can be synthesized by the chemical method. The specific labels are useful for conformational analysis of larger molecules such as protein-nucleic acid complexes.

  1. Automics: an integrated platform for NMR-based metabonomics spectral processing and data analysis

    Directory of Open Access Journals (Sweden)

    Qu Lijia

    2009-03-01

    Full Text Available Abstract Background Spectral processing and post-experimental data analysis are the major tasks in NMR-based metabonomics studies. While there are commercial and free licensed software tools available to assist these tasks, researchers usually have to use multiple software packages for their studies because software packages generally focus on specific tasks. It would be beneficial to have a highly integrated platform, in which these tasks can be completed within one package. Moreover, with open source architecture, newly proposed algorithms or methods for spectral processing and data analysis can be implemented much more easily and accessed freely by the public. Results In this paper, we report an open source software tool, Automics, which is specifically designed for NMR-based metabonomics studies. Automics is a highly integrated platform that provides functions covering almost all the stages of NMR-based metabonomics studies. Automics provides high throughput automatic modules with most recently proposed algorithms and powerful manual modules for 1D NMR spectral processing. In addition to spectral processing functions, powerful features for data organization, data pre-processing, and data analysis have been implemented. Nine statistical methods can be applied to analyses including: feature selection (Fisher's criterion, data reduction (PCA, LDA, ULDA, unsupervised clustering (K-Mean and supervised regression and classification (PLS/PLS-DA, KNN, SIMCA, SVM. Moreover, Automics has a user-friendly graphical interface for visualizing NMR spectra and data analysis results. The functional ability of Automics is demonstrated with an analysis of a type 2 diabetes metabolic profile. Conclusion Automics facilitates high throughput 1D NMR spectral processing and high dimensional data analysis for NMR-based metabonomics applications. Using Automics, users can complete spectral processing and data analysis within one software package in most cases

  2. Automics: an integrated platform for NMR-based metabonomics spectral processing and data analysis.

    Science.gov (United States)

    Wang, Tao; Shao, Kang; Chu, Qinying; Ren, Yanfei; Mu, Yiming; Qu, Lijia; He, Jie; Jin, Changwen; Xia, Bin

    2009-03-16

    Spectral processing and post-experimental data analysis are the major tasks in NMR-based metabonomics studies. While there are commercial and free licensed software tools available to assist these tasks, researchers usually have to use multiple software packages for their studies because software packages generally focus on specific tasks. It would be beneficial to have a highly integrated platform, in which these tasks can be completed within one package. Moreover, with open source architecture, newly proposed algorithms or methods for spectral processing and data analysis can be implemented much more easily and accessed freely by the public. In this paper, we report an open source software tool, Automics, which is specifically designed for NMR-based metabonomics studies. Automics is a highly integrated platform that provides functions covering almost all the stages of NMR-based metabonomics studies. Automics provides high throughput automatic modules with most recently proposed algorithms and powerful manual modules for 1D NMR spectral processing. In addition to spectral processing functions, powerful features for data organization, data pre-processing, and data analysis have been implemented. Nine statistical methods can be applied to analyses including: feature selection (Fisher's criterion), data reduction (PCA, LDA, ULDA), unsupervised clustering (K-Mean) and supervised regression and classification (PLS/PLS-DA, KNN, SIMCA, SVM). Moreover, Automics has a user-friendly graphical interface for visualizing NMR spectra and data analysis results. The functional ability of Automics is demonstrated with an analysis of a type 2 diabetes metabolic profile. Automics facilitates high throughput 1D NMR spectral processing and high dimensional data analysis for NMR-based metabonomics applications. Using Automics, users can complete spectral processing and data analysis within one software package in most cases. Moreover, with its open source architecture, interested

  3. Índices bióticos para avaliação da qualidade ambiental em trechos do rio Correntoso, Pantanal do Negro, Estado do Mato Grosso do Sul, Brasil = Biotic indexes for the evaluation of environmental quality in stretches of the Correntoso river, Pantanal do Negro, Mato Grosso do Sul State, Brazil

    Directory of Open Access Journals (Sweden)

    Fábio Henrique da Silva

    2011-07-01

    Full Text Available Este trabalho teve como objetivo pesquisar a estrutura da comunidade de insetos aquaticos, utilizando esta comunidade como indicadora da qualidade ambiental de um trecho do rio Correntoso, Pantanal do Negro, Mato Grosso do Sul, Brasil. Foram realizadas seis campanhas de coleta em diferentes periodos sazonais: vazante, seca e cheia. Os organismos foram coletados utilizando rede D com malha de 300 ƒÝm eesforco amostral de cinco lances de rede nas raizes dos bancos de macrofitas. Foram comparados tres ambientes (aberto, intermediario e fechado, por juncao dos dados obtidos de seis sitios de coleta. Foi analisada a riqueza, abundancia absoluta e relativa das familias de insetos amostrados e a avaliacao da qualidade da agua usando o indiceBMWP, indice BMWP-ASPT, indice IBF e indice de diversidade de Shannon-Wienner, com log2. Foram registradas 60 familias pertencentes a 12 ordens da Classe Insecta, totalizando 19.773 individuos coletados. Entre os indices aplicados, o indice BMWP foi o que melhor representou as condicoes do ambiente estudado.This work aimed to research the aquatic insect community structure using this community as a bioindicator of the environmental quality in a stretch of the Correntoso river, in Pantanal do Negro, Mato Grosso do Sul, Brazil. Six collections were taken in different seasonal periods; ebb, dry and wet. The organisms were collected using a 300 ƒÝm mesh D net sweeping five times through the roots of macrophyte banks at each sample. Three environments were compared (open, intermediary, closed by adding the information from six collection sites. Family richness, absolute and relative abundance ofinsect samples and an evaluation of water quality were analyzed by using the BMWP index, BMWP-ASPT index, IBF index and Shannon diversity index, with log2. A total of 60 families from 12 orders of Insecta Class were recorded, totaling 19,773 individuals. Among the indexes applied, the BMWP index was the one that best

  4. Quality evaluation of Argentina onion irradiated, transported and stored; Avaliacao da qualidade da cebola argentina irradiada, transportada e armazenada no Brasil

    Energy Technology Data Exchange (ETDEWEB)

    Walder, J M.M.; Domarco, R E; Spoto, M H.F.; Blumer, L [Centro de Energia Nuclear na Agricultura (CENA), Piracicaba, SP (Brazil); Curzio, O A; Croci, C A [Universidad Nacional del Sur, Bahia Blanca (Argentina). Lab. de Radioisotopos

    1996-12-31

    Onion bulbs of the Valenciana Sintetica 14 variety from Argentina were irradiated with a dose of 60 Gy gamma rays at 30-40 days after harvest. Treated and control lots (40 bags of 20 Kg each) were send by road to Piracicaba, SP, Brazil, and stored up to 180 days in a warehouse at 20-28{sup 0} C and relative humidity ranging from 50 to 100%. Monthly quality control was done by physical and sensorial analysis. Radiation treatment reduced the weight loss of the bulbs and increased the percentage of marketable bulbs without affecting its sensorial properties. (author). 4 refs, 8 tabs.

  5. Ribeira do Iguape basin water quality assessment for drinking water supply; Avaliacao da qualidade da agua na bacia hidrografica do Ribeira de Iguape com vistas ao abastecimento publico

    Energy Technology Data Exchange (ETDEWEB)

    Cotrim, Marycel Elena Barboza

    2006-07-01

    Ribeira do Iguape Basin, located in the Southeast region of Sao Paulo state, is the largest remaining area of Mata Atlantica which biodiversity as rich as Amazon forest , where the readiness of water versus demand is extremely positive. With sparse population density and economy almost dependent on banana agriculture, the region is still well preserved. To water supply SABESP (Sao Paulo State Basic Sanitation Company). Ribeira do Iguape Businesses Unit - RR, uses different types of water supplies. In the present work, in order to ascertain water quality for human consumption, major and minor elements were evaluated in various types of water supply (surface and groundwater's as well as the drinking water supplied). Forty three producing systems were monitored: 18 points of surface waters and treated distributed water, 10 points of groundwater and 15 points of surface water in preserved areas, analyzing 30 elements. Bottom sediments (fraction < 63 {mu}m) were also evaluated. The sampling period covered dry and wet seasons from March 2002 to February 2003. The descriptive analysis showed that Al, Fe and Mn, exceeding CONAMA 357 quality guideline. A comparison of the elemental concentrations with the Brazilian Drinking Water Legislation (Portaria 518/04) showed that with the exception of some violations, the levels of all the elements investigated were below the Brazilian Legislation maximum allowed concentrations. This study examined the relationship between the type of water supply and the quality of water used, showed different characteristics on Ca, Fe, Mn concentration. In bottom sediments (fraction <63 {mu}m), Al, Fe and Mg largest concentrations were found. Pb and Zn presents concentrations up to 142,0 {mu}g.g{sup -1} and 172 {mu}g.g{sup -1}, respectively. Data revealed that trace elements concentration in the sediment were below PEL (Probable Effect Level - probable level of adverse effect to the biological community), exception for Pb in Sete Barras and Eldorado. (author)

  6. Density evaluation by computerized tomography in plain soils over different manipulation systems; Avaliacao da densidade pelo metodo da tomografia computadorizada de um planossolo sob diferentes sistemas de manejo

    Energy Technology Data Exchange (ETDEWEB)

    Pedrotti, Alceu [Lavras Univ., MG (Brazil). Dept. de Ciencia do Solo; Pauletto, Eloy Antonio [Pelotas Univ., RS (Brazil). Dept. de Solos; Crestana, Silvio [Empresa Brasileira de Pesquisa Agropecuaria (EMBRAPA), Sao Carlos, SP (Brazil). Centro Nacional de Pesquisa e Desenvolvimento de Instrumentacao Agropecuaria (CNPDIA)

    1996-08-01

    The objective of this paper is the evaluation of a plain soil density in different culture systems determined by X ray computerized tomography.It was observed a larger variation in densities in soils profiles analysed. The identification of layers is better utilising computerized tomography than others technic 1 fig.

  7. Assessing the quality of energy supplied by small renewable energy systems; Avaliacao da qualidade da energia fornecida por sistemas renovaveis isolados de pequeno porte

    Energy Technology Data Exchange (ETDEWEB)

    Galhardo, Marcos Andre Barros; Pinho, Joao Tavares [Universidade Federal do Para (UFPA), Belem, PA (Brazil). Grupo de Estudos e Desenvolvimento de Alternativas Energeticas], e-mail: galhardo@ufpa.br, E-mail: jtpinho@ufpa.br

    2004-07-01

    This paper makes an analysis of the power quality supplied by small renewable energy systems with energy storage in a battery bank and its DC/AC conversion by an inverter. It is shown that the power quality supplied by stand-alone renewable systems depends on the used inverter, specially of its voltage waveform, the load supplied and the voltage level in the battery bank, which has a direct influence on the value of the rms output voltage of the inverter. For these analysis, measurements are presented for typical loads used in these systems as illumination, TV, refrigerator, etc., and combinations of these loads, supplied by different waveforms. (author)

  8. Study and evaluation of radiometry in photo therapeutic treatment of the neonatal hyperbilirubinaemia; Estudo e avaliacao da radiometria no tratamento fototerapico da hiperbilirrubinemia neonatal

    Energy Technology Data Exchange (ETDEWEB)

    Caly, Jose Pucci

    2009-07-01

    Phototherapy is a procedure established more than 50 years ago in the treatment of the newborn jaundice. However there is no a standard method to quantify the photo therapeutic dose in published clinical studies, hindering the comparison of previous studies on photo therapeutic effectiveness, as well as the establishment of safe and predictable doses. The photo therapeutic dose depends, among other factors, on the effective mean irradiance produced by the photo therapeutic unit. There are no standard procedures, however, neither to quantify the effective irradiance, nor to estimate the mean effective irradiance. As a consequence, large measurement variations in a same photo therapeutic unit are observed using different commercially available radiometers, as a consequence of the vast diversity of spectral responsivities of the instruments. An objective of this work was to adapt and to apply the bases of the wideband ultraviolet radiometry to quantify the available irradiance from photo therapeutic units, establishing procedures that allow us to compare measured irradiances from different sources, using radiometers presenting different spectral responsivities. Another objective was to characterize samples of photo therapeutic units commonly used, focusing the problem of the estimation of the effective mean irradiance from photo therapeutic units, proposing a method to estimate of the effective irradiance from focused sources. The experimental results allow us to conclude that it is not only necessary to standardize the photo therapeutic radiometry, but also the method of estimation of the effective mean irradiance. (author)

  9. Evaluation of X ray attenuation by means of radiographic images; Avaliacao da atenuacao da radiacao X por meio de imagens radiograficas

    Energy Technology Data Exchange (ETDEWEB)

    Barros, Frieda Saicla, E-mail: saicla@utfpr.edu.b [Universidade Tecnologica Federal do Parana (UTFPR), Curitiba, PR (Brazil); Paredes, Ramon S.C., E-mail: ramon@ufpr.b [Universidade Federal do Parana (UFPR), Curitiba, PR (Brazil); Godoi, Walmor C., E-mail: walmor.godoi@gmail.co [Faculdade de Tecnologia Camoes (FATEC), Curitiba, PR (Brazil); Souza, Gabriel Pinto de [Universidade Estadual Paulista (UNESP), SP (Brazil)

    2011-07-01

    This paper's main goal is to adopt a qualitative methodology to evaluate the attenuation of x-radiation through X-ray images in polymeric materials plus residual lead. To determinate the images it was initially used an experimental setup at the Laboratory for Materials Diagnostics LACTEC. These results correspond to a more qualitative analysis, even with quantitative answers. Through analysis of radiographic images we can measure the intensity of radiation that goes through the plate, making possible to establish a relationship between the attenuation coefficient and the thickness of the material. (author)

  10. Evaluation of the morphological alteration of the root surface radiated with a diode laser; Avaliacao da alteracao morfologica da superficie cimentaria irradiada com laser de diodo

    Energy Technology Data Exchange (ETDEWEB)

    Gulin, Mauricio

    2003-07-01

    The diode laser has been studied for periodontal therapy, as much for removal of calculus as for microbial reduction of periodontal pockets, as well as the visible analgesic effects and biomodulation capacity. For this reason the purpose of this study was to evaluate the morphological alteration of the root surface after radiation with the diode laser, 808 nm through analysis by scanning electron microscopy (SEM). Besides this, to verify the temperature variations caused during the radiation, a thermometer put into the dentinal wall of the root canal was used. In all, 18 teeth were used, 15 of which for the SEM study, and the other 3 were used to temperature variation analysis. The 25 samples were scraped on the root surface and planed with manual instruments. The other 5 were not subjected to any type of treatment. This, 6 groups of 5 samples each were formed. Control Group C whose samples had not received any treatment; Control Group C 1 was only scraped and polished conventionally with Hu-Friedy Gracey curettes 5 and 6; the other samples groups L1, L2, L3, L4 were radiated by diode laser using parameters of power 1,0 W; 1,2 W; 1,4 W; and 1,6 W respectively, 2 times for 10 seconds with 20 seconds intervals between each radiation in continuous mode. The results with relation to the increase of temperature in the interior of the root canal demonstrated that there was an increase of more than 5 degree Celsius. The results of the scanning electron microscope analysis of Control Group C demonstrated great irregularity and ridges on the root surface, with the presence of a dentine layer. Control Group C1 presented a similar aspect to Group L 1's, smoother and more homogeneous surface. Groups L2, L3, and L4 presented scratches alternating with smoother areas showing that fiber contacted the surface of the sample. The results reconfirmed the necessity of further studies using diode laser, with a beam of light emitted in an interrupted mode to improve the control of the increase of temperature during radiation, and probably followed by a new scraping and root polishing with conventional instruments in an attempt to obtain a smoother and more homogeneous root surface. (author)

  11. Technique applied in the evaluation of the UFCC reactor at Refinaria Alberto Pasqualini (REFAP), PETROBRAS; Tecnicas utilizadas na avaliacao do reator da UFCC da REFAP

    Energy Technology Data Exchange (ETDEWEB)

    Cascaes, Ronesio da Silva [PETROBRAS (Brazil) Refinaria Alberto Pasqualini

    1994-01-01

    Main problems found in the maintenance of the Fluidized Catalytic Cracking (FCC) unity, searches of metal alteration properties, metallographic evaluations, failures and micro-structures alterations are presented. Micrographic analysis of the structural samples, the methodology to detect the failures and physical and chemical essays utilized in the inspection are also reported 13 refs., 64 figs., 1 tab.

  12. Evaluation of testosterone serum levels in testicular interstitial fluid under thyroxine influence; Avaliacao da testosterona no fluido intersticial testicular sob influencia da tiroxina

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Isvania Maria S. da; Pereira, Simey de L.S.; Souza, Grace Mary L.; Carvalho, Elaine F.M.B.; Catanho, Maria Teresa J. de A. [Pernambuco Univ., Recife, PE (Brazil). Dept. de Biofisica e Radiobiologia; Silveira, Maria de Fatima G. da [Pernambuco Univ., Recife, PE (Brazil). Dept. de Anatomia; Lima Filho, Guilherme L. [Universidade de Pernambuco (UPE), Nazare da Mata, PE (Brazil). Faculdade de Formacao de Professores

    2000-07-01

    The thyroid hormones possibly exert a reciprocal action between testicular steroids and Sertoli's cells during the premature period. This work aims to evaluate thyroxine effect on testosterone serum levels and in the testicular interstitial fluid (TIF) in rats. Wistar males rats, 22 days old, 80g of body weight, were induced to hyperthyroidism with thyroxine (20{mu}g/kg) in periods of 5, 10, 15 and 20 consecutive days. After the treatment the animals were weighed and sacrificed for blood and testis collection. From the blood serum and from the TIF drained from the testis were performed testes in order to obtain testosterone attached to {sup 125} I with a specific activity of 36,86 MBq/ig. The results have shown a testosterone significant lineal increase in both - serum and TIF - in the group treated with thyroxine as a time function. In the control group, testosterone levels remained low in both serum and TIF dosages. As a result, we were able to verify that the testosterone levels could be modified by thyroxine in serum and TIF. And so, it could affect luteinizing hormone (LH) and follicle-stimulating hormone (FSH) levels in hypophysis. (author)

  13. Quality assessment of radiopharmaceuticals in nuclear medicine services at Northeast states, Brazil; Avaliacao da qualidade de radiofarmacos em servicos de medicina nuclear de estados da regiao nordeste

    Energy Technology Data Exchange (ETDEWEB)

    Andrade, Wellington Gomes de

    2012-07-01

    The radiopharmaceuticals are used in the field nuclear medicine services (NMS) as tracer in the diagnoses and treatment of many diseases. Radiopharmaceuticals used in nuclear medicine and usually have a minimum of pharmacological effect. The procedures for labelling Radiopharmaceuticals should be observed in order to minimize risks to patients, employees and individuals from the public, and to be administered in humans, must be sterile and free of pyrogens and possess elements all measures of quality controls required a conventional drug. The 'Agencia Nacional de Vigilancia Sanitaria (ANVISA)' in its 'Resolucao de Diretoria Colegiada' (RDC) No. 38 of June 4{sup th} 2008, decided that the NMS must perform quality control in the generators eluate and radiopharmaceuticals according to recommendations of manufacturers and scientific evidence accepted by ANVISA. Thus, this study proposes to evaluate the quality of the generator {sup 99M}o-{sup 99m}Tc eluate and radiopharmaceuticals labeled with {sup 99m}Tc used in most NMS of some states in the Northeast, in relation to radionuclide, chemical, radiochemical purity and pH and promote the inclusion of procedure for quality control of radiopharmaceuticals in routine NMS. The results show that 90% radionuclidic purity, 98.2% purity chemical and radiochemical purity of 46% and 100% of the eluates are in agreement with international pharmacopoeias; already radiopharmaceuticals showed 82.6% purity and all radiochemical pH values are also in accordance with international pharmacopoeias. Even with so many positive results, staff the majority of MNS was not able to perform the quality control of the eluates and radiopharmaceuticals. Showing the importance of implementing of quality control programs of the eluates and radiopharmaceuticals in nuclear medicine. (author)

  14. Synthesis and evaluation of phytotoxic activity of {alpha}-Santonin derivatives; Sintese e avaliacao da atividade fitotoxica de derivados da {alpha}-Santonina

    Energy Technology Data Exchange (ETDEWEB)

    Alvarenga, Elson S.; Barbosa, Luiz C.A.; Saliba, William A.; Arantes, Francisco F.P.; Demuner, Antonio J. [Universidade Federal de Vicosa (UFV), MG (Brazil). Dept. de Quimica]. E-mail: elson@ufv.br; Silva, Antonio A. [Universidade Federal de Vicosa (UFV), MG (Brazil). Dept. de Fitotecnia

    2009-07-01

    Mixtures of {alpha}-Santonin and various solvents were irradiated by either high or low pressure mercury lamps. The photochemical reactions afforded lumisantonin (11) (76% in acetonitrile), (3 S,3a S,9{beta}S)-3,6,6-trimethyl-3,3a,4,5-tetrahydronafto[1,2-b]furan-2,7({eta}6,9{beta}{eta}) dione (12) (100% in acetonitrile), 10{alpha}-acetoxy-3-oxo-1,7{alpha}H{eta},6,11{alpha}a{eta}-guaia-4-en-6,12-oli= de (8) (26% in acetic acid), 10{alpha}-hydroxy-3-oxo-1,7{alpha}a{eta},6,11{alpha}{eta}-guaia-4-en-6,12-olid= e (10) (32%) and (E)-3-((3 S,3a S,7{alpha}S)-3-methyl-2-oxo-6-(propan-2-ylidene)hexahydrobenzofuran- 7 - (7{alpha}{eta})-ylidene)propanoic acid (9) (44%) (in water/ acetic acid 1:1, v/v). Lactone 12 was also prepared by irradiation of lumisantonin in diethyl ether. Lactones 8 and 10 were converted, respectively, into the 10 {alpha}-acetoxy-3{alpha}-hydroxy-1,7{alpha}H,6,11{alpha}H-guaia-4-en-6,12-olid= e (13) (87%) and 3a,10a-dihydroxy-1,7{alpha}H,6,11{alpha}H-guaia-4-en-6,12-olide (14) (75%) by sodium borohydride reduction. The effects of the compounds on the development of radicle of Sorghum bicolor and Cucumis sativus were evaluated. (author)

  15. Development of test objects for image quality evaluation of digital mammography; Desenvolvimento de objetos de teste para avaliacao da qualidade da imagem em mamografia digital

    Energy Technology Data Exchange (ETDEWEB)

    Pinto, Vitor Nascimento de Carvalho

    2013-07-01

    Mammography is the image exam called 'gold standard' for early detection of breast cancer. 111 Brazil, more than eight million mammograms are carried out per year. With the advancement of technology, the digital systems CR and DR for this diagnostic modality have been increasingly implemented, replacing the conventional screen-film system, which brought environmental problems, like the disposal of chemical waste, and is also responsible for the rejection of radiographic films with processing artifacts. Digital systems, besides not experiencing the problem of environmental pollution, are still capable of image processing, allowing a much lower rejection rate when compared to the conventional system. Moreover, the determination of an accurate diagnosis is highly dependent on the image quality of the examination. To ensure the reliability of the images produced by these systems, it is necessary to evaluate them on a regular basis. Unfortunately, there is no regulation in Brazil about the Quality Assurance of these systems. The aim of this study was to develop a set of test objects that allow the evaluation of some parameters of image quality of these systems, such as field image uniformity, the linearity between the air Kerma incident on detector and the mean pixel value (MPV) of the image, the spatial resolution of the system through the modulation transfer function (MTF) and also to suggest an object to be applied in the evaluation of contrast-to-noise ratio (CNR) and signal-difference-to-noise ratio (SDNR). In order to test the objects. 10 mammography centers were evaluated, seven with CR systems and three with the DR systems. To evaluate the linearity, besides the test objects high sensitivity dosimeters were necessary to be used, namely LiF:Mg,Cu,P TL dosimeters. The use of these dosimeters was recommended in order to minimize the time required to perform the tests and to decrease the number of exposures needed. For evaluation of digital images in DICOM format, the software {sup O}BJ{sub I}QJeduced{sup ,} version 3.0, was used. It was developed by the team of Prof.. Dr. Nicholas Marshall at the Catholic University of Leuven, Belgium. The results were very promising, leaving opened the possibility of future work as the optimization of the correction factors and uncertainties for the dosimeters as well as the applicability of the test objects in evaluating the image quality of digital systems across the country. (author)

  16. Use of different simulators to quality evaluation of image quality in digital mammography; Utilizacao de diferentes simuladores na avaliacao da qualidade da imagem em mamografia digital

    Energy Technology Data Exchange (ETDEWEB)

    Pereira, Leslie S.; Coutinho, Celia M.C., E-mail: leslie@ird.gov.br, E-mail: celia@ird.gov.br [Instituto de Radioprotecao e Dosimetria (IRD/CNEN-RJ), Rio de Janeiro, RJ (Brazil); Magalhaes, Luis A.G.; Almeida, Carlos Eduardo de, E-mail: luisalexandregm@hotmail.com, E-mail: cea71@yahoo.com.br [Universidade do Estado do Rio de Janeiro (LCR/UERJ), Rio de Janeiro, RJ (Brazil). Laboratorio de Ciencias Radiologicas

    2013-11-01

    In this study, the digital images were acquired with different exposure simulators to evaluate the quality of the image, noting the tumor mass detection, microcalcification fiber and representing regions of interest during mammography. The technical parameters of exposure depends on the thickness and composition of the breast, thus affecting the dose and image quality. The simulators were used: ACR, SBP 1054, BREAST PHANTOM CIRS and for evaluation of image quality, as well as measures kerma incident on the entrance surface (Ki) and calculating the mean glandular dose (MGD)

  17. Evaluation of the morphological alteration of the root surface radiated with a diode laser; Avaliacao da alteracao morfologica da superficie cimentaria irradiada com laser de diodo

    Energy Technology Data Exchange (ETDEWEB)

    Gulin, Mauricio

    2003-07-01

    The diode laser has been studied for periodontal therapy, as much for removal of calculus as for microbial reduction of periodontal pockets, as well as the visible analgesic effects and biomodulation capacity. For this reason the purpose of this study was to evaluate the morphological alteration of the root surface after radiation with the diode laser, 808 nm through analysis by scanning electron microscopy (SEM). Besides this, to verify the temperature variations caused during the radiation, a thermometer put into the dentinal wall of the root canal was used. In all, 18 teeth were used, 15 of which for the SEM study, and the other 3 were used to temperature variation analysis. The 25 samples were scraped on the root surface and planed with manual instruments. The other 5 were not subjected to any type of treatment. This, 6 groups of 5 samples each were formed. Control Group C whose samples had not received any treatment; Control Group C 1 was only scraped and polished conventionally with Hu-Friedy Gracey curettes 5 and 6; the other samples groups L1, L2, L3, L4 were radiated by diode laser using parameters of power 1,0 W; 1,2 W; 1,4 W; and 1,6 W respectively, 2 times for 10 seconds with 20 seconds intervals between each radiation in continuous mode. The results with relation to the increase of temperature in the interior of the root canal demonstrated that there was an increase of more than 5 degree Celsius. The results of the scanning electron microscope analysis of Control Group C demonstrated great irregularity and ridges on the root surface, with the presence of a dentine layer. Control Group C1 presented a similar aspect to Group L 1's, smoother and more homogeneous surface. Groups L2, L3, and L4 presented scratches alternating with smoother areas showing that fiber contacted the surface of the sample. The results reconfirmed the necessity of further studies using diode laser, with a beam of light emitted in an interrupted mode to improve the control of the increase of temperature during radiation, and probably followed by a new scraping and root polishing with conventional instruments in an attempt to obtain a smoother and more homogeneous root surface. (author)

  18. Evaluation of the introduction of cogeneration for refrigeration in the fisheries sector of the Amazon; Avaliacao da introducao da cogeracao para refrigeracao no setor pesqueiro do Amazonas

    Energy Technology Data Exchange (ETDEWEB)

    Cruz, Ricardo Wilson Aguiar da [Universidade Estadual do Amazonas (UEA), Manaus (Brazil)], e-mail: rcruz@uea.edu.br; Nebra, Silvia Azucena [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Faculdade de Engenharia Mecanica], e-mail: sanebra@fem.unicamp.br; Cartaxo, Elizabeth Ferreira [Universidade Federal do Amazonas (UFAM), Manaus, AM (Brazil)], e-mail: ecartaxo@ufam.edu.br

    2004-07-01

    This work analyses the opportunity to introduce cogeneration for the production of aquammonia absorption refrigeration in the autonomous Amazons State power system, by one hand as a means to improve its efficiency and by another, solve the deficiency the State has to store its fish-ing production. (author)

  19. Quality assessment of radiopharmaceuticals in nuclear medicine services at Northeast states, Brazil; Avaliacao da qualidade de radiofarmacos em servicos de medicina nuclear de estados da regiao nordeste

    Energy Technology Data Exchange (ETDEWEB)

    Andrade, Wellington Gomes de

    2012-07-01

    The radiopharmaceuticals are used in the field nuclear medicine services (NMS) as tracer in the diagnoses and treatment of many diseases. Radiopharmaceuticals used in nuclear medicine and usually have a minimum of pharmacological effect. The procedures for labelling Radiopharmaceuticals should be observed in order to minimize risks to patients, employees and individuals from the public, and to be administered in humans, must be sterile and free of pyrogens and possess elements all measures of quality controls required a conventional drug. The 'Agencia Nacional de Vigilancia Sanitaria (ANVISA)' in its 'Resolucao de Diretoria Colegiada' (RDC) No. 38 of June 4{sup th} 2008, decided that the NMS must perform quality control in the generators eluate and radiopharmaceuticals according to recommendations of manufacturers and scientific evidence accepted by ANVISA. Thus, this study proposes to evaluate the quality of the generator {sup 99M}o-{sup 99m}Tc eluate and radiopharmaceuticals labeled with {sup 99m}Tc used in most NMS of some states in the Northeast, in relation to radionuclide, chemical, radiochemical purity and pH and promote the inclusion of procedure for quality control of radiopharmaceuticals in routine NMS. The results show that 90% radionuclidic purity, 98.2% purity chemical and radiochemical purity of 46% and 100% of the eluates are in agreement with international pharmacopoeias; already radiopharmaceuticals showed 82.6% purity and all radiochemical pH values are also in accordance with international pharmacopoeias. Even with so many positive results, staff the majority of MNS was not able to perform the quality control of the eluates and radiopharmaceuticals. Showing the importance of implementing of quality control programs of the eluates and radiopharmaceuticals in nuclear medicine. (author)

  20. Ribeira do Iguape basin water quality assessment for drinking water supply; Avaliacao da qualidade da agua na bacia hidrografica do Ribeira de Iguape com vistas ao abastecimento publico

    Energy Technology Data Exchange (ETDEWEB)

    Cotrim, Marycel Elena Barboza

    2006-07-01

    Ribeira do Iguape Basin, located in the Southeast region of Sao Paulo state, is the largest remaining area of Mata Atlantica which biodiversity as rich as Amazon forest , where the readiness of water versus demand is extremely positive. With sparse population density and economy almost dependent on banana agriculture, the region is still well preserved. To water supply SABESP (Sao Paulo State Basic Sanitation Company). Ribeira do Iguape Businesses Unit - RR, uses different types of water supplies. In the present work, in order to ascertain water quality for human consumption, major and minor elements were evaluated in various types of water supply (surface and groundwater's as well as the drinking water supplied). Forty three producing systems were monitored: 18 points of surface waters and treated distributed water, 10 points of groundwater and 15 points of surface water in preserved areas, analyzing 30 elements. Bottom sediments (fraction < 63 {mu}m) were also evaluated. The sampling period covered dry and wet seasons from March 2002 to February 2003. The descriptive analysis showed that Al, Fe and Mn, exceeding CONAMA 357 quality guideline. A comparison of the elemental concentrations with the Brazilian Drinking Water Legislation (Portaria 518/04) showed that with the exception of some violations, the levels of all the elements investigated were below the Brazilian Legislation maximum allowed concentrations. This study examined the relationship between the type of water supply and the quality of water used, showed different characteristics on Ca, Fe, Mn concentration. In bottom sediments (fraction <63 {mu}m), Al, Fe and Mg largest concentrations were found. Pb and Zn presents concentrations up to 142,0 {mu}g.g{sup -1} and 172 {mu}g.g{sup -1}, respectively. Data revealed that trace elements concentration in the sediment were below PEL (Probable Effect Level - probable level of adverse effect to the biological community), exception for Pb in Sete Barras and Eldorado. (author)

  1. Synergistic effect of the simultaneous chemometric analysis of {sup 1}H NMR spectroscopic and stable isotope (SNIF-NMR, {sup 18}O, {sup 13}C) data: Application to wine analysis

    Energy Technology Data Exchange (ETDEWEB)

    Monakhova, Yulia B., E-mail: yul-monakhova@mail.ru [Chemisches und Veterinäruntersuchungsamt (CVUA) Karlsruhe, Weissenburger Strasse 3, Karlsruhe 76187 (Germany); Bruker Biospin GmbH, Silberstreifen, Rheinstetten 76287 (Germany); Department of Chemistry, Saratov State University, Astrakhanskaya Street 83, Saratov 410012 (Russian Federation); Godelmann, Rolf [Chemisches und Veterinäruntersuchungsamt (CVUA) Karlsruhe, Weissenburger Strasse 3, Karlsruhe 76187 (Germany); Hermann, Armin [Landesuntersuchungsamt -Institut für Lebensmittelchemie und Arzneimittelprüfung, Emy-Roeder-Straße 1, Mainz 55129 (Germany); Kuballa, Thomas [Chemisches und Veterinäruntersuchungsamt (CVUA) Karlsruhe, Weissenburger Strasse 3, Karlsruhe 76187 (Germany); Cannet, Claire; Schäfer, Hartmut; Spraul, Manfred [Bruker Biospin GmbH, Silberstreifen, Rheinstetten 76287 (Germany); Rutledge, Douglas N. [AgroParisTech, UMR 1145, Ingénierie Procédés Aliments, 16 rue Claude Bernard, Paris F-75005 (France)

    2014-06-23

    Highlights: • {sup 1}H NMR profilings of 718 wines were fused with stable isotope analysis data (SNIF-NMR, {sup 18}O, {sup 13}C). • The best improvement was obtained for prediction of the geographical origin of wine. • Certain enhancement was also obtained for the year of vintage (from 88 to 97% for {sup 1}H NMR to 99% for the fused data). • Independent component analysis was used as an alternative chemometric tool for classification. - Abstract: It is known that {sup 1}H NMR spectroscopy represents a good tool for predicting the grape variety, the geographical origin, and the year of vintage of wine. In the present study we have shown that classification models can be improved when {sup 1}H NMR profiles are fused with stable isotope (SNIF-NMR, {sup 18}O, {sup 13}C) data. Variable selection based on clustering of latent variables was performed on {sup 1}H NMR data. Afterwards, the combined data of 718 wine samples from Germany were analyzed using linear discriminant analysis (LDA), partial least squares-discriminant analysis (PLS-DA), factorial discriminant analysis (FDA) and independent components analysis (ICA). Moreover, several specialized multiblock methods (common components and specific weights analysis (ComDim), consensus PCA and consensus PLS-DA) were applied to the data. The best improvement in comparison with {sup 1}H NMR data was obtained for prediction of the geographical origin (up to 100% for the fused data, whereas stable isotope data resulted only in 60–70% correct prediction and {sup 1}H NMR data alone in 82–89% respectively). Certain enhancement was obtained also for the year of vintage (from 88 to 97% for {sup 1}H NMR to 99% for the fused data), whereas in case of grape varieties improved models were not obtained. The combination of {sup 1}H NMR data with stable isotope data improves efficiency of classification models for geographical origin and vintage of wine and can be potentially used for other food products as well.

  2. Studies concerning the interaction between local anesthetics and lipid membrane by phosphorus-31, deuterium and proton NMR; Estudo da interacao entre anestesicos locais e membranas lipidicas por ressonancia magnetica de fosforo ({sup 31} P), deuterio ({sup 2} H) e proton ({sup 1} H)

    Energy Technology Data Exchange (ETDEWEB)

    Paula, Eneida de [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Dept. de Bioquimica; Jarrell, Harold C. [National Research Council of Canada, Ottawa, ON (Canada). Inst. for Biological Sciences; Schreier, Shirley [Sao Paulo Univ., SP (Brazil). Inst. de Quimica

    1993-12-31

    Local anesthetics block the conduction of nervous stimulus by impeding the entrance of sodium ion and the consequently depolarization of the nervous membrane. The action mechanism of local anesthetics, however, is not fully understood yet. In the present work the interaction between local anesthetics and membranes are studied by the perspective of lipid phase perturbation using NMR to elucidate the mechanism. Results are presented and discussed 5 refs., 1 fig., 1 tab.

  3. An introduction to biological NMR spectroscopy

    International Nuclear Information System (INIS)

    Marion, Dominique

    2013-01-01

    NMR spectroscopy is a powerful tool for biologists interested in the structure, dynamics, and interactions of biological macromolecules. This review aims at presenting in an accessible manner the requirements and limitations of this technique. As an introduction, the history of NMR will highlight how the method evolved from physics to chemistry and finally to biology over several decades. We then introduce the NMR spectral parameters used in structural biology, namely the chemical shift, the J-coupling, nuclear Overhauser effects, and residual dipolar couplings. Resonance assignment, the required step for any further NMR study, bears a resemblance to jigsaw puzzle strategy. The NMR spectral parameters are then converted into angle and distances and used as input using restrained molecular dynamics to compute a bundle of structures. When interpreting a NMR-derived structure, the biologist has to judge its quality on the basis of the statistics provided. When the 3D structure is a priori known by other means, the molecular interaction with a partner can be mapped by NMR: information on the binding interface as well as on kinetic and thermodynamic constants can be gathered. NMR is suitable to monitor, over a wide range of frequencies, protein fluctuations that play a crucial role in their biological function. In the last section of this review, intrinsically disordered proteins, which have escaped the attention of classical structural biology, are discussed in the perspective of NMR, one of the rare available techniques able to describe structural ensembles. This Tutorial is part of the International Proteomics Tutorial Programme (IPTP 16 MCP). (authors)

  4. NMR imaging of the brain: initial impressions

    International Nuclear Information System (INIS)

    Spencer, D.H.; Bydder, G.M.

    1983-01-01

    An NMR imaging system designed and built by Thorn-EMI Ltd was installed at Hammersmith Hospital in March 1981. In the first year of operation 180 patients and 40 volunteers have had cranial examinations and initial impressions bases on this experience are presented. Patients with a wide variety of neurological diseases have been studied to provide a basis for diagnostic interpretation, to define distinctive features, and to evaluate different types of scanning sequences. NMR imaging appears to be of considerable value in neurological diagnosis and has a number of advantages over CT. The detailed evaluation of NMR imaging will require much more work but the initial results are very promising

  5. Oriented solid-state NMR spectrosocpy

    DEFF Research Database (Denmark)

    Bertelsen, Kresten

    This thesis is concerned with driving forward oriented solid-state NMR spectroscopy as a viable technique for studying peptides in membrane bilayers. I will show that structural heterogeneity is an intrinsic part of the peptide/lipid system and that NMR can be used to characterize static...... and dynamic structural features of the peptides and its local surroundings. In fact one need to take into account the dynamical features of the system in order to correctly predict the structure from oriented solid-state NMR spectra.      ...

  6. NMR reaction monitoring in flow synthesis

    Directory of Open Access Journals (Sweden)

    M. Victoria Gomez

    2017-02-01

    Full Text Available Recent advances in the use of flow chemistry with in-line and on-line analysis by NMR are presented. The use of macro- and microreactors, coupled with standard and custom made NMR probes involving microcoils, incorporated into high resolution and benchtop NMR instruments is reviewed. Some recent selected applications have been collected, including synthetic applications, the determination of the kinetic and thermodynamic parameters and reaction optimization, even in single experiments and on the μL scale. Finally, software that allows automatic reaction monitoring and optimization is discussed.

  7. NMR reaction monitoring in flow synthesis.

    Science.gov (United States)

    Gomez, M Victoria; de la Hoz, Antonio

    2017-01-01

    Recent advances in the use of flow chemistry with in-line and on-line analysis by NMR are presented. The use of macro- and microreactors, coupled with standard and custom made NMR probes involving microcoils, incorporated into high resolution and benchtop NMR instruments is reviewed. Some recent selected applications have been collected, including synthetic applications, the determination of the kinetic and thermodynamic parameters and reaction optimization, even in single experiments and on the μL scale. Finally, software that allows automatic reaction monitoring and optimization is discussed.

  8. Introduction to some basic aspects of NMR

    International Nuclear Information System (INIS)

    Goldman, M.

    1992-01-01

    The principal interactions are reviewed that are experienced by nuclear spins making magnetic resonance feasible and which disturb it in a way that gives access to the properties of bulk matter. The interactions leading to NMR include Zeeman interaction, dipole-dipole interactions, and exchange interactions. Spin-lattice relaxation relevant to NMR is revisited next. It is followed by an overview of spin temperature. Finally, the care of periodic Hamiltonian is discussed in detail as another contribution to NMR. (R.P.) 48 refs., 12 figs

  9. NMR study of LaPb2

    International Nuclear Information System (INIS)

    Ueda, K.; Kohara, T.; Yamada, Y.

    1995-01-01

    La and Pb NMR signals were observed in LaPb 2 with a superconducting transition temperature of about 7 K. The width of the Pb NMR spectrum with an asymmetric line shape was rather narrower than those of Er-, Gd- and Ho-Pb 2 . The spin-lattice relaxation time of Pb nuclei was twice longer than that of Pb metal. La NMR spectrum had satellites due to the electric quadrupole interaction. These results show that each local environment at La or Pb site in LaPb 2 compound is uniquely determined, compared with those in randomly substituted alloys. ((orig.))

  10. Graphical programming for pulse automated NMR experiments

    International Nuclear Information System (INIS)

    Belmonte, S.B.; Oliveira, I.S.; Guimaraes, A.P.

    1999-01-01

    We describe a software program designed to control a broadband pulse Nuclear Magnetic Resonance (NMR) spectrometer used in zero-field NMR studies of magnetic metals. The software is written in the graphical language LabVIEW. This type of programming allows modifications and the inclusion of new routines to be easily made by the non-specialist, without changing the basic structure of the program. The program corrects for differences in the gain of the two acquisition channels [U (phase) and V (quadrature)], and automatic baseline subtraction. We present examples of measurements of NMR spectra, spin-echo decay (T 2 ), and quadrupolar oscillations, performed in magnetic intermetallic compounds. (author)

  11. The characterisation of polymers using pulsed NMR

    International Nuclear Information System (INIS)

    Charlesby, A.

    1983-01-01

    Broad line pulsed NMR is applied to obtain information on radiation-induced polymer changes and other aspects of polymer science based on the interpretation of spin-spin relaxation curves. Calculations are made to determine the molecular weight, the crosslink density of simple, low molecular weight, flexible polymers. For higher molecular weight polymers, a conclusion can be drawn on the concentrations of entangled and crosslinked units by means of pulsed NMR. Some typical applications of the technique are illustrated by the examples of polyethylenes, rubbers, filled polymeric systems and aqueous polyethylene oxide solutions. The morphology of polymers can be followed by pulsed NMR. (V.N.)

  12. MAS NMR of HIV-1 protein assemblies

    Science.gov (United States)

    Suiter, Christopher L.; Quinn, Caitlin M.; Lu, Manman; Hou, Guangjin; Zhang, Huilan; Polenova, Tatyana

    2015-04-01

    The negative global impact of the AIDS pandemic is well known. In this perspective article, the utility of magic angle spinning (MAS) NMR spectroscopy to answer pressing questions related to the structure and dynamics of HIV-1 protein assemblies is examined. In recent years, MAS NMR has undergone major technological developments enabling studies of large viral assemblies. We discuss some of these evolving methods and technologies and provide a perspective on the current state of MAS NMR as applied to the investigations into structure and dynamics of HIV-1 assemblies of CA capsid protein and of Gag maturation intermediates.

  13. NMR data-driven structure determination using NMR-I-TASSER in the CASD-NMR experiment

    Energy Technology Data Exchange (ETDEWEB)

    Jang, Richard [Huazhong University of Science and Technology, School of Software Engineering (China); Wang, Yan [Huazhong University of Science and Technology, School of Life Science and Technology (China); Xue, Zhidong, E-mail: zdxue@hust.edu.cn [Huazhong University of Science and Technology, School of Software Engineering (China); Zhang, Yang, E-mail: zhng@umich.edu [University of Michigan, Department of Computational Medicine and Bioinformatics (United States)

    2015-08-15

    NMR-I-TASSER, an adaption of the I-TASSER algorithm combining NMR data for protein structure determination, recently joined the second round of the CASD-NMR experiment. Unlike many molecular dynamics-based methods, NMR-I-TASSER takes a molecular replacement-like approach to the problem by first threading the target through the PDB to identify structural templates which are then used for iterative NOE assignments and fragment structure assembly refinements. The employment of multiple templates allows NMR-I-TASSER to sample different topologies while convergence to a single structure is not required. Retroactive and blind tests of the CASD-NMR targets from Rounds 1 and 2 demonstrate that even without using NOE peak lists I-TASSER can generate correct structure topology with 15 of 20 targets having a TM-score above 0.5. With the addition of NOE-based distance restraints, NMR-I-TASSER significantly improved the I-TASSER models with all models having the TM-score above 0.5. The average RMSD was reduced from 5.29 to 2.14 Å in Round 1 and 3.18 to 1.71 Å in Round 2. There is no obvious difference in the modeling results with using raw and refined peak lists, indicating robustness of the pipeline to the NOE assignment errors. Overall, despite the low-resolution modeling the current NMR-I-TASSER pipeline provides a coarse-grained structure folding approach complementary to traditional molecular dynamics simulations, which can produce fast near-native frameworks for atomic-level structural refinement.

  14. NMR mechanisms in gel dosimetry

    International Nuclear Information System (INIS)

    Schreiner, L J

    2009-01-01

    Nuclear magnetic resonance was critical to the development of gel dosimetry, as it established the potential for three dimensional dosimetry with chemical dosimeter systems through magnetic resonance imaging [1]. In the last two decades MRI has served as the gold standard for imaging, while NMR relaxometry has played an important role in the development and understanding of the behaviour of new gel dosimetry systems. Therefore, an appreciation of the relaxation mechanisms determining the NMR behaviour of irradiated gel dosimeters is important for a full comprehension of a considerable component of the literature on gel dosimetry. A number of excellent papers have presented this important theory, this brief review will highlight some of the salient points made previously [1-5]. The spin relaxation of gel dosimeters (which determines the dose dependence in most conventional MR imaging) is determined principally by the protons on water molecules in the system. These water protons exist in different environments, or groups (see Figure 1): on bulk water, on water hydrating the chemical species that are being modified under irradiation, and on water hydrating the gel matrix used to spatially stabilize the dosimeter (e.g., gelatin, agarose, etc). The spin relaxation depends on the inherent relaxation rate of each spin group, that is, on the relaxation rate which would be observed for the specific group if it were isolated. Also, the different water environments are not isolated from each other, and the observed relaxation rate also depends on the rate of exchange of magnetization between the groups, and on the fraction of protons in each group. In fact, the water exchanges quickly between the environments, so that relaxation is in what is usually termed the fast exchange regime. In the limit of fast exchange, the relaxation of the water protons is well characterized by a single exponential and hence by a single apparent relaxation rate. In irradiated gel dosimeters this

  15. Structural investigations of substituted indolizine derivatives by NMR studies

    International Nuclear Information System (INIS)

    Furdui, Bianca; Dinica, Rodica; Demeunynck, Martine; Druta, Ioan

    2008-01-01

    Owing to the increasing importance of indolizine heterocycles in the field of biology and pharmacology we have synthesized and investigated the obtained heterocycles by NMR techniques. In order to investigate the substituent effects on the spectroscopic properties, a series of indolizine derivatives were studied by 1 H-NMR, 13 C-NMR and 2D NMR (GCOSY, GHMBC and GHMQC spectra). (authors)

  16. NMR in the SPINE Structural Proteomics project.

    Science.gov (United States)

    Ab, E; Atkinson, A R; Banci, L; Bertini, I; Ciofi-Baffoni, S; Brunner, K; Diercks, T; Dötsch, V; Engelke, F; Folkers, G E; Griesinger, C; Gronwald, W; Günther, U; Habeck, M; de Jong, R N; Kalbitzer, H R; Kieffer, B; Leeflang, B R; Loss, S; Luchinat, C; Marquardsen, T; Moskau, D; Neidig, K P; Nilges, M; Piccioli, M; Pierattelli, R; Rieping, W; Schippmann, T; Schwalbe, H; Travé, G; Trenner, J; Wöhnert, J; Zweckstetter, M; Kaptein, R

    2006-10-01

    This paper describes the developments, role and contributions of the NMR spectroscopy groups in the Structural Proteomics In Europe (SPINE) consortium. Focusing on the development of high-throughput (HTP) pipelines for NMR structure determinations of proteins, all aspects from sample preparation, data acquisition, data processing, data analysis to structure determination have been improved with respect to sensitivity, automation, speed, robustness and validation. Specific highlights are protonless (13)C-direct detection methods and inferential structure determinations (ISD). In addition to technological improvements, these methods have been applied to deliver over 60 NMR structures of proteins, among which are five that failed to crystallize. The inclusion of NMR spectroscopy in structural proteomics pipelines improves the success rate for protein structure determinations.

  17. NMR study of Albemoschus esculentus characterization

    International Nuclear Information System (INIS)

    Bathista, A.L.B.S; Silva, E.O.; Nogueira, Jose de S.; Tavares, M.I.B.

    2001-01-01

    The investigation of the main compounds presented in the Albemoschus esculentus has been carried out employing nuclear magnetic resonance spectroscopy (NMR), using solution and solid state NMR when it one was necessary. The evaluation of NMR data allowed us to characterize the main type of components presented in this kind of sample. It was necessary to use a total information from solid state NMR and also the solution response. From these information we could get that four main components were presented in this sample. One in the shell, that is cellulose, another one between the shell and seeds that is a polysaccharide and in the seed two components were found one is a starch and the second one is an oil, a triacylglycerol. These components are responsible by its physical chemistry properties. (author)

  18. Bayesian Peak Picking for NMR Spectra

    KAUST Repository

    Cheng, Yichen

    2014-02-01

    Protein structure determination is a very important topic in structural genomics, which helps people to understand varieties of biological functions such as protein-protein interactions, protein–DNA interactions and so on. Nowadays, nuclear magnetic resonance (NMR) has often been used to determine the three-dimensional structures of protein in vivo. This study aims to automate the peak picking step, the most important and tricky step in NMR structure determination. We propose to model the NMR spectrum by a mixture of bivariate Gaussian densities and use the stochastic approximation Monte Carlo algorithm as the computational tool to solve the problem. Under the Bayesian framework, the peak picking problem is casted as a variable selection problem. The proposed method can automatically distinguish true peaks from false ones without preprocessing the data. To the best of our knowledge, this is the first effort in the literature that tackles the peak picking problem for NMR spectrum data using Bayesian method.

  19. NMR and optical studies of piezoelectric polymers

    International Nuclear Information System (INIS)

    Schmidt, V.H.; Tuthill, G.F.

    1993-01-01

    Progress is reported in several areas dealing with piezoelectric (electroactive) polymers (mostly vinylidene fluoride, trifluoroethylene, copolymers, PVF 2 ) and liquid crystals. Optical studies, neutron scattering, NMR, thermal, theory and modeling were done

  20. High resolution NMR theory and chemical applications

    CERN Document Server

    Becker, Edwin D

    2012-01-01

    High Resolution NMR: Theory and Chemical Applications discusses the principles and theory of nuclear magnetic resonance and how this concept is used in the chemical sciences. This book is written at an intermediate level, with mathematics used to augment verbal descriptions of the phenomena. This text pays attention to developing and interrelating four approaches - the steady state energy levels, the rotating vector picture, the density matrix, and the product operator formalism. The style of this book is based on the assumption that the reader has an acquaintance with the general principles of quantum mechanics, but no extensive background in quantum theory or proficiency in mathematics is required. This book begins with a description of the basic physics, together with a brief account of the historical development of the field. It looks at the study of NMR in liquids, including high resolution NMR in the solid state and the principles of NMR imaging and localized spectroscopy. This book is intended to assis...

  1. NMR studies of cerebral metabolism in vivo

    International Nuclear Information System (INIS)

    Prichard, J.W.

    1986-01-01

    The nature and extent of the potential synergism between PET and NMR methods is not yet well appreciated in the biomedical community. The long-range interest of medical neurobiology will be well served by efforts of PET and NMR scientists to follow each others' work so that opportunities for productive interchange can be efficiently exploited. Appreciation of the synergism by the rest of the biomedical community will follow naturally. PET is said by the people doing it to be still in its infancy, for they are more concerned with advancing their discipline than with admiring its already impressive achievements. On the scale of the same developmental metaphor, many NMR methods for studying the living human brain are still in utero. The best way to provide the reader a sense of the current status and future course of NMR research in medical neurobiology is by discussion of published in vivo studies. Such a discussion, adapted from another article is what follows

  2. Development of Two-Dimensional NMR

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 20; Issue 11. Development of Two-Dimensional NMR: Strucure Determination of Biomolecules in Solution. Anil Kumar. General Article Volume 20 Issue 11 November 2015 pp 995-1002 ...

  3. NMR spectroscopy of coal pyrolysis products

    Energy Technology Data Exchange (ETDEWEB)

    Polonov, V.M.; Kalabin, G.A.; Kushnarev, D.F.; Shevchenko, G.G.

    1985-12-01

    The authors consider the scope for using H 1 and C 13 NMR spectroscopy to describe the products from coal pyrolysis and hydrogenization. The accuracy of the structural information provided by the best NMR methods is also considered. The stuctural parameters derived from H 1 and C 13 NMR spectra are presented. Results demonstrate the high accuracy and sensitivity of the structural information provided by H 1 AND C 13 NMR spectra for coal products. There are substantial structural differences between the soluble products from medium-temperature coking of Cheremkhov coal and high-speed pyrolysis of Kan-Acha coal, and also differences in behavior during hydrogenation. These differences are related to the structure of the organic matter in the initial coal and to differences in the pyrolysis mechanisms.

  4. NMR study of hydride systems

    International Nuclear Information System (INIS)

    Peretz, M.

    1980-02-01

    The hydrides of thorium (ThH 2 , Th 4 H 15 and Th 4 D 15 ) and the intermetallic compound system (Zr(Vsub(1-x)Cosub(x)) 2 and its hydrides were investigated using the nuclear magnetic resonance (NMR) technique. From the results for the thorium hydride samples it was concluded that the density of states at the Fermi level n(Esub(f)) is higher in Th 4 H 15 than in ThH 2 ; there is an indirect reaction between the protons and the d electrons belonging to the Th atoms in Th 4 H 15 ; n(E) has a sharp structure near Esub(f). It was also found that the hydrogen diffusion mechanism changes with temperature. From the results for the intermetallic compound system conclusions were drawn concerning variations in the electronic structure, which explain the behavior of the system. In hydrogen diffusion studies in several samples it was found that Co atoms slow the diffusion rate. Quadrupole spectra obtained at low temperatures show that the H atoms preferably occupy tetrahedral sites formed by three V atoms and one Z atom. (H.K.)

  5. Frontiers of NMR in Molecular Biology

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1999-08-25

    NMR spectroscopy is expanding the horizons of structural biology by determining the structures and describing the dynamics of blobular proteins in aqueous solution, as well as other classes of proteins including membrane proteins and the polypeptides that form the aggregates diagnostic of prion and amyloid diseases. Significant results are also emerging on DNA and RNA oligomers and their complexes with proteins. This meeting focused attention on key structural questions emanating from molecular biology and how NMR spectroscopy can be used to answer them.

  6. NMR studies of multiphase flows II

    Energy Technology Data Exchange (ETDEWEB)

    Altobelli, S.A.; Caprihan, A.; Fukushima, E. [Lovelace Institutes, Albuquerque, NM (United States)] [and others

    1995-12-31

    NMR techniques for measurements of spatial distribution of material phase, velocity and velocity fluctuation are being developed and refined. Versions of these techniques which provide time average liquid fraction and fluid phase velocity have been applied to several concentrated suspension systems which will not be discussed extensively here. Technical developments required to further extend the use of NMR to the multi-phase flow arena and to provide measurements of previously unobtainable parameters are the focus of this report.

  7. observed by high pressure NMR and NQR

    Indian Academy of Sciences (India)

    Akogun, Hyogo 678-1297, Japan. ∗. Email: kohara@sci.himeji tech.ac.jp. Abstract. NMR and NQR studies on two interesting systems (URu2Si2, CeTIn5) were performed under high pressure. (1) URu2Si2: In the pressure range 3.0 to 8.3 kbar, we have observed new 29Si. NMR signals arising from the antiferromagnetic ...

  8. Exploring high-resolution magic angle spinning (HR-MAS) NMR spectroscopy for metabonomic analysis of apples.

    Science.gov (United States)

    Vermathen, Martina; Marzorati, Mattia; Vermathen, Peter

    2012-01-01

    Classical liquid-state high-resolution (HR) NMR spectroscopy has proved a powerful tool in the metabonomic analysis of liquid food samples like fruit juices. In this paper the application of (1)H high-resolution magic angle spinning (HR-MAS) NMR spectroscopy to apple tissue is presented probing its potential for metabonomic studies. The (1)H HR-MAS NMR spectra are discussed in terms of the chemical composition of apple tissue and compared to liquid-state NMR spectra of apple juice. Differences indicate that specific metabolic changes are induced by juice preparation. The feasibility of HR-MAS NMR-based multivariate analysis is demonstrated by a study distinguishing three different apple cultivars by principal component analysis (PCA). Preliminary results are shown from subsequent studies comparing three different cultivation methods by means of PCA and partial least squares discriminant analysis (PLS-DA) of the HR-MAS NMR data. The compounds responsible for discriminating organically grown apples are discussed. Finally, an outlook of our ongoing work is given including a longitudinal study on apples.

  9. NMRbox: A Resource for Biomolecular NMR Computation.

    Science.gov (United States)

    Maciejewski, Mark W; Schuyler, Adam D; Gryk, Michael R; Moraru, Ion I; Romero, Pedro R; Ulrich, Eldon L; Eghbalnia, Hamid R; Livny, Miron; Delaglio, Frank; Hoch, Jeffrey C

    2017-04-25

    Advances in computation have been enabling many recent advances in biomolecular applications of NMR. Due to the wide diversity of applications of NMR, the number and variety of software packages for processing and analyzing NMR data is quite large, with labs relying on dozens, if not hundreds of software packages. Discovery, acquisition, installation, and maintenance of all these packages is a burdensome task. Because the majority of software packages originate in academic labs, persistence of the software is compromised when developers graduate, funding ceases, or investigators turn to other projects. To simplify access to and use of biomolecular NMR software, foster persistence, and enhance reproducibility of computational workflows, we have developed NMRbox, a shared resource for NMR software and computation. NMRbox employs virtualization to provide a comprehensive software environment preconfigured with hundreds of software packages, available as a downloadable virtual machine or as a Platform-as-a-Service supported by a dedicated compute cloud. Ongoing development includes a metadata harvester to regularize, annotate, and preserve workflows and facilitate and enhance data depositions to BioMagResBank, and tools for Bayesian inference to enhance the robustness and extensibility of computational analyses. In addition to facilitating use and preservation of the rich and dynamic software environment for biomolecular NMR, NMRbox fosters the development and deployment of a new class of metasoftware packages. NMRbox is freely available to not-for-profit users. Copyright © 2017 Biophysical Society. All rights reserved.

  10. A microscale protein NMR sample screening pipeline

    Energy Technology Data Exchange (ETDEWEB)

    Rossi, Paolo; Swapna, G. V. T.; Huang, Yuanpeng J.; Aramini, James M. [State University of New Jersey, Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, Rutgers (United States); Anklin, Clemens [Bruker Biospin Corporation (United States); Conover, Kenith; Hamilton, Keith; Xiao, Rong; Acton, Thomas B.; Ertekin, Asli; Everett, John K.; Montelione, Gaetano T., E-mail: guy@cabm.rutgers.ed [State University of New Jersey, Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry, Rutgers (United States)

    2010-01-15

    As part of efforts to develop improved methods for NMR protein sample preparation and structure determination, the Northeast Structural Genomics Consortium (NESG) has implemented an NMR screening pipeline for protein target selection, construct optimization, and buffer optimization, incorporating efficient microscale NMR screening of proteins using a micro-cryoprobe. The process is feasible because the newest generation probe requires only small amounts of protein, typically 30-200 {mu}g in 8-35 {mu}l volume. Extensive automation has been made possible by the combination of database tools, mechanization of key process steps, and the use of a micro-cryoprobe that gives excellent data while requiring little optimization and manual setup. In this perspective, we describe the overall process used by the NESG for screening NMR samples as part of a sample optimization process, assessing optimal construct design and solution conditions, as well as for determining protein rotational correlation times in order to assess protein oligomerization states. Database infrastructure has been developed to allow for flexible implementation of new screening protocols and harvesting of the resulting output. The NESG micro NMR screening pipeline has also been used for detergent screening of membrane proteins. Descriptions of the individual steps in the NESG NMR sample design, production, and screening pipeline are presented in the format of a standard operating procedure.

  11. O-17 NMR measurement of water

    International Nuclear Information System (INIS)

    Fukazawa, Nobuyuki

    1990-01-01

    Recently, attention has been paid to the various treatment of water and the utilization of water by magnetic treatment, electric field treatment and so on. It has been said that by these treatments, the change in the properties of water arises. The state of this treated water cannot be explained by the properties of water from conventional physical and chemical standpoints. In addition, the method of measurement of whether the change arose or not is not yet determined. It is necessary to establish the method of measurement for the basic state of water. In this study, O-17 NMR which observes the state of water directly at molecular or atomic level was investigated as the method of measuring water. The measurement of O-17 NMR was carried out with a JNR 90Q FT NMR of Fourier transformation type of JEOL Ltd. The experimental method and the results are reported. The result of measurement of the O-17 NMR spectrum for distilled ion exchange water is shown. It is know that it has very wide line width as compared with the NMR spectra of protons and C-13. The relative sensitivity of O-17 observation is about 1/100,000 of that of protons. As to the information on the state of water obtained by O-17 NMR, there are chemical shift and line width. As temperature rose, the line width showed decrease, which seemed to be related to the decrease of hydrogen combination. (K.I.)

  12. Basics of spectroscopic instruments. Hardware of NMR spectrometer

    International Nuclear Information System (INIS)

    Sato, Hajime

    2009-01-01

    NMR is a powerful tool for structure analysis of small molecules, natural products, biological macromolecules, synthesized polymers, samples from material science and so on. Magnetic Resonance Imaging (MRI) is applicable to plants and animals Because most of NMR experiments can be done by an automation mode, one can forget hardware of NMR spectrometers. It would be good to understand features and performance of NMR spectrometers. Here I present hardware of a modern NMR spectrometer which is fully equipped with digital technology. (author)

  13. 33S NMR cryogenic probe for taurine detection

    Science.gov (United States)

    Hobo, Fumio; Takahashi, Masato; Maeda, Hideaki

    2009-03-01

    With the goal of a S33 nuclear magnetic resonance (NMR) probe applicable to in vivo NMR on taurine-biological samples, we have developed the S33 NMR cryogenic probe, which is applicable to taurine solutions. The NMR sensitivity gain relative to a conventional broadband probe is as large as 3.5. This work suggests that improvements in the preamplifier could allow NMR measurements on 100 μM taurine solutions, which is the level of sensitivity necessary for biological samples.

  14. Petrophysical properties of greensand as predicted from NMR measurements

    DEFF Research Database (Denmark)

    Hossain, Zakir; Grattoni, Carlos A.; Solymar, Mikael

    2011-01-01

    ABSTRACT: Nuclear magnetic resonance (NMR) is a useful tool in reservoir evaluation. The objective of this study is to predict petrophysical properties from NMR T2 distributions. A series of laboratory experiments including core analysis, capillary pressure measurements, NMR T2 measurements...... with macro-pores. Permeability may be predicted from NMR by using Kozeny's equation when surface relaxivity is known. Capillary pressure drainage curves may be predicted from NMR T2 distribution when pore size distribution within a sample is homogeneous....

  15. Continuous Flow 1H and 13C NMR Spectroscopy in Microfluidic Stripline NMR Chips

    NARCIS (Netherlands)

    Oosthoek-de Vries, Anna Jo; Bart, Jacob; Tiggelaar, Roald M.; Janssen, Johannes W.G.; van Bentum, Jan (P.J.M.); Gardeniers, Han J.G.E.; Kentgens, Arno P.M.

    2017-01-01

    Microfluidic stripline NMR technology not only allows for NMR experiments to be performed on small sample volumes in the submicroliter range, but also experiments can easily be performed in continuous flow because of the stripline's favorable geometry. In this study we demonstrate the possibility of

  16. Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR.

    Science.gov (United States)

    van der Schot, Gijs; Bonvin, Alexandre M J J

    2015-08-01

    We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on unassigned NOE lists (Huang et al. in J Am Chem Soc 127:1665-1674, 2005b, doi: 10.1021/ja047109h). We compare the original submissions using a previous version of the server based on Rosetta version 2.6 with recalculated targets using the new R3FP fragment picker for fragment selection and implementing a new annotation of prediction reliability (van der Schot et al. in J Biomol NMR 57:27-35, 2013, doi: 10.1007/s10858-013-9762-6), both implemented in the CS-Rosetta3 WeNMR server. In this second round of CASD-NMR, the WeNMR CS-Rosetta server has demonstrated a much better performance than in the first round since only converged targets were submitted. Further, recalculation of all CASD-NMR targets using the new version of the server demonstrates that our new annotation of prediction quality is giving reliable results. Predictions annotated as weak are often found to provide useful models, but only for a fraction of the sequence, and should therefore only be used with caution.

  17. Use of NMR and NMR Prediction Software to Identify Components in Red Bull Energy Drinks

    Science.gov (United States)

    Simpson, Andre J.; Shirzadi, Azadeh; Burrow, Timothy E.; Dicks, Andrew P.; Lefebvre, Brent; Corrin, Tricia

    2009-01-01

    A laboratory experiment designed as part of an upper-level undergraduate analytical chemistry course is described. Students investigate two popular soft drinks (Red Bull Energy Drink and sugar-free Red Bull Energy Drink) by NMR spectroscopy. With assistance of modern NMR prediction software they identify and quantify major components in each…

  18. New methods for the correction of 31P NMR spectra in in vivo NMR spectroscopy

    International Nuclear Information System (INIS)

    Starcuk, Z.; Bartusek, K.; Starcuk, Z. jr.

    1994-01-01

    The new methods for the correction of 31 P NMR spectra in vivo NMR spectroscopy have been performed. A method for the baseline correction of the spectra which represents a combination of time-domain and frequency-domain has been discussed.The method is very fast and efficient for minimization of base line artifacts of biological tissues impact

  19. A novel strategy for NMR resonance assignment and protein structure determination

    International Nuclear Information System (INIS)

    Lemak, Alexander; Gutmanas, Aleksandras; Chitayat, Seth; Karra, Murthy; Farès, Christophe; Sunnerhagen, Maria; Arrowsmith, Cheryl H.

    2011-01-01

    The quality of protein structures determined by nuclear magnetic resonance (NMR) spectroscopy is contingent on the number and quality of experimentally-derived resonance assignments, distance and angular restraints. Two key features of protein NMR data have posed challenges for the routine and automated structure determination of small to medium sized proteins; (1) spectral resolution – especially of crowded nuclear Overhauser effect spectroscopy (NOESY) spectra, and (2) the reliance on a continuous network of weak scalar couplings as part of most common assignment protocols. In order to facilitate NMR structure determination, we developed a semi-automated strategy that utilizes non-uniform sampling (NUS) and multidimensional decomposition (MDD) for optimal data collection and processing of selected, high resolution multidimensional NMR experiments, combined it with an ABACUS protocol for sequential and side chain resonance assignments, and streamlined this procedure to execute structure and refinement calculations in CYANA and CNS, respectively. Two graphical user interfaces (GUIs) were developed to facilitate efficient analysis and compilation of the data and to guide automated structure determination. This integrated method was implemented and refined on over 30 high quality structures of proteins ranging from 5.5 to 16.5 kDa in size.

  20. Solid-state NMR analysis of membrane proteins and protein aggregates by proton detected spectroscopy

    International Nuclear Information System (INIS)

    Zhou, Donghua H.; Nieuwkoop, Andrew J.; Berthold, Deborah A.; Comellas, Gemma; Sperling, Lindsay J.; Tang, Ming; Shah, Gautam J.; Brea, Elliott J.; Lemkau, Luisel R.; Rienstra, Chad M.

    2012-01-01

    Solid-state NMR has emerged as an important tool for structural biology and chemistry, capable of solving atomic-resolution structures for proteins in membrane-bound and aggregated states. Proton detection methods have been recently realized under fast magic-angle spinning conditions, providing large sensitivity enhancements for efficient examination of uniformly labeled proteins. The first and often most challenging step of protein structure determination by NMR is the site-specific resonance assignment. Here we demonstrate resonance assignments based on high-sensitivity proton-detected three-dimensional experiments for samples of different physical states, including a fully-protonated small protein (GB1, 6 kDa), a deuterated microcrystalline protein (DsbA, 21 kDa), a membrane protein (DsbB, 20 kDa) prepared in a lipid environment, and the extended core of a fibrillar protein (α-synuclein, 14 kDa). In our implementation of these experiments, including CONH, CO(CA)NH, CANH, CA(CO)NH, CBCANH, and CBCA(CO)NH, dipolar-based polarization transfer methods have been chosen for optimal efficiency for relatively high protonation levels (full protonation or 100 % amide proton), fast magic-angle spinning conditions (40 kHz) and moderate proton decoupling power levels. Each H–N pair correlates exclusively to either intra- or inter-residue carbons, but not both, to maximize spectral resolution. Experiment time can be reduced by at least a factor of 10 by using proton detection in comparison to carbon detection. These high-sensitivity experiments are especially important for membrane proteins, which often have rather low expression yield. Proton-detection based experiments are expected to play an important role in accelerating protein structure elucidation by solid-state NMR with the improved sensitivity and resolution.

  1. HPLC-NMR revisited: Using time-slice HPLC-SPE-NMR with database assisted dereplication

    DEFF Research Database (Denmark)

    Johansen, Kenneth; Wubshet, Sileshi Gizachew; Nyberg, Nils

    2013-01-01

    Time based trapping of chromatographically separated compounds on to solid-phase extraction cartridges (SPE) and subsequent elution to NMR-tubes was done to emulate the function of HPLC–NMR for dereplication purposes. Sufficient mass sensitivity was obtained by the use of a state-of-the-art HPLC......–SPE–NMR-system with a cryogenically cooled probe head, designed for 1.7 mm NMR-tubes. The resulting 1H NMR spectra (600 MHz) were evaluated against a database of previously acquired and prepared spectra. The in-house developed matching algorithm, based on partitioning of the spectra and allowing for changes in the chemical shifts......, is described and the code included as Supplementary Information. Two mixtures of natural products was used to test the approach; one extract of Carthamus oxyacantha (wild safflower) containing an array of spiro compounds and one extract of the endophytic fungus Penicillum namyslowski containing griseofulvin...

  2. NMR techniques in the study of cardiovascular structure and functions

    International Nuclear Information System (INIS)

    Osbakken, M.; Haselgrove, J.

    1987-01-01

    The chapter titles of this book are: Introduction to NMR Techniques;Theory of NMR Probe Design;Overview of Magnetic Resonance Imaging to Study the Cardiovascular System;Vascular Anatomy and Physiology Studied with NMR Techniques;Assessment of Myocardial Ischemia and Infarction by Nuclear Magnetic Resonance Imaging;The Use of MRI in Congenital Heart Disease;Cardiomyopathies and Myocarditis Studied with NMR Techniques;Determination of Myocardial Mechanical Function with Magnetic Resonance Imaging Techniques;Determination of Flow Using NMR Techniques;The Use of Contrast Agents in Cardiac MRI;Can Cardiovascular Disease Be Effectively Evaluated with NMR Spectroscopy? NMR Studies of ATP Synthesis Reactions in the Isolated Heart;Studies of Intermediary Metabolism in the Heart by 13C NMR Spectroscopy;23Na and 39K NMR Spectroscopic Studies of the Intact Beating Heart;and Evaluation of Skeletal Muscle Metabolism in Patients with Congestive Heart Failure Using Phosphorus Nuclear Magnetic Resonance

  3. High resolution NMR spectroscopy of synthetic polymers in bulk

    International Nuclear Information System (INIS)

    Komorski, R.A.

    1986-01-01

    The contents of this book are: Overview of high-resolution NMR of solid polymers; High-resolution NMR of glassy amorphous polymers; Carbon-13 solid-state NMR of semicrystalline polymers; Conformational analysis of polymers of solid-state NMR; High-resolution NMR studies of oriented polymers; High-resolution solid-state NMR of protons in polymers; and Deuterium NMR of solid polymers. This work brings together the various approaches for high-resolution NMR studies of bulk polymers into one volume. Heavy emphasis is, of course, given to 13C NMR studies both above and below Tg. Standard high-power pulse and wide-line techniques are not covered

  4. Nuclear magnetic resonance (NMR): principles and applications

    International Nuclear Information System (INIS)

    Quibilan, E.I.

    The basis for the phenomenon of nuclear magnetic resonance (NMR) is the ability of certain nuclei possessing both intrinsic angular momentum or ''spin'' I and magnetic moment to absorb electromagnetic energy in the radio frequency range. In principle, there are approximately 200 nuclei which may be investigated using the NMR technique. The NMR spectrum consists of intensity peaks along an axis calibrated in terms of the steady magnetic field or the frequency of the radiofrequency electromagnetic radiation. Analysis of the number, spacing, position and intensity of the lines in an NMR spectrum consists of intensity peaks along an axis calibrated in terms of the steady magnetic field or the frequency of the radiofrequency electromagnetic radiation. Analysis of the number, spacing, position and intensity of the lines in an NMR spectrum provides a variety of qualitative and quantitative analytical applications. The most obvious applications consist of the measurements of nuclear properties, such as spin number and nuclear magnetic moment. In liquids, the fine structure of resonance spectra provides a tool for chemical identification and molecular structure analysis. Other applications include the measurements of self-diffusion coefficients, magnetic fields and field homogeneity, inter-nuclear distances, and, in some cases, the water content of biological materials. (author)

  5. Resonance assignment for a particularly challenging protein based on systematic unlabeling of amino acids to complement incomplete NMR data sets

    International Nuclear Information System (INIS)

    Bellstedt, Peter; Seiboth, Thomas; Häfner, Sabine; Kutscha, Henriette; Ramachandran, Ramadurai; Görlach, Matthias

    2013-01-01

    NMR-based structure determination of a protein requires the assignment of resonances as indispensable first step. Even though heteronuclear through-bond correlation methods are available for that purpose, challenging situations arise in cases where the protein in question only yields samples of limited concentration and/or stability. Here we present a strategy based upon specific individual unlabeling of all 20 standard amino acids to complement standard NMR experiments and to achieve unambiguous backbone assignments for the fast precipitating 23 kDa catalytic domain of human aprataxin of which only incomplete standard NMR data sets could be obtained. Together with the validation of this approach utilizing the protein GB1 as a model, a comprehensive insight into metabolic interconversion ('scrambling”) of NH and CO groups in a standard Escherichia coli expression host is provided

  6. Ehrlich and sarcoma 180 tumour characterisation and early detection by 1H NMR-based metabonomics of mice serum

    International Nuclear Information System (INIS)

    Grandizoli, Caroline W.P. da S.; Simonelli, Fabio; Nagata, Noemi; Barison, Andersson; Carrenho, Luise Z.B.; Francisco, Thais M.G. de; Campos, Francinete R.; Santana Filho, Arquimedes P. de; Sassaki, Guilherme L.; Kreuger, Maria R.O.

    2014-01-01

    The success of cancer treatment is directly related to early detection before symptoms emerge, although nowadays few cancers can be detected early. In this sense, 1 H nuclear magnetic resonance ( 1 H NMR)-based metabonomics was used to identify metabolic changes in biofluid as a consequence of tumours growing in mice. Through partial least squares discriminant analysis (PLS-DA) analysis of 1 H NMR spectra from serum samples it was possible to diagnose Ehrlich ascites and Sarcoma 180 tumours five and ten days after cell inoculation, respectively. Lipids, lipoproteins and lactate were the main biomarkers at onset as well as in the progress of carcinogenic process. Thus, NMR-based metabonomics can be a valuable tool to study the effects of tumour establishment on the chemical composition of biofluids. (author)

  7. Ehrlich and sarcoma 180 tumour characterisation and early detection by {sup 1}H NMR-based metabonomics of mice serum

    Energy Technology Data Exchange (ETDEWEB)

    Grandizoli, Caroline W.P. da S.; Simonelli, Fabio; Nagata, Noemi; Barison, Andersson [Universidade Federal do Parana (UFPR), Curitiba, PR (Brazil). Dept. de Quimica; Carrenho, Luise Z.B.; Francisco, Thais M.G. de; Campos, Francinete R. [Universidade Federal do Parana (UFPR), Curitiba, PR (Brazil). Dept. de Farmacia; Santana Filho, Arquimedes P. de; Sassaki, Guilherme L. [Universidade Federal do Parana (UFPR), Curitiba, PR (Brazil). Dept. de Bioquimica; Kreuger, Maria R.O. [Universidade do Vale do Itajai (UNIVALI), (Brazil). Centro de Ciencias da Saude

    2014-05-15

    The success of cancer treatment is directly related to early detection before symptoms emerge, although nowadays few cancers can be detected early. In this sense, {sup 1}H nuclear magnetic resonance ({sup 1}H NMR)-based metabonomics was used to identify metabolic changes in biofluid as a consequence of tumours growing in mice. Through partial least squares discriminant analysis (PLS-DA) analysis of {sup 1}H NMR spectra from serum samples it was possible to diagnose Ehrlich ascites and Sarcoma 180 tumours five and ten days after cell inoculation, respectively. Lipids, lipoproteins and lactate were the main biomarkers at onset as well as in the progress of carcinogenic process. Thus, NMR-based metabonomics can be a valuable tool to study the effects of tumour establishment on the chemical composition of biofluids. (author)

  8. Practical aspects of NMR signal assignment in larger and challenging proteins

    Science.gov (United States)

    Frueh, Dominique P.

    2014-01-01

    NMR has matured into a technique routinely employed for studying proteins in near physiological conditions. However, applications to larger proteins are impeded by the complexity of the various correlation maps necessary to assign NMR signals. This article reviews the data analysis techniques traditionally employed for resonance assignment and describes alternative protocols necessary for overcoming challenges in large protein spectra. In particular, simultaneous analysis of multiple spectra may help overcome ambiguities or may reveal correlations in an indirect manner. Similarly, visualization of orthogonal planes in a multidimensional spectrum can provide alternative assignment procedures. We describe examples of such strategies for assignment of backbone, methyl, and nOe resonances. We describe experimental aspects of data acquisition for the related experiments and provide guidelines for preliminary studies. Focus is placed on large folded monomeric proteins and examples are provided for 37, 48, 53, and 81 kDa proteins. PMID:24534088

  9. Sensitivity enhancement in NMR of macromolecules by application of optimal control theory

    International Nuclear Information System (INIS)

    Frueh, Dominique P.; Ito, Takuhiro; Li, J.-S.; Wagner, Gerhard; Glaser, Steffen J.; Khaneja, Navin

    2005-01-01

    NMR of macromolecules is limited by large transverse relaxation rates. In practice, this results in low efficiency of coherence transfer steps in multidimensional NMR experiments, leading to poor sensitivity and long acquisition times. The efficiency of coherence transfer can be maximized by design of relaxation optimized pulse sequences using tools from optimal control theory. In this paper, we demonstrate that this approach can be adopted for studies of large biological systems, such as the 800 kDa chaperone GroEL. For this system, the 1 H- 15 N coherence transfer module presented here yields an average sensitivity enhancement of 20-25% for cross-correlated relaxation induced polarization transfer (CRIPT) experiments

  10. NMR Phase Noise in Bitter Magnets

    Science.gov (United States)

    Sigmund, E. E.; Calder, E. S.; Thomas, G. W.; Mitrović, V. F.; Bachman, H. N.; Halperin, W. P.; Kuhns, P. L.; Reyes, A. P.

    2001-02-01

    We have studied the temporal instability of a high field resistive Bitter magnet through nuclear magnetic resonance (NMR). This instability leads to transverse spin decoherence in repeated and accumulated NMR experiments as is normally performed during signal averaging. We demonstrate this effect via Hahn echo and Carr-Purcell-Meiboom-Gill (CPMG) transverse relaxation experiments in a 23-T resistive magnet. Quantitative analysis was found to be consistent with separate measurements of the magnetic field frequency fluctuation spectrum, as well as with independent NMR experiments performed in a magnetic field with a controlled instability. Finally, the CPMG sequence with short pulse delays is shown to be successful in recovering the intrinsic spin-spin relaxation even in the presence of magnetic field temporal instability.

  11. Remote tuning of NMR probe circuits.

    Science.gov (United States)

    Kodibagkar, V D; Conradi, M S

    2000-05-01

    There are many circumstances in which the probe tuning adjustments cannot be located near the rf NMR coil. These may occur in high-temperature NMR, low-temperature NMR, and in the use of magnets with small diameter access bores. We address here circuitry for connecting a fixed-tuned probe circuit by a transmission line to a remotely located tuning network. In particular, the bandwidth over which the probe may be remotely tuned while keeping the losses in the transmission line acceptably low is considered. The results show that for all resonant circuit geometries (series, parallel, series-parallel), overcoupling of the line to the tuned circuit is key to obtaining a large tuning bandwidth. At equivalent extents of overcoupling, all resonant circuit geometries have nearly equal remote tuning bandwidths. Particularly for the case of low-loss transmission line, the tuning bandwidth can be many times the tuned circuit's bandwidth, f(o)/Q. Copyright 2000 Academic Press.

  12. Deuterium NMR, induced and intrinsic cholesteric lyomesophases

    International Nuclear Information System (INIS)

    Alcantara, M.R.

    1982-01-01

    Induced and intrinsic cholesteric lyotropic mesophases were studied. Induced cholesteric lyomesophases based on potassium laurate (KL) system, with small amounts of cholesterol added, were studied by deuterium NMR and by polarizing microscopy. Order profiles obtained from deuterium NMR of KL perdenderated chains in both induced cholesteric and normal mesophases were compared. The intrinsic cholesteric lyotropic mesophases were based on the amphiphile potassium N-lauroyl serinate (KLNS) in the resolved levo form. The study of the type I intrinsic cholesteric mesophase was made by optical microscopy under polarized light and the type II intrinsic cholesteric lyomesophase was characterized by deuterium NMR. The new texture was explained by the use of the theory of disclinations developed for thermotropic liquid crystals, specially for cholesteric type. (M.J.C.) [pt

  13. Determination of solid fat content by NMR

    International Nuclear Information System (INIS)

    Kawada, Tsukasa; Kato, Chihiro; Suzuki, Kazuaki

    1984-01-01

    To establish a standard method for determing solid fat content, the NMR method was tested at six laboratories and the results were examined for collaboration. Two types of instruments, pulse NMR and wide-line NMR were used. Standard deviation in results at six laboratories was less than 1.5 for the step wise method, but more than 1.5 for the rapid method. The standard deviation in results at a single laboratory was much less than either of these cases. No significant difference could be observed in the values obtained using both instruments. Solid fat content values measured for a mixture of fully hydrogenated rapeseed and rapeseed oil agreed well with the percentage of solid by weight. (author)

  14. Muscular pathology: echographic and NMR imaging aspects

    International Nuclear Information System (INIS)

    Pascal-Suisse, P.; Beaurain, P.; Mougniot, C.

    1995-01-01

    A comparison of echographic techniques and NMR imaging has been done for the diagnosis of muscular trauma and tumor pathologies. In traumatic pathology, the echographic analysis allows to determine the complete assessment of recent muscular injuries. NMR imaging can be used in granuloma or fibrous callosity appreciation and for the analysis of deep injury (muscles and muscles-tendon junctions) and of muscular aponeurosis. Echography must be used together with color coding Doppler technique in the diagnosis of tumor pathology and for the study of slow fluxes. The recently available energy Doppler technique seems to be powerful in the study of vascularization of small expansive formations, but their extension to adjacent bone or tissue can only be appreciated using NMR imaging. (J.S.)

  15. Contact replacement for NMR resonance assignment.

    Science.gov (United States)

    Xiong, Fei; Pandurangan, Gopal; Bailey-Kellogg, Chris

    2008-07-01

    Complementing its traditional role in structural studies of proteins, nuclear magnetic resonance (NMR) spectroscopy is playing an increasingly important role in functional studies. NMR dynamics experiments characterize motions involved in target recognition, ligand binding, etc., while NMR chemical shift perturbation experiments identify and localize protein-protein and protein-ligand interactions. The key bottleneck in these studies is to determine the backbone resonance assignment, which allows spectral peaks to be mapped to specific atoms. This article develops a novel approach to address that bottleneck, exploiting an available X-ray structure or homology model to assign the entire backbone from a set of relatively fast and cheap NMR experiments. We formulate contact replacement for resonance assignment as the problem of computing correspondences between a contact graph representing the structure and an NMR graph representing the data; the NMR graph is a significantly corrupted, ambiguous version of the contact graph. We first show that by combining connectivity and amino acid type information, and exploiting the random structure of the noise, one can provably determine unique correspondences in polynomial time with high probability, even in the presence of significant noise (a constant number of noisy edges per vertex). We then detail an efficient randomized algorithm and show that, over a variety of experimental and synthetic datasets, it is robust to typical levels of structural variation (1-2 AA), noise (250-600%) and missings (10-40%). Our algorithm achieves very good overall assignment accuracy, above 80% in alpha-helices, 70% in beta-sheets and 60% in loop regions. Our contact replacement algorithm is implemented in platform-independent Python code. The software can be freely obtained for academic use by request from the authors.

  16. Prediction of peak overlap in NMR spectra

    International Nuclear Information System (INIS)

    Hefke, Frederik; Schmucki, Roland; Güntert, Peter

    2013-01-01

    Peak overlap is one of the major factors complicating the analysis of biomolecular NMR spectra. We present a general method for predicting the extent of peak overlap in multidimensional NMR spectra and its validation using both, experimental data sets and Monte Carlo simulation. The method is based on knowledge of the magnetization transfer pathways of the NMR experiments and chemical shift statistics from the Biological Magnetic Resonance Data Bank. Assuming a normal distribution with characteristic mean value and standard deviation for the chemical shift of each observable atom, an analytic expression was derived for the expected overlap probability of the cross peaks. The analytical approach was verified to agree with the average peak overlap in a large number of individual peak lists simulated using the same chemical shift statistics. The method was applied to eight proteins, including an intrinsically disordered one, for which the prediction results could be compared with the actual overlap based on the experimentally measured chemical shifts. The extent of overlap predicted using only statistical chemical shift information was in good agreement with the overlap that was observed when the measured shifts were used in the virtual spectrum, except for the intrinsically disordered protein. Since the spectral complexity of a protein NMR spectrum is a crucial factor for protein structure determination, analytical overlap prediction can be used to identify potentially difficult proteins before conducting NMR experiments. Overlap predictions can be tailored to particular classes of proteins by preparing statistics from corresponding protein databases. The method is also suitable for optimizing recording parameters and labeling schemes for NMR experiments and improving the reliability of automated spectra analysis and protein structure determination.

  17. Applications of NMR spectroscopy to xenobiotic metabolism

    International Nuclear Information System (INIS)

    Harris, T.M.

    1989-01-01

    Recent years have seen high field NMR spectrometers become commonplace in research laboratories. At the same time, major advances in methodology for structural analysis have occurred, particularly notable among these being the development of two-dimensional spectroscopic techniques. Many applications have been made of NMR spectroscopy in the study of xenobiotic metabolic processes. This deals with two specific applications which have been made in the author's laboratory and involve mechanistic studies of the reactions of the carcinogens ethylene dibromide and aflatoxin with DNA

  18. Tritiation methods and tritium NMR spectroscopy

    International Nuclear Information System (INIS)

    Jaiswal, D.K.; Morimoto, H.; Salijoughian, M.; Williams, P.G.

    1991-09-01

    We have used a simple process for the production of highly tritiated water and characterized the product species by 1 H and 3 H NMR spectroscopy. The water is readily manipulated and used in subsequent reactions either as T 2 O, CH 3 COOT or CF 3 COOT. Development of tritiated diimide has progressed to the point where cis-hydrogenated products at 1-20 Ci/mmole S.A. are possible. Tri-n-butyl tin tritide has been produced at >95% tritium content and well characterized by multinuclear NMR techniques. 27 refs., 3 figs

  19. Applications of NMR in biological metabolic research

    International Nuclear Information System (INIS)

    Nie Jiarui; Li Xiuqin; He Chunjian

    1989-01-01

    The nuclear magnetic resonance has become a powerful means of studying biological metabolism in non-invasive and non-destructive way. Being used to study the metabolic processes of living system in normal physiological conditions as well as in molecular level, the method is better than other conventional approaches. Using important parameters such as NMR-chemical shifts, longitudinal relaxation time and transverse relaxation time, it is possible to probe the metabolic processes as well as conformation, concentration, transportation and distribution of reacting and resulting substances. The NMR spectroscopy of 1 H, 31 P and 13 C nuclei has already been widely used in metabolic researches

  20. Deuteron NMR and modelling in solid polymers

    International Nuclear Information System (INIS)

    Hirschinger, J.

    1992-01-01

    Deuteron NMR techniques are described and some recent applications to the study of rotational motions in solid polymers are reviewed. The information content and the domain of applicability of each technique are presented. Ultra-slow motions are studied in real time without any motional model consideration. For very fast motions, computer molecular dynamics simulations are shown to complement the NMR results. Experimental examples deal with the chain motion in the crystalline α-phase of poly(vinylidenefluoride) and nylon 6,6

  1. Programmable pulse series generator for NMR relaxometer

    International Nuclear Information System (INIS)

    Stolbunov, R.N.; Chichikov, S.A.; Lundin, A.G.

    2005-01-01

    Paper describes a pulse series generator for NMR relaxometer. The operation mode is set on the basis of the PC program by the PCI bus in the internal memory. The design is based on two Altera Company MAX7000S and Cyclone family microcircuits using the Qartus II 4.0 software. The basic parameters are as follows: pulse minimum length - 50 ns, time resolution - 10 ns, pulse maximum number - 1024, number of controlled output channels - 8. The designed device as a part of the NMR hardware-software system enables to record, to process and to store the experiment results in the form of electronic document [ru

  2. NMR relaxation times of natural rubber latex

    International Nuclear Information System (INIS)

    Harun, S.; Aziz, H.; Basir, Z.

    1994-01-01

    NMR relaxation times T sub 1 and T sub 2 of natural rubber latex have been measured at 25 degree C on a pulsed NMR spectrometer. The work focuses on the variation of the relaxation times with the amount of water content from 0% to 50%. The water content was adjusted by centrifuging and removing a certain amount of water from the sample. The data were analysed using a biexponential fitting procedure which yields simultaneously either T sub 1a and T sub 1b or T sub 2a and T sub 2b. The amount of solid was compared with the known amount of dry rubber content

  3. LUCRO, VALOR CONTABIL E DIVIDENDOS NA AVALIAcAO DO PATRIMÔNIO LIQUIDO

    Directory of Open Access Journals (Sweden)

    James A. Ohlson

    2009-09-01

    Full Text Available A contabilidade atribui uma importante função integrativa a demonstração das mutações do patrimônio liquido. A demonstração inclui os itens mais importantes do balanço o e da demonstração de resultado do exercício - o valor do patrimônio liquido e o lucro - e sua forma de apresentação exige que a alteração no valor do patrimônio liquido seja igual ao lucro menos os dividendos (líquidos das contribuições para aumento de capital. Referimo-nos a essa relação corno sendo a “relação de lucro limpo", pois, da forma como foi articulada, todas as alterações nos ativos e passivos que não estejam relacionadas com os dividendos devem passar pela demonstração de resultado do exercício. A teoria da contabilidade adota geralmente esse esquema sem relacioná-lo a perspectiva do usuário dos dados contábeis. Contudo, a idéia fundamental de que estoques (líquidos de valor são compatíveis com a criação c distribuição de valor levanta uma questão básica no contexto de avalia4ao do patrimônio liquido: e possível delinear urna teoria coesiva do valor de uma firma sustentada pela relação de lucro limpo, no intuito de se identificar um papel claro para cada uma das três variáveis, quais sejam: o lucro, o valor contábil do patrimônio liquido e os dividendos?

  4. Metabolite profiling of Clinacanthus nutans leaves extracts obtained from different drying methods by 1H NMR-based metabolomics

    Science.gov (United States)

    Hashim, Noor Haslinda Noor; Latip, Jalifah; Khatib, Alfi

    2016-11-01

    The metabolites of Clinacanthus nutans leaves extracts and their dependence on drying process were systematically characterized using 1H nuclear magnetic resonance spectroscopy (NMR) multivariate data analysis. Principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA) were able to distinguish the leaves extracts obtained from different drying methods. The identified metabolites were carbohydrates, amino acid, flavonoids and sulfur glucoside compounds. The major metabolites responsible for the separation in PLS-DA loading plots were lupeol, cycloclinacosides, betulin, cerebrosides and choline. The results showed that the combination of 1H NMR spectroscopy and multivariate data analyses could act as an efficient technique to understand the C. nutans composition and its variation.

  5. Recommendations of the wwPDB NMR Validation Task Force

    Science.gov (United States)

    Montelione, Gaetano T.; Nilges, Michael; Bax, Ad; Güntert, Peter; Herrmann, Torsten; Richardson, Jane S.; Schwieters, Charles; Vranken, Wim F.; Vuister, Geerten W.; Wishart, David S.; Berman, Helen M.; Kleywegt, Gerard J.; Markley, John L.

    2013-01-01

    As methods for analysis of biomolecular structure and dynamics using nuclear magnetic resonance spectroscopy (NMR) continue to advance, the resulting 3D structures, chemical shifts, and other NMR data are broadly impacting biology, chemistry, and medicine. Structure model assessment is a critical area of NMR methods development, and is an essential component of the process of making these structures accessible and useful to the wider scientific community. For these reasons, the Worldwide Protein Data Bank (wwPDB) has convened an NMR Validation Task Force (NMR-VTF) to work with the wwPDB partners in developing metrics and policies for biomolecular NMR data harvesting, structure representation, and structure quality assessment. This paper summarizes the recommendations of the NMR-VTF, and lays the groundwork for future work in developing standards and metrics for biomolecular NMR structure quality assessment. PMID:24010715

  6. Structural properties of carbon nanotubes derived from 13C NMR

    KAUST Repository

    Abou-Hamad, E.; Babaa, M.-R.; Bouhrara, M.; Kim, Y.; Saih, Y.; Dennler, S.; Mauri, F.; Basset, Jean-Marie; Goze-Bac, C.; Wå gberg, T.

    2011-01-01

    We present a detailed experimental and theoretical study on how structural properties of carbon nanotubes can be derived from 13C NMR investigations. Magic angle spinning solid state NMR experiments have been performed on single- and multiwalled

  7. nmrML: A Community Supported Open Data Standard for the Description, Storage, and Exchange of NMR Data.

    Science.gov (United States)

    Schober, Daniel; Jacob, Daniel; Wilson, Michael; Cruz, Joseph A; Marcu, Ana; Grant, Jason R; Moing, Annick; Deborde, Catherine; de Figueiredo, Luis F; Haug, Kenneth; Rocca-Serra, Philippe; Easton, John; Ebbels, Timothy M D; Hao, Jie; Ludwig, Christian; Günther, Ulrich L; Rosato, Antonio; Klein, Matthias S; Lewis, Ian A; Luchinat, Claudio; Jones, Andrew R; Grauslys, Arturas; Larralde, Martin; Yokochi, Masashi; Kobayashi, Naohiro; Porzel, Andrea; Griffin, Julian L; Viant, Mark R; Wishart, David S; Steinbeck, Christoph; Salek, Reza M; Neumann, Steffen

    2018-01-02

    NMR is a widely used analytical technique with a growing number of repositories available. As a result, demands for a vendor-agnostic, open data format for long-term archiving of NMR data have emerged with the aim to ease and encourage sharing, comparison, and reuse of NMR data. Here we present nmrML, an open XML-based exchange and storage format for NMR spectral data. The nmrML format is intended to be fully compatible with existing NMR data for chemical, biochemical, and metabolomics experiments. nmrML can capture raw NMR data, spectral data acquisition parameters, and where available spectral metadata, such as chemical structures associated with spectral assignments. The nmrML format is compatible with pure-compound NMR data for reference spectral libraries as well as NMR data from complex biomixtures, i.e., metabolomics experiments. To facilitate format conversions, we provide nmrML converters for Bruker, JEOL and Agilent/Varian vendor formats. In addition, easy-to-use Web-based spectral viewing, processing, and spectral assignment tools that read and write nmrML have been developed. Software libraries and Web services for data validation are available for tool developers and end-users. The nmrML format has already been adopted for capturing and disseminating NMR data for small molecules by several open source data processing tools and metabolomics reference spectral libraries, e.g., serving as storage format for the MetaboLights data repository. The nmrML open access data standard has been endorsed by the Metabolomics Standards Initiative (MSI), and we here encourage user participation and feedback to increase usability and make it a successful standard.

  8. Software Library for Bruker TopSpin NMR Data Files

    Energy Technology Data Exchange (ETDEWEB)

    2016-10-14

    A software library for parsing and manipulating frequency-domain data files that have been processed using the Bruker TopSpin NMR software package. In the context of NMR, the term "processed" indicates that the end-user of the Bruker TopSpin NMR software package has (a) Fourier transformed the raw, time-domain data (the Free Induction Decay) into the frequency-domain and (b) has extracted the list of NMR peaks.

  9. NMR imaging of the cardiovascular system

    International Nuclear Information System (INIS)

    Canby, R.C.; Evanochko, W.T.; Pohost, G.M.

    1986-01-01

    Proton nuclear magnetic resonance (NMR) imaging permits high-resolution tomographic and three-dimensional images of the human body to be obtained without exposure to ionizing radiation. Such imaging not only yields anatomic resolution comparable to X-ray examinations but also provides a potential means to discriminate between healthy tissue and diseased tissue. This potential is based on certain NMR properties known as relaxation times, which determine, in part, the signal intensity in an image. These properties are related to such factors as the sizes and concentrations of proteins and mobile lipids and the compartmentalization of the protons of water. Although NMR imaging (also called magnetic resonance imaging, MRI) is becoming widely available for clinical use, application to the cardiovascular system, though promising, remains primarily a research tool. Gated proton NMR imaging can generate cardiac images with excellent morphologic detail and contrast; however, its ultimate importance as a cardiovascular diagnostic modality will depend on the development of several unique applications. These applications are discussed in this paper

  10. NMR imaging of the musculoskeletal system

    International Nuclear Information System (INIS)

    Naegele, M.; Lienemann, A.; Hahn, D.

    1988-01-01

    NMR imaging now allows in vivo imaging of soft tissue hitherto undetectable by non-invasive means. This opens up excellent perspectives with regard to the diagnosis and therapy of various diseases in the field of traumatology and oncology, of which examples are discussed in this paper. (orig.) [de

  11. Fourier transform zero field NMR and NQR

    International Nuclear Information System (INIS)

    Zax, D.B.

    1985-01-01

    In many systems the chemical shifts measured by traditional high resolution solid state NMR methods are insufficiently sensitive, or the information contained in the dipole-dipole couplings is more important. In these cases, Fourier transform zero field magnetic resonance may make an important contribution. Zero field NMR and NQR is the subject of this thesis. Chapter I presents the quantum mechanical background and notational formalism for what follows. Chapter II gives a brief review of high resolution magnetic resonance methods, with particular emphasis on techniques applicable to dipole-dipole and quadrupolar couplings. Level crossings between spin-1/2 and quadrupolar spins during demagnetization transfer polarization from high to low λ nuclei. This is the basis of very high sensitivity zero field NQR measurements by field cycling. Chapter III provides a formal presentation of the high resolution Fourier transform zero field NMR method. Theoretical signal functions are calculated for common spin systems, and examples of typical spectra are presented. Chapters IV and V review the experimental progress in zero field NMR of dipole-dipole coupled spin-1/2 nuclei and for quadrupolar spin systems. Variations of the simple experiment describe in earlier chapters that use pulsed dc fields are presented in Chapter VI

  12. NMR analog of Bell's inequalities violation test

    International Nuclear Information System (INIS)

    Souza, A M; Oliveira, I S; Sarthour, R S; Magalhaes, A; Teles, J; Azevedo, E R de; Bonagamba, T J

    2008-01-01

    In this paper, we present an analog of Bell's inequalities violation test for N qubits to be performed in a nuclear magnetic resonance (NMR) quantum computer. This can be used to simulate or predict the results for different Bell's inequality tests, with distinct configurations and a larger number of qubits. To demonstrate our scheme, we implemented a simulation of the violation of the Clauser, Horne, Shimony and Holt (CHSH) inequality using a two-qubit NMR system and compared the results to those of a photon experiment. The experimental results are well described by the quantum mechanics theory and a local realistic hidden variables model (LRHVM) that was specifically developed for NMR. That is why we refer to this experiment as a simulation of Bell's inequality violation. Our result shows explicitly how the two theories can be compatible with each other due to the detection loophole. In the last part of this work, we discuss the possibility of testing some fundamental features of quantum mechanics using NMR with highly polarized spins, where a strong discrepancy between quantum mechanics and hidden variables models can be expected

  13. NMR Analysis of Some Pentacycloundecanedione Derivatives

    African Journals Online (AJOL)

    NJD

    Although many authors have commented on the difficulty of ... coming these former difficulties. Cookson's dione 19,10 .... and 2.58 ppm) is the common factor and the positions of H-2. (2.94 ppm) .... Owing to advances in NMR technology, the.

  14. Proton NMR imaging in experimental ischemic infarction

    International Nuclear Information System (INIS)

    Buonanno, F.S.; Pykett, I.L.; Brady, T.J.; Vielma, J.; Burt, C.T.; Goldman, M.R.; Hinshaw, W.S.; Pohost, G.M.; Kistler, J.P.

    1983-01-01

    Proton nuclear magnetic resonance (NMR) images depict the distribution and concentration of mobile protons modified by the relaxation times T1 and T2. Using the steady-state-free-precession (SSFP) technique, serial coronal images were obtained sequentially over time in laboratory animals with experimental ischemic infarction. Image changes were evident as early as 2 hours after carotid artery ligation, and corresponded to areas of ischemic infarction noted pathologically. Resulting SSFP images in experimental stroke are contrasted to inversion-recovery NMR images in an illustrative patient with established cerebral infarction. Bulk T1 and T2 measurements were made in vitro in three groups of gerbils: normal, those with clinical evidence of infarction, and those clinically normal after carotid ligature. Infarcted hemispheres had significantly prolonged T1 and T2 (1.47 +/- .12 sec, 76.0 +/- 9.0 msec, respectively) when compared to the contralateral hemisphere (T1 . 1.28 +/- .05 sec, T2 . 58.7 +/- 3.9 msec) or to the other two groups. These data suggest that changes in NMR parameters occur and can be detected by NMR imaging as early as two hours after carotid artery ligation

  15. Hyperpolarized NMR Probes for Biological Assays

    Directory of Open Access Journals (Sweden)

    Sebastian Meier

    2014-01-01

    Full Text Available During the last decade, the development of nuclear spin polarization enhanced (hyperpolarized molecular probes has opened up new opportunities for studying the inner workings of living cells in real time. The hyperpolarized probes are produced ex situ, introduced into biological systems and detected with high sensitivity and contrast against background signals using high resolution NMR spectroscopy. A variety of natural, derivatized and designed hyperpolarized probes has emerged for diverse biological studies including assays of intracellular reaction progression, pathway kinetics, probe uptake and export, pH, redox state, reactive oxygen species, ion concentrations, drug efficacy or oncogenic signaling. These probes are readily used directly under natural conditions in biofluids and are often directly developed and optimized for cellular assays, thus leaving little doubt about their specificity and utility under biologically relevant conditions. Hyperpolarized molecular probes for biological NMR spectroscopy enable the unbiased detection of complex processes by virtue of the high spectral resolution, structural specificity and quantifiability of NMR signals. Here, we provide a survey of strategies used for the selection, design and use of hyperpolarized NMR probes in biological assays, and describe current limitations and developments.

  16. Structural Studies of Biological Solids Using NMR

    Science.gov (United States)

    Ramamoorthy, Ayyalusamy

    2011-03-01

    High-resolution structure and dynamics of biological molecules are important in understanding their function. While studies have been successful in solving the structures of water-soluble biomolecules, it has been proven difficult to determine the structures of membrane proteins and fibril systems. Recent studies have shown that solid-state NMR is a promising technique and could be highly valuable in studying such non-crystalline and non-soluble biosystems. I will present strategies to study the structures of such challenging systems and also about the applications of solid-state NMR to study the modes of membrane-peptide interactions for a better assessment of the prospects of antimicrobial peptides as substitutes to antibiotics in the control of human disease. Our studies on the mechanism of membrane disruption by LL-37 (a human antimicrobial peptide), analogs of the naturally occurring antimicrobial peptide magainin2 extracted from the skin of the African frog Xenopus Laevis, and pardaxin will be presented. Solid-state NMR experiments were used to determine the secondary structure, dynamics and topology of these peptides in lipid bilayers. Similarities and difference in the cell-lysing mechanism, and their dependence on the membrane composition, of these peptides will be discussed. Atomic-level resolution NMR structures of amyloidogenic proteins revealing the misfolding pathway and early intermediates that play key roles in amyloid toxicity will also be presented.

  17. Synthesis and NMR elucidation of novel pentacycloundecane ...

    African Journals Online (AJOL)

    NICO

    SYNTHESIS AND NMR ELUCIDATION OF NOVEL. PENTACYCLOUNDECANE DERIVED PEPTIDES. Rajshekhar Karpoormath, a. Oluseye K. Onajole, a. Thavendran Govender, b. Glenn E. M. Maguire, a and Hendrik G. Kruger a* a. School of Chemistry, University of KwaZulu-Natal, Durban 4001, South Africa b. School of ...

  18. The bar coil for NMR tomograph

    International Nuclear Information System (INIS)

    Bogorodzki, P.; Piatkowski, A.; Wasielewski, J.

    1995-01-01

    The bar coil (bi-planar) for the NMR tomograph, designed for medical diagnostics, has been described. The tests of coil shown that it generates good homogenous magnetic field in a big volume what results in improving of the signal-to-noise ratio

  19. NMR characterization of polymers: Review and update

    Science.gov (United States)

    NMR spectroscopy is a major technique for the characterization and analysis of polymers. A large number of methodologies have been developed in both the liquid and the solid state, and the literature has grown considerably (1-5). The field now covers a broad spectrum of activities, including polym...

  20. Some exercises in quantitative NMR imaging

    International Nuclear Information System (INIS)

    Bakker, C.J.G.

    1985-01-01

    The articles represented in this thesis result from a series of investigations that evaluate the potential of NMR imaging as a quantitative research tool. In the first article the possible use of proton spin-lattice relaxation time T 1 in tissue characterization, tumor recognition and monitoring tissue response to radiotherapy is explored. The next article addresses the question whether water proton spin-lattice relaxation curves of biological tissues are adequately described by a single time constant T 1 , and analyzes the implications of multi-exponentiality for quantitative NMR imaging. In the third article the use of NMR imaging as a quantitative research tool is discussed on the basis of phantom experiments. The fourth article describes a method which enables unambiguous retrieval of sign information in a set of magnetic resonance images of the inversion recovery type. The next article shows how this method can be adapted to allow accurate calculation of T 1 pictures on a pixel-by-pixel basis. The sixth article, finally, describes a simulation procedure which enables a straightforward determination of NMR imaging pulse sequence parameters for optimal tissue contrast. (orig.)

  1. Structures of Biomolecules by NMR Spectroscopy

    Indian Academy of Sciences (India)

    IAS Admin

    an edge over the X-ray method as it can be used to study biomolecules ... currently as an Associate. Professor. ... Such a wealth of data is made available to the NMR ... important step towards structural characterization of a biomolecule. Box 1.

  2. NMR blood vessel imaging method and apparatus

    International Nuclear Information System (INIS)

    Riederer, S.J.

    1988-01-01

    A high speed method of forming computed images of blood vessels based on measurements of characteristics of a body is described comprising the steps of: subjecting a predetermined body area containing blood vessels of interest to, successively, applications of a short repetition time (TR) NMR pulse sequence during the period of high blood velocity and then to corresponding applications during the period of low blood velocity for successive heart beat cycles; weighting the collected imaging data from each application of the NMR pulse sequence according to whether the data was acquired during the period of high blood velocity or a period of low blood velocity of the corresponding heart beat cycle; accumulating weighted imaging data from a plurality of NMR pulse sequences corresponding to high blood velocity periods and from a plurality of NMR pulse sequences corresponding to low blood velocity periods; subtracting the weighted imaging data corresponding to each specific phase encoding acquired during the high blood velocity periods from the weighted imaging data for the same phase encoding corresponding to low blood velocity periods in order to compute blood vessel imaging data; and forming an image of the blood vessels of interest from the blood vessel imaging data

  3. Recent Advances in Targeted and Untargeted Metabolomics by NMR and MS/NMR Methods

    Energy Technology Data Exchange (ETDEWEB)

    Bingol, Kerem

    2018-04-18

    Metabolomics has made significant progress in multiple fronts in the last 18 months. This minireview aimed to give an overview of these advancements in the light of their contribution to targeted and untargeted metabolomics. New computational approaches have emerged to overcome manual absolute quantitation step of metabolites in 1D 1H NMR spectra. This provides more consistency between inter-laboratory comparisons. Integration of 2D NMR metabolomics databases under a unified web server allowed very accurate identification of the metabolites that have been catalogued in these databases. For the remaining uncatalogued and unknown metabolites, new cheminformatics approaches have been developed by combining NMR and mass spectrometry. These hybrid NMR/MS approaches accelerated the identification of unknowns in untargeted studies, and now they are allowing to profile ever larger number of metabolites in application studies.

  4. Solid-state NMR spectroscopy on complex biomolecules

    NARCIS (Netherlands)

    Renault, M.A.M.; Cukkemane, A.A.; Baldus, M.

    2010-01-01

    Biomolecular applications of NMR spectroscopy are often merely associated with soluble molecules or magnetic resonance imaging. However, since the late 1970s, solid-state NMR (ssNMR) spectroscopy has demonstrated its ability to provide atomic-level insight into complex biomolecular systems ranging

  5. Polymeric proanthocyanidins 13C NMR studies of procyanidins

    Science.gov (United States)

    Lawrence J. Porter; Roger H. Newman; Lai Yeap Foo; Herbert Wong; Richard W. Hemingway

    1982-01-01

    Proanthocyanidin polymers have been shown to consist entirely of flavan-3-ol units by a combination of techniques including 13C n.m.r. spectroscopy. The 13C n.m.r. spectra of the polymers and related molecules are now considered in more detail. Prior to this study UC n.m.r. data has been published of procyanidins and...

  6. Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR

    Energy Technology Data Exchange (ETDEWEB)

    Schot, Gijs van der [Uppsala University, Laboratory of Molecular Biophysics, Department of Cell and Molecular Biology (Sweden); Bonvin, Alexandre M. J. J., E-mail: a.m.j.j.bonvin@uu.nl [Utrecht University, Faculty of Science – Chemistry, Bijvoet Center for Biomolecular Research (Netherlands)

    2015-08-15

    We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on unassigned NOE lists (Huang et al. in J Am Chem Soc 127:1665–1674, 2005b, doi: 10.1021/ja047109h 10.1021/ja047109h ). We compare the original submissions using a previous version of the server based on Rosetta version 2.6 with recalculated targets using the new R3FP fragment picker for fragment selection and implementing a new annotation of prediction reliability (van der Schot et al. in J Biomol NMR 57:27–35, 2013, doi: 10.1007/s10858-013-9762-6 10.1007/s10858-013-9762-6 ), both implemented in the CS-Rosetta3 WeNMR server. In this second round of CASD-NMR, the WeNMR CS-Rosetta server has demonstrated a much better performance than in the first round since only converged targets were submitted. Further, recalculation of all CASD-NMR targets using the new version of the server demonstrates that our new annotation of prediction quality is giving reliable results. Predictions annotated as weak are often found to provide useful models, but only for a fraction of the sequence, and should therefore only be used with caution.

  7. Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR

    International Nuclear Information System (INIS)

    Schot, Gijs van der; Bonvin, Alexandre M. J. J.

    2015-01-01

    We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on unassigned NOE lists (Huang et al. in J Am Chem Soc 127:1665–1674, 2005b, doi: 10.1021/ja047109h 10.1021/ja047109h ). We compare the original submissions using a previous version of the server based on Rosetta version 2.6 with recalculated targets using the new R3FP fragment picker for fragment selection and implementing a new annotation of prediction reliability (van der Schot et al. in J Biomol NMR 57:27–35, 2013, doi: 10.1007/s10858-013-9762-6 10.1007/s10858-013-9762-6 ), both implemented in the CS-Rosetta3 WeNMR server. In this second round of CASD-NMR, the WeNMR CS-Rosetta server has demonstrated a much better performance than in the first round since only converged targets were submitted. Further, recalculation of all CASD-NMR targets using the new version of the server demonstrates that our new annotation of prediction quality is giving reliable results. Predictions annotated as weak are often found to provide useful models, but only for a fraction of the sequence, and should therefore only be used with caution

  8. Effects of sample preparation conditions on biomolecular solid-state NMR lineshapes

    Energy Technology Data Exchange (ETDEWEB)

    Jakeman, David L.; Mitchell, Dan J.; Shuttleworth, Wendy A.; Evans, Jeremy N.S. [Washington State University, Department of Biochemistry and Biophysics (United States)

    1998-10-15

    Sample preparation conditions with the 46 kDa enzyme complex of 5-enolpyruvyl-shikimate-3-phosphate (EPSP) synthase, shikimate-3-phosphate (S3P) and glyphosate (GLP) have been examined in an attempt to reduce linewidths in solid-state NMR spectra. The linewidths of {sup 13}P resonances associated with enzyme bound S3P and GLP in the lyophilized ternary complex have been reduced to 150 {+-} 12 Hz and 125 {+-} 7 Hz respectively, by a variety of methods involving additives and freezing techniques.

  9. Cys-Ph-TAHA: a lanthanide binding tag for RDC and PCS enhanced protein NMR

    International Nuclear Information System (INIS)

    Peters, Fabian; Maestre-Martinez, Mitcheell; Leonov, Andrei; Kovačič, Lidija; Becker, Stefan; Boelens, Rolf; Griesinger, Christian

    2011-01-01

    Here we present Cys-Ph-TAHA, a new nonadentate lanthanide tag for the paramagnetic labelling of proteins. The tag can be easily synthesized and is stereochemically homogenous over a wide range of temperatures, yielding NMR spectra with a single set of peaks. Bound to ubiquitin, it induced large residual dipolar couplings and pseudocontact shifts that could be measured easily and agreed very well with the protein structure. We show that Cys-Ph-TAHA can be used to label large proteins that are biochemically challenging such as the Lac repressor in a 90 kDa ternary complex with DNA and inducer.

  10. First NMR Experiments in the Hybrid, 40T and beyond: A challenge to traditional NMR instrumentation

    Science.gov (United States)

    Reyes, Arneil P.

    2001-03-01

    The recent commissioning of the continuous 45T hybrid magnet at NHMFL has opened new horizon for science but carried with it new challenges that forced NMR spectroscopists to reevaluate the traditional approach to NMR instrumentation. Very recently, a world record frequency at 1.5GHz has been achieved, signaling the new era of NMR probe designs that may someday blur the distinction between the classic NMR and millimeter-wave spectroscopies. No longer can we ignore stray capacitances and exposed leads in the terrain where every millimeter of cable counts. The challenge brought about by ever increasing fields and consequently, frequency, requirements has stimulated ingenuity among scientists. This is eased by accelerated growth in RF communications and computing technologies that made available advanced devices with more speed, power, bandwidth, noise immunity, flexibility, and complexity in small space at very low costs. Utilization of these devices have been paramount consideration in cutting-edge designs at NHMFL for Condensed Matter NMR and will be described in this talk. I will also discuss a number of first >33T NMR experiments to date utilizing the strength of the field to expose, as well as to induce occurrence of, new physical phenomena in condensed matter and which resulted in better understanding of the physics of materials. This work has been a result of continuing collaboration with P. L Kuhns, W. G. Moulton, W. P. Halperin (NU), and W. G. Clark (UCLA). The NHMFL is supported through the National Science Foundation and the State of Florida.

  11. Direct 13C NMR Detection in HPLC Hyphenation Mode

    DEFF Research Database (Denmark)

    Wubshet, Sileshi Gizachew; Johansen, Kenneth; Nyberg, Nils

    2012-01-01

    Solid phase extraction (SPE) was introduced as a crucial step in the HPLC-SPE-NMR technique to enable online analyte enrichment from which proton-detected NMR experiments on submicrogram amounts from complex mixtures were possible. However, the significance of direct-detected (13)C NMR experiments...... application of HPLC-SPE-NMR analysis using direct-detected (13)C NMR spectra. HPLC column loading, accumulative SPE trappings, and the effect of different elution solvents were evaluated and optimized. A column loading of approximately 600 mug of a prefractionated triterpenoid mixture, six trappings...

  12. Use of NMR as an online sensor in industrial processes

    International Nuclear Information System (INIS)

    Andrade, Fabiana Diuk de

    2012-01-01

    Nuclear magnetic resonance (NMR) is one of the most versatile analytical techniques for chemical, biochemical and medical applications. Despite this great success, NMR is seldom used as a tool in industrial applications. The first application of NMR in flowing samples was published in 1951. However, only in the last ten years Flow NMR has gained momentum and new and potential applications have been proposed. In this review we present the historical evolution of flow or online NMR spectroscopy and imaging, and current developments for use in the automation of industrial processes. (author)

  13. Solid-state NMR basic principles and practice

    CERN Document Server

    Apperley, David C; Hodgkinson, Paul

    2014-01-01

    Nuclear Magnetic Resonance (NMR) has proved to be a uniquely powerful and versatile tool for analyzing and characterizing chemicals and materials of all kinds. This book focuses on the latest developments and applications for "solid-state" NMR, which has found new uses from archaeology to crystallography to biomaterials and pharmaceutical science research. The book will provide materials engineers, analytical chemists, and physicists, in and out of lab, a survey of the techniques and the essential tools of solid-state NMR, together with a practical guide on applications. In this concise introduction to the growing field of solid-state nuclear magnetic resonance spectroscopy The reader will find: * Basic NMR concepts for solids, including guidance on the spin-1/2 nuclei concept * Coverage of the quantum mechanics aspects of solid state NMR and an introduction to the concept of quadrupolar nuclei * An understanding relaxation, exchange and quantitation in NMR * An analysis and interpretation of NMR data, with e...

  14. NMR shielding calculations across the periodic table: diamagnetic uranium compounds. 2. Ligand and metal NMR.

    Science.gov (United States)

    Schreckenbach, Georg

    2002-12-16

    In this and a previous article (J. Phys. Chem. A 2000, 104, 8244), the range of application for relativistic density functional theory (DFT) is extended to the calculation of nuclear magnetic resonance (NMR) shieldings and chemical shifts in diamagnetic actinide compounds. Two relativistic DFT methods are used, ZORA ("zeroth-order regular approximation") and the quasirelativistic (QR) method. In the given second paper, NMR shieldings and chemical shifts are calculated and discussed for a wide range of compounds. The molecules studied comprise uranyl complexes, [UO(2)L(n)](+/-)(q); UF(6); inorganic UF(6) derivatives, UF(6-n)Cl(n), n = 0-6; and organometallic UF(6) derivatives, UF(6-n)(OCH(3))(n), n = 0-5. Uranyl complexes include [UO(2)F(4)](2-), [UO(2)Cl(4)](2-), [UO(2)(OH)(4)](2-), [UO(2)(CO(3))(3)](4-), and [UO(2)(H(2)O)(5)](2+). For the ligand NMR, moderate (e.g., (19)F NMR chemical shifts in UF(6-n)Cl(n)) to excellent agreement [e.g., (19)F chemical shift tensor in UF(6) or (1)H NMR in UF(6-n)(OCH(3))(n)] has been found between theory and experiment. The methods have been used to calculate the experimentally unknown (235)U NMR chemical shifts. A large chemical shift range of at least 21,000 ppm has been predicted for the (235)U nucleus. ZORA spin-orbit appears to be the most accurate method for predicting actinide metal chemical shifts. Trends in the (235)U NMR chemical shifts of UF(6-n)L(n) molecules are analyzed and explained in terms of the calculated electronic structure. It is argued that the energy separation and interaction between occupied and virtual orbitals with f-character are the determining factors.

  15. Effects of NMR spectral resolution on protein structure calculation.

    Directory of Open Access Journals (Sweden)

    Suhas Tikole

    Full Text Available Adequate digital resolution and signal sensitivity are two critical factors for protein structure determinations by solution NMR spectroscopy. The prime objective for obtaining high digital resolution is to resolve peak overlap, especially in NOESY spectra with thousands of signals where the signal analysis needs to be performed on a large scale. Achieving maximum digital resolution is usually limited by the practically available measurement time. We developed a method utilizing non-uniform sampling for balancing digital resolution and signal sensitivity, and performed a large-scale analysis of the effect of the digital resolution on the accuracy of the resulting protein structures. Structure calculations were performed as a function of digital resolution for about 400 proteins with molecular sizes ranging between 5 and 33 kDa. The structural accuracy was assessed by atomic coordinate RMSD values from the reference structures of the proteins. In addition, we monitored also the number of assigned NOESY cross peaks, the average signal sensitivity, and the chemical shift spectral overlap. We show that high resolution is equally important for proteins of every molecular size. The chemical shift spectral overlap depends strongly on the corresponding spectral digital resolution. Thus, knowing the extent of overlap can be a predictor of the resulting structural accuracy. Our results show that for every molecular size a minimal digital resolution, corresponding to the natural linewidth, needs to be achieved for obtaining the highest accuracy possible for the given protein size using state-of-the-art automated NOESY assignment and structure calculation methods.

  16. DNA oligonucleotide conformations: high resolution NMR studies

    International Nuclear Information System (INIS)

    Mellema, J.-R.

    1984-01-01

    The present work describes a DNA double-helix model, which is well comparable with the models derived from fibre-diffraction studies. The model has a mononucleotide repeat with torsion angles in accordance with average geometries as derived from 1 H NMR studies. Special attention was paid to reduce the number of short H-H nonbonding contacts, which are abundantly present in the 'classical' fibre-diffraction models. Chapter 3 describes the first complete assignment of a 1 H NMR spectrum of a DNA tetramer, d(TAAT). Preliminary conformational data derived from the spectral parameters recorded at 27 0 C are given. A more detailed analysis employing temperature-dependence studies is given in Chapter 4. (Auth.)

  17. Some nitrogen-14 NMR studies in solids

    Energy Technology Data Exchange (ETDEWEB)

    Pratum, T.K.

    1983-11-01

    The first order quadrupolar perturbation of the /sup 14/N NMR spectrum yields information regarding the static and dynamic properties of the surrounding electronic environment. Signal to noise problems caused by long /sup 14/N longitudinal relaxation times (T/sub 1/) and small equilibrium polarizations are reduced by rotating frame cross polarization (CP) experiments between /sup 14/N and /sup 1/H. Using quadrupolar echo and CP techniques, the /sup 14/N quadrupolar coupling constants (e/sup 2/qQ/h) and asymmetry parameters (eta) have been obtained for a variety of tetraalkylammonium compounds by observation of their quadrupolar powder patterns at various temperatures. For choline chloride and iodide the /sup 14/N NMR powder patterns exhibit the effects of anisotropic molecular motion, while choline bromide spectra show no such effects.

  18. Fully automated system for pulsed NMR measurements

    International Nuclear Information System (INIS)

    Cantor, D.M.

    1977-01-01

    A system is described which places many of the complex, tedious operations for pulsed NMR experiments under computer control. It automatically optimizes the experiment parameters of pulse length and phase, and precision, accuracy, and measurement speed are improved. The hardware interface between the computer and the NMR instrument is described. Design features, justification of the choices made between alternative design strategies, and details of the implementation of design goals are presented. Software features common to all the available experiments are discussed. Optimization of pulse lengths and phases is performed via a sequential search technique called Uniplex. Measurements of the spin-lattice and spin-spin relaxation times and of diffusion constants are automatic. Options for expansion of the system are explored along with some of the limitations of the system

  19. Exploring the limits to spatially resolved NMR

    Energy Technology Data Exchange (ETDEWEB)

    Gaedke, Achim; Nestle, Nikolaus [TU Darmstadt, Institute of Condensed Matter Physics (Germany)

    2010-07-01

    Recent advances in MRI have demonstrated resolutions down to 1 {mu}m. Magnetic resonance force microscopy has the potential to reach sensitivity for single nuclear spins. Given these numbers, in vivo imaging of single cells or even biomacromolecules may seem possible. However, for in vivo applications, there are fundamental differences in the contrast mechanisms compared to MRI at macroscopic scales as the length scale of of molecular self-diffusion exceeds that of the spatial resolution on the NMR time scale. Those effects - which are fundamentally different from the echo attenuation in field gradient NMR - even may lead to general limitations on the spatial resolution achievable in aqueous systems with high water content. In our contribution, we explore those effects on a model system in a high-resolution stray-field imaging setup. In addition to experimental results, simulations based on the Bloch-Torrey equation are presented.

  20. Recent topics in NMR imaging and MRI

    International Nuclear Information System (INIS)

    Watanabe, Tokuko

    2002-01-01

    NMR and NMR imaging (MRI) are finding increasing use not only in the clinical and medical fields, but also in material, physicochemical, biological, geological, industrial and environmental applications. This short review is limited to two topics: new techniques and pulse sequences and their application to non-clinical fields that may have clinical application; and new trends in MR contrast agents. The former topic addresses pulse sequence and data analysis; dynamics such as diffusion, flow, velocity and velocimetry; chemometrics; pharmacological agents; and chemotherapy; the latter topic addresses contrast agents (CA) sensitive to biochemical activity; CA based on water exchange; molecular interactions and stability of CA; characteristics of emerging CA; superparamagnetic CA; and macromolecular CA. (author)

  1. Some nitrogen-14 NMR studies in solids

    International Nuclear Information System (INIS)

    Pratum, T.K.

    1983-11-01

    The first order quadrupolar perturbation of the 14 N NMR spectrum yields information regarding the static and dynamic properties of the surrounding electronic environment. Signal to noise problems caused by long 14 N longitudinal relaxation times (T 1 ) and small equilibrium polarizations are reduced by rotating frame cross polarization (CP) experiments between 14 N and 1 H. Using quadrupolar echo and CP techniques, the 14 N quadrupolar coupling constants (e 2 qQ/h) and asymmetry parameters (eta) have been obtained for a variety of tetraalkylammonium compounds by observation of their quadrupolar powder patterns at various temperatures. For choline chloride and iodide the 14 N NMR powder patterns exhibit the effects of anisotropic molecular motion, while choline bromide spectra show no such effects

  2. NMR dispersion measurement of dynamic nuclear polarization

    International Nuclear Information System (INIS)

    Davies, K.; Cox, S.F.J.

    1978-01-01

    The feasibility of monitoring dynamic nuclear polarization from the NMR dispersive susceptibility is examined. Two prototype instruments are tested in a polarized proton target using organic target material. The more promising employs a tunnel diode oscillator, inside the target cavity, and should provide a precise polarization measurement working at a frequency far enough from the main resonance for the disturbance of the measured polarization to be negligible. Other existing methods for measuring target polarization are briefly reviewed. (author)

  3. Structure of high-resolution NMR spectra

    CERN Document Server

    Corio, PL

    2012-01-01

    Structure of High-Resolution NMR Spectra provides the principles, theories, and mathematical and physical concepts of high-resolution nuclear magnetic resonance spectra.The book presents the elementary theory of magnetic resonance; the quantum mechanical theory of angular momentum; the general theory of steady state spectra; and multiple quantum transitions, double resonance and spin echo experiments.Physicists, chemists, and researchers will find the book a valuable reference text.

  4. NMR of 1,2-dioxiquinolines

    International Nuclear Information System (INIS)

    Figueroa Villar, Jose Daniel; Santos, N.L. dos

    1993-01-01

    Several derivates of quinoline are known for presenting pharmacological activity as antibiotics and anti-parasites, from which an important group are the antibiotics for the treatment of malaria and infections of the urinary tract. This work presents the structures and the NMR spectra of three new derivates of quinoline. These compounds are being tested as possible antibiotics for the treatment of urinary infections caused by Escherichia coli which are extremely resistant to other types of antibiotics

  5. 31-P NMR spectroscopy in radiotherapy

    International Nuclear Information System (INIS)

    Kiricuta, I.C.; Schmitt, W.G.H.; Beyer, H.K.

    1987-01-01

    Results suggest 31-P NMR spectroscopy to allow a discrimination between good and bad blood supply to the tumour owing to different metabolic behaviour and to furnish important information on tumour response to radiotherapy just a few hours after the application of a relatively low dose. Spectroscopy showed the radiation-sensitive tumour cells to behave relatively uniformly after radiotherapy suggesting this behaviour to be interpreted as therapeutical effectiveness. (orig./SHA) [de

  6. 3D Reconstruction of NMR Images

    Directory of Open Access Journals (Sweden)

    Peter Izak

    2007-01-01

    Full Text Available This paper introduces experiment of 3D reconstruction NMR images scanned from magnetic resonance device. There are described methods which can be used for 3D reconstruction magnetic resonance images in biomedical application. The main idea is based on marching cubes algorithm. For this task was chosen sophistication method by program Vision Assistant, which is a part of program LabVIEW.

  7. Characterization of functional polymers by NMR

    International Nuclear Information System (INIS)

    Neto, Oscar H.S. A.S.; San Gil, Rosane A.S.; Nakayama, T.; Costa Neto, Claudio

    1993-01-01

    Several synthetic polymers are used in the chemical analysis of complexes mixtures aiming to extract certain specific functional groups for further identification. This work describes the utilization of NMR in the characterization of one of the above mentioned compounds which will be used as reagent for the synthesis of another compound of the same type, which will be further used in the chemical analysis of alcohols and phenols. The methodology is described. The results are described and discussed

  8. NMR characteristics of rat mammary tumors

    International Nuclear Information System (INIS)

    Osbakken, M.; Kreider, J.; Taczanowsky, P.

    1984-01-01

    12 rats were injected intradermally with 13762A rat mammary adenocarcinoma (1 x 10/sup 6/ cells). 3 rats died before completion of the study and 2 rat had tumor regression; the first 3 were excluded from data analysis. NMR imaging with a 1.5K gauss resistive magnet at 2, 3, 4, and 5 weeks after injection demonstrated increasing tumor mass. Saturation recovery (SR), inversion recovery (IR), and spin echo (SE) pulse sequence images and T/sub 1/ calculation were done for tumor characterization. (Tumor size was too small to identify at 2 weeks.) 3 rats were sacrificed after the last 3 imaging periods for histological studies, done to distinguish solid tumor mass from necrosis. Planimetry of tumor areas showed that as tumors grew in size, the ratio of necrotic area to area of solid tumor increased (week 3 = .3 +- .11; week 4 = .45 +- .07; week 5 = .51 +- 05); simultaneous calculated T/sub 1/ values also increased (week 3 = .35 +- .15; week 4 = .45 +- .06; week 5 = .42 +- 03). Qualitative NMR image T/sub 1/ values also increased as evidenced by progression of SR and IR tumor image intensity from very bright compared to the rest of the body at week 3 to less intense than other structures at week 5. These findings indicate that change in T/sub 1/ may be secondary to the pathophysiological change in the tumor (the increasing in necrosis, associated with increased free water). Thus, the range of T/sub 1/ values obtained in tumors in this study (and in previous studies) may be due to change in tumor physiology and anatomy. Careful correlation of histological with NMR data may allow ultimate use of NMR relaxation characteristics for determination of the physiological state of tumors

  9. 43Ca NMR in solid state

    Science.gov (United States)

    Bellot, P.-V.; Trokiner, A.; Zhdanov, Yu.; Yakubovskii, A.

    1998-02-01

    In this paper we show that 43Ca is a suitable NMR probe to study the properties of high-Tc superconducting oxides. In the normal state, we report the temperature and doping dependencies of the spin susceptibility measured by 43Ca NMR. In the superconducting state and more exactly in the mixed state, by analysing 43Ca NMR linewidth, we have studied the magnetic induction distribution due to the presence of vortices and deduced λ, the penetration depth. Dans cet article, on montre que l'isotope 43 du calcium est une bonne sonde RMN pour l'étude des propriétés des oxydes supraconducteurs à haute température. Dans l'état normal, par la détermination du déplacement de la raie, en fonction de la température, on accède à la variation thermique de la susceptibilité de spin. Dans l'état supraconducteur et plus particulièrement dans l'état mixte, la largeur de raie RMN permet d'étudier la distribution d'induction magnétique due à la présence des vortex et de déterminer λ, la longueur de pénétration.

  10. Automatic maximum entropy spectral reconstruction in NMR

    International Nuclear Information System (INIS)

    Mobli, Mehdi; Maciejewski, Mark W.; Gryk, Michael R.; Hoch, Jeffrey C.

    2007-01-01

    Developments in superconducting magnets, cryogenic probes, isotope labeling strategies, and sophisticated pulse sequences together have enabled the application, in principle, of high-resolution NMR spectroscopy to biomolecular systems approaching 1 megadalton. In practice, however, conventional approaches to NMR that utilize the fast Fourier transform, which require data collected at uniform time intervals, result in prohibitively lengthy data collection times in order to achieve the full resolution afforded by high field magnets. A variety of approaches that involve nonuniform sampling have been proposed, each utilizing a non-Fourier method of spectrum analysis. A very general non-Fourier method that is capable of utilizing data collected using any of the proposed nonuniform sampling strategies is maximum entropy reconstruction. A limiting factor in the adoption of maximum entropy reconstruction in NMR has been the need to specify non-intuitive parameters. Here we describe a fully automated system for maximum entropy reconstruction that requires no user-specified parameters. A web-accessible script generator provides the user interface to the system

  11. Phosphorus NMR of isolated perfused morris hepatomas

    International Nuclear Information System (INIS)

    Graham, R.A.; Meyer, R.A.; Brown, T.R.; Sauer, L.A.

    1986-01-01

    The authors are developing techniques for the study of perfused solid tumors by NMR. Tissue-isolated solid hepatomas were grown to 1-2 cm diameter as described previously. The arterial supply was isolated and the tumors perfused (0.5 - 1.0 ml/min) in vitro at 25 C with a 15% suspension of red blood cells in Krebs-Henseliet solution. 31 P-NMR spectra were acquired at 162 MHz in a specially-designed NMR probe using a solenoidal coil. Intracellular pH (monitored from the chemical shift of inorganic phosphate) and ATP levels were stable for up to 6 hrs during perfusion. During 30 min of global ischemia, ATP decreased by 75% and pH fell from 7.0 to 6.7. These changes were reversed by 1 hr reperfusion. In addition to ATP and phosphate, the spectra included a large resonance due to phosphomonoesters, as well as peaks consistent with glycerylphosphocholine, glyceryl-phosphoethanolamine, phosphocreatine, NAD, and UDPG. However, the most novel feature of the spectra was the presence of an unidentified peak in the phosphonate region (+ 16.9 ppm). The peak was not present in spectra of muscle, liver, brain, kidney, or fat tissues excised from the same animals. They are presently attempting to identify the compound that gives rise to this peak and to establish its metabolic origin

  12. Solid state NMR study of cumbaru flour

    International Nuclear Information System (INIS)

    Nogueira, Jose S.; Bathista, Andre L.B.S.; Silva, Emerson O.; Priante Filho, Nicolau; Tavares, Maria I.B.

    2001-01-01

    The polysaccharide obtained by seed of Dipteryx alata Vog, has been characterised by 13 C solid state, using the basic routine techniques, like MAS and CPMAS and by the proton spin-lattice relaxation time in the rotating frame parameter (T 1 H ρ). Knowing that the chemical structure and molecular dynamic are extremely necessary route to obtain information on the polysaccharides, this work contributes to the classification of the seed containing in the cumbaru fruit to get response on its application. To obtain the initial responses for our purposes some solid state NMR techniques were chosen. The CPMAS 13 C NMR spectrum of the polysaccharide was investigated to know if it has some crystallinity. The MAS 13 C NMR spectrum showed the presence of domains with distinct molecular mobility, because these domains will differ basically in the distribution size and chain packing. The variable contact time experiment was used to analyse the distribution form of 13 C decays, which give us more information about sample heterogeneity. The T 1 H ρHr values were obtained from the variable contact time and by delayed contact time experiment, because these parameter indicate the order of polysaccharides. From the values of this parameter, we found that this polysaccharide is completely non-ordered. (author)

  13. NMR measurement of bitumen at different temperatures.

    Science.gov (United States)

    Yang, Zheng; Hirasaki, George J

    2008-06-01

    Heavy oil (bitumen) is characterized by its high viscosity and density, which is a major obstacle to both well logging and recovery. Due to the lost information of T2 relaxation time shorter than echo spacing (TE) and interference of water signal, estimation of heavy oil properties from NMR T2 measurements is usually problematic. In this work, a new method has been developed to overcome the echo spacing restriction of NMR spectrometer during the application to heavy oil (bitumen). A FID measurement supplemented the start of CPMG. Constrained by its initial magnetization (M0) estimated from the FID and assuming log normal distribution for bitumen, the corrected T2 relaxation time of bitumen sample can be obtained from the interpretation of CPMG data. This new method successfully overcomes the TE restriction of the NMR spectrometer and is nearly independent on the TE applied in the measurement. This method was applied to the measurement at elevated temperatures (8-90 degrees C). Due to the significant signal-loss within the dead time of FID, the directly extrapolated M0 of bitumen at relatively lower temperatures (viscosity, the extrapolated M0 of bitumen at over 60 degrees C can be reasonably assumed to be the real value. In this manner, based on the extrapolation at higher temperatures (> or = 60 degrees C), the M0 value of bitumen at lower temperatures (index (HI), fluid content and viscosity were evaluated by using corrected T2.

  14. Rhodopsin-lipid interactions studied by NMR.

    Science.gov (United States)

    Soubias, Olivier; Gawrisch, Klaus

    2013-01-01

    The biophysical properties of the lipid matrix are known to influence function of integral membrane proteins. We report on a sample preparation method for reconstitution of membrane proteins which uses porous anodic aluminum oxide (AAO) filters with 200-nm-wide pores of high density. The substrate permits formation of tubular, single membranes that line the inner surface of pores. One square centimeter of filter with a thickness of 60μm yields on the order of 500cm(2) of solid-supported single bilayer surface, sufficient for NMR studies. The tubular bilayers are free of detergent, fully hydrated, and accessible for ligands from one side of the membrane. The use of AAO filters greatly improves reproducibility of the reconstitution process such that the influence of protein on lipid order parameters can be studied with high resolution. As an example, results for the G protein-coupled receptor of class A, bovine rhodopsin, are shown. By (2)H NMR order parameter measurements, it is detected that rhodopsin insertion elastically deforms membranes near the protein. Furthermore, by (1)H saturation-transfer NMR under conditions of magic angle spinning, we demonstrate detection of preferences in interactions of rhodopsin with particular lipid species. It is assumed that function of integral membrane proteins depends on both protein-induced elastic deformations of the lipid matrix and preferences for interaction of the protein with particular lipid species in the first layer of lipids surrounding the protein. Copyright © 2013 Elsevier Inc. All rights reserved.

  15. Principles of high resolution NMR in solids

    CERN Document Server

    Mehring, Michael

    1983-01-01

    The field of Nuclear Magnetic Resonance (NMR) has developed at a fascinating pace during the last decade. It always has been an extremely valuable tool to the organic chemist by supplying molecular "finger print" spectra at the atomic level. Unfortunately the high resolution achievable in liquid solutions could not be obtained in solids and physicists and physical chemists had to live with unresolved lines open to a wealth of curve fitting procedures and a vast amount of speculations. High resolution NMR in solids seemed to be a paradoxon. Broad structure­ less lines are usually encountered when dealing with NMR in solids. Only with the recent advent of mUltiple pulse, magic angle, cross-polarization, two-dimen­ sional and multiple-quantum spectroscopy and other techniques during the last decade it became possible to resolve finer details of nuclear spin interactions in solids. I have felt that graduate students, researchers and others beginning to get involved with these techniques needed a book which trea...

  16. Nuclear magnetic resonance apparatus having semitoroidal RF coil for use in topical NMR and NMR imaging

    International Nuclear Information System (INIS)

    Fukushima, E.; Assink, R.A.; Roeder, S.B.W.; Gibson, A.A.V.

    1984-01-01

    An improved nuclear magnetic resonance (NMR) apparatus for use in topical magnetic resonance (TMR) spectroscopy and other remote sensing NMR applications includes a semitoroidal radio frequency (rf) coil. The semitoroidal rf coil produces an effective alternating magnetic field at a distance from the poles of the coil, to enable NMR measurements to be taken from selected regions inside an object, particularly human and other living subjects. The semitoroidal rf coil is relatively insensitive to magnetic interference from metallic objects located behind the coil, thereby rendering the coil particularly suited for use in both conventional and superconducting NMR magnets. The semitoroidal NMR coil can be constructed so that it emits little or no excess rf electric field associated with the rf magnetic field, thus avoiding adverse effects due to dielectric heating of the sample or to any other electric field interactions. The coil may be combined with a like orthogonal coil and suitably driven to provide a circularly polarised field; or it may be used in conjunction with a concentrically nested smaller semitoroidal coil to move the maximum field further from the coil assembly. (author)

  17. CcpNmr AnalysisAssign: a flexible platform for integrated NMR analysis

    Energy Technology Data Exchange (ETDEWEB)

    Skinner, Simon P.; Fogh, Rasmus H. [University of Leicester, Department of Molecular and Cell Biology, Leicester Institute for Structural- and Chemical Biology (United Kingdom); Boucher, Wayne [University of Cambridge, Department of Biochemistry (United Kingdom); Ragan, Timothy J.; Mureddu, Luca G.; Vuister, Geerten W., E-mail: gv29@le.ac.uk [University of Leicester, Department of Molecular and Cell Biology, Leicester Institute for Structural- and Chemical Biology (United Kingdom)

    2016-10-15

    NMR spectroscopy is an indispensably powerful technique for the analysis of biomolecules under ambient conditions, both for structural- and functional studies. However, in practice the complexity of the technique has often frustrated its application by non-specialists. In this paper, we present CcpNmr version-3, the latest software release from the Collaborative Computational Project for NMR, for all aspects of NMR data analysis, including liquid- and solid-state NMR data. This software has been designed to be simple, functional and flexible, and aims to ensure that routine tasks can be performed in a straightforward manner. We have designed the software according to modern software engineering principles and leveraged the capabilities of modern graphics libraries to simplify a variety of data analysis tasks. We describe the process of backbone assignment as an example of the flexibility and simplicity of implementing workflows, as well as the toolkit used to create the necessary graphics for this workflow. The package can be downloaded from www.ccpn.ac.uk/v3-software/downloads http://www.ccpn.ac.uk/v3-software/downloads and is freely available to all non-profit organisations.

  18. CcpNmr AnalysisAssign: a flexible platform for integrated NMR analysis

    International Nuclear Information System (INIS)

    Skinner, Simon P.; Fogh, Rasmus H.; Boucher, Wayne; Ragan, Timothy J.; Mureddu, Luca G.; Vuister, Geerten W.

    2016-01-01

    NMR spectroscopy is an indispensably powerful technique for the analysis of biomolecules under ambient conditions, both for structural- and functional studies. However, in practice the complexity of the technique has often frustrated its application by non-specialists. In this paper, we present CcpNmr version-3, the latest software release from the Collaborative Computational Project for NMR, for all aspects of NMR data analysis, including liquid- and solid-state NMR data. This software has been designed to be simple, functional and flexible, and aims to ensure that routine tasks can be performed in a straightforward manner. We have designed the software according to modern software engineering principles and leveraged the capabilities of modern graphics libraries to simplify a variety of data analysis tasks. We describe the process of backbone assignment as an example of the flexibility and simplicity of implementing workflows, as well as the toolkit used to create the necessary graphics for this workflow. The package can be downloaded from www.ccpn.ac.uk/v3-software/downloads http://www.ccpn.ac.uk/v3-software/downloads and is freely available to all non-profit organisations.

  19. Guiding automated NMR structure determination using a global optimization metric, the NMR DP score

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Yuanpeng Janet, E-mail: yphuang@cabm.rutgers.edu; Mao, Binchen; Xu, Fei; Montelione, Gaetano T., E-mail: gtm@rutgers.edu [Rutgers, The State University of New Jersey, Department of Molecular Biology and Biochemistry, Center for Advanced Biotechnology and Medicine, and Northeast Structural Genomics Consortium (United States)

    2015-08-15

    ASDP is an automated NMR NOE assignment program. It uses a distinct bottom-up topology-constrained network anchoring approach for NOE interpretation, with 2D, 3D and/or 4D NOESY peak lists and resonance assignments as input, and generates unambiguous NOE constraints for iterative structure calculations. ASDP is designed to function interactively with various structure determination programs that use distance restraints to generate molecular models. In the CASD–NMR project, ASDP was tested and further developed using blinded NMR data, including resonance assignments, either raw or manually-curated (refined) NOESY peak list data, and in some cases {sup 15}N–{sup 1}H residual dipolar coupling data. In these blinded tests, in which the reference structure was not available until after structures were generated, the fully-automated ASDP program performed very well on all targets using both the raw and refined NOESY peak list data. Improvements of ASDP relative to its predecessor program for automated NOESY peak assignments, AutoStructure, were driven by challenges provided by these CASD–NMR data. These algorithmic improvements include (1) using a global metric of structural accuracy, the discriminating power score, for guiding model selection during the iterative NOE interpretation process, and (2) identifying incorrect NOESY cross peak assignments caused by errors in the NMR resonance assignment list. These improvements provide a more robust automated NOESY analysis program, ASDP, with the unique capability of being utilized with alternative structure generation and refinement programs including CYANA, CNS, and/or Rosetta.

  20. NMR-based metabonomic studies reveal changes in the biochemical profile of plasma and urine from pigs fed high fibre rye bread

    DEFF Research Database (Denmark)

    Bertram, Hanne C.; Bach Knudsen, Knud E.; Serena, Anja

    2006-01-01

    This study presents an NMR-based metabonomic approach to elucidate the overall endogenous biochemical effects of a wholegrain diet. Two diets with similar levels of dietary fibre and macronutrients, but with contrasting levels of wholegrain ingredients, were prepared from wholegrain rye (wholegrain...... diet (WGD)) and non-wholegrain wheat (non-wholegrain diet (NWD)) and fed to four pigs in a crossover design. Plasma samples were collected after 7 d on each diet, and 1H NMR spectra were acquired on these. Partial least squares regression discriminant analysis (PLS-DA) on spectra obtained for plasma...

  1. PARAssign-paramagnetic NMR assignments of protein nuclei on the basis of pseudocontact shifts

    Energy Technology Data Exchange (ETDEWEB)

    Skinner, Simon P., E-mail: skinnersp@chem.leidenuniv.nl [Leiden University, Gorlaeus Laboratories, Leiden Institute of Chemistry (Netherlands); Moshev, Mois, E-mail: mois@monomon.me [Leiden University, Leiden Institute of Advanced Computer Science (Netherlands); Hass, Mathias A. S., E-mail: hassmas@chem.leidenuniv.nl; Ubbink, Marcellus, E-mail: m.ubbink@chem.leidenuniv.nl [Leiden University, Gorlaeus Laboratories, Leiden Institute of Chemistry (Netherlands)

    2013-04-15

    The use of paramagnetic NMR data for the refinement of structures of proteins and protein complexes is widespread. However, the power of paramagnetism for protein assignment has not yet been fully exploited. PARAssign is software that uses pseudocontact shift data derived from several paramagnetic centers attached to the protein to obtain amide and methyl assignments. The ability of PARAssign to perform assignment when the positions of the paramagnetic centers are known and unknown is demonstrated. PARAssign has been tested using synthetic data for methyl assignment of a 47 kDa protein, and using both synthetic and experimental data for amide assignment of a 14 kDa protein. The complex fitting space involved in such an assignment procedure necessitates that good starting conditions are found, both regarding placement and strength of paramagnetic centers. These starting conditions are obtained through automated tensor placement and user-defined tensor parameters. The results presented herein demonstrate that PARAssign is able to successfully perform resonance assignment in large systems with a high degree of reliability. This software provides a method for obtaining the assignments of large systems, which may previously have been unassignable, by using 2D NMR spectral data and a known protein structure.

  2. High resolution NMR spectroscopy of nanocrystalline proteins at ultra-high magnetic field

    International Nuclear Information System (INIS)

    Sperling, Lindsay J.; Nieuwkoop, Andrew J.; Lipton, Andrew S.; Berthold, Deborah A.; Rienstra, Chad M.

    2010-01-01

    Magic-angle spinning (MAS) solid-state NMR (SSNMR) spectroscopy of uniformly- 13 C, 15 N labeled protein samples provides insight into atomic-resolution chemistry and structure. Data collection efficiency has advanced remarkably in the last decade; however, the study of larger proteins is still challenged by relatively low resolution in comparison to solution NMR. In this study, we present a systematic analysis of SSNMR protein spectra acquired at 11.7, 17.6 and 21.1 Tesla ( 1 H frequencies of 500, 750, and 900 MHz). For two protein systems-GB1, a 6 kDa nanocrystalline protein and DsbA, a 21 kDa nanocrystalline protein-line narrowing is demonstrated in all spectral regions with increasing field. Resolution enhancement is greatest in the aliphatic region, including methine, methylene and methyl sites. The resolution for GB1 increases markedly as a function of field, and for DsbA, resolution in the C-C region increases by 42%, according to the number of peaks that can be uniquely picked and integrated in the 900 MHz spectra when compared to the 500 MHz spectra. Additionally, chemical exchange is uniquely observed in the highest field spectra for at least two isoleucine Cδ1 sites in DsbA. These results further illustrate the benefits of high-field MAS SSNMR spectroscopy for protein structural studies.

  3. Knowns and unknowns in metabolomics identified by multidimensional NMR and hybrid MS/NMR methods

    Energy Technology Data Exchange (ETDEWEB)

    Bingol, Kerem; Brüschweiler, Rafael

    2017-02-01

    Metabolomics continues to make rapid progress through the development of new and better methods and their applications to gain insight into the metabolism of a wide range of different biological systems from a systems biology perspective. Customization of NMR databases and search tools allows the faster and more accurate identification of known metabolites, whereas the identification of unknowns, without a need for extensive purification, requires new strategies to integrate NMR with mass spectrometry, cheminformatics, and computational methods. For some applications, the use of covalent and non-covalent attachments in the form of labeled tags or nanoparticles can significantly reduce the complexity of these tasks.

  4. Direct Comparison of 19F qNMR and 1H qNMR by Characterizing Atorvastatin Calcium Content

    Directory of Open Access Journals (Sweden)

    Yang Liu

    2016-01-01

    Full Text Available Quantitative nuclear magnetic resonance (qNMR is a powerful tool in measuring drug content because of its high speed, sensitivity, and precision. Most of the reports were based on proton qNMR (1H qNMR and only a few fluorine qNMR (19F qNMR were reported. No research has been conducted to directly compare the advantage and disadvantage between these two methods. In the present study, both 19F and 1H qNMR were performed to characterize the content of atorvastatin calcium with the same internal standard. Linearity, precision, and results from two methods were compared. Results showed that 19F qNMR has similar precision and sensitivity to 1H qNMR. Both methods generate similar results compared to mass balance method. Major advantage from 19F qNMR is that the analyte signal is with less or no interference from impurities. 19F qNMR is an excellent approach to quantify fluorine-containing analytes.

  5. 13C-NMR assignment, structure, and dynamics of deoxyoligonucleotides

    International Nuclear Information System (INIS)

    Zanatta, N.; Borer, P.N.; Levy, G.C.

    1986-01-01

    The unique spectral properties of 13 C-NMR for studying nucleic acids and some of the important features of 13 C-NMR in oligonucleotide studies are demostrated. The main difficulty in studying oligonucleotides by 13 C-NMR and recent improvements in NMR instrumentation and advances in oligonucleotide synthesis are presented. The high resolution 13 C-NMR spectra, T 1 relaxation times and NOEs were measured for duplex of the self-complementary oligo-DNAs: d(CG) 3 and d(GGTATACC) are studied. The target of this study is to developed a systematic 13 C-NMR spectral assignment and to investigate the structure and dynamics of these two sequences by this techniques. (M.J.C.) [pt

  6. A primer to nutritional metabolomics by NMR spectroscopy and chemometrics

    DEFF Research Database (Denmark)

    Savorani, Francesco; Rasmussen, Morten Arendt; Mikkelsen, Mette Skau

    2013-01-01

    This paper outlines the advantages and disadvantages of using high throughput NMR metabolomics for nutritional studies with emphasis on the workflow and data analytical methods for generation of new knowledge. The paper describes one-by-one the major research activities in the interdisciplinary...... metabolomics platform and highlights the opportunities that NMR spectra can provide in future nutrition studies. Three areas are emphasized: (1) NMR as an unbiased and non-destructive platform for providing an overview of the metabolome under investigation, (2) NMR for providing versatile information and data...... structures for multivariate pattern recognition methods and (3) NMR for providing a unique fingerprint of the lipoprotein status of the subject. For the first time in history, by combining NMR spectroscopy and chemometrics we are able to perform inductive nutritional research as a complement to the deductive...

  7. Structural study of the membrane protein MscL using cell-free expression and solid-state NMR

    Science.gov (United States)

    Abdine, Alaa; Verhoeven, Michiel A.; Park, Kyu-Ho; Ghazi, Alexandre; Guittet, Eric; Berrier, Catherine; Van Heijenoort, Carine; Warschawski, Dror E.

    2010-05-01

    High-resolution structures of membrane proteins have so far been obtained mostly by X-ray crystallography, on samples where the protein is surrounded by detergent. Recent developments of solid-state NMR have opened the way to a new approach for the study of integral membrane proteins inside a membrane. At the same time, the extension of cell-free expression to the production of membrane proteins allows for the production of proteins tailor made for NMR. We present here an in situ solid-state NMR study of a membrane protein selectively labeled through the use of cell-free expression. The sample consists of MscL (mechano-sensitive channel of large conductance), a 75 kDa pentameric α-helical ion channel from Escherichia coli, reconstituted in a hydrated lipid bilayer. Compared to a uniformly labeled protein sample, the spectral crowding is greatly reduced in the cell-free expressed protein sample. This approach may be a decisive step required for spectral assignment and structure determination of membrane proteins by solid-state NMR.

  8. Characterization and quantification of N-(3-aminopropyl)-N-dodecyl-1,3-propanediamine biocide by NMR, HPLC/MS and titration techniques.

    Science.gov (United States)

    Mondin, Andrea; Bogialli, Sara; Venzo, Alfonso; Favaro, Gabriella; Badocco, Denis; Pastore, Paolo

    2014-01-01

    The present paper reports the determination of the tri-amine N-(3-aminopropyl)-N-dodecyl-1,3-propanediamine (TA) present in a raw material called LONZABAC used to formulate various, widely used commercial biocides. The active principle, TA, is present in LONZABAC together with other molecules at lower concentration levels. Three independent analytical approaches, namely solution NMR spectroscopy, liquid chromatography coupled to high resolution mass spectrometry (LC/HRMS) and acid-base titration in mixed solvent, were used to overcome the problem of the non-availability of the active principle as high purity standard. NMR analysis of raw material, using a suitable internal standard, evidenced in all analyzed lots the presence of the active principle, the N-dodecyl-1,3-propanediamine (DA) and the n-dodecylamine (MA) and the absence of non-organic, NMR-inactive species. NMR peak integration led to a rough composition of the MA:DA:TA as 1:9:90. The LC/HRMS analysis allowed the accurate determination of DA and MA and confirmed in all samples the presence of the TA, which was estimated by difference: MA=1.4±0.3%, DA=11.1±0.7%, TA=87.5±1.3%. The obtained results were used to setup an easy, rapid and cheap acid-base titration method able to furnish a sufficiently accurate evaluation of the active principle both in the raw material and in diluted commercial products. For the raw material the results were: TA+MA=91.1±0.8% and DA-MA=8.9±0.8%, statistically coherent with LC/MS ones. The LC/MS approach demonstrated also its great potentialities to recognize trace of the biocide components both in environmental samples and in the formulated commercial products. Copyright © 2013 Elsevier Ltd. All rights reserved.

  9. Evaluation of the fuel rod integrity in PWR reactors from the spectrometric analysis of the primary coolant; Avaliacao da integridade de varetas combustiveis em reatores PWR a partir da analise espectrometrica da agua do primario

    Energy Technology Data Exchange (ETDEWEB)

    Monteiro, Iara Arraes

    1999-02-15

    The main objective of this thesis is to provide a better comprehension of the phenomena involved in the transport of fission products, from the fuel rod to the coolant of a PWR reactor. To achieve this purpose, several steps were followed. Firstly, it was presented a description of the fuel elements and the main mechanisms of fuel rod failure, indicating the most important nuclides and their transport mechanisms. Secondly, taking both the kinetic and diffusion models for the transport of fission products as a basis, a simple analytical and semi-empirical model was developed. This model was also based on theoretical considerations and measurements of coolant's activity, according to internationally adopted methodologies. Several factors are considered in the modelling procedures: intrinsic factors to the reactor itself, factors which depend on the reactor's operational mode, isotope characteristic factors, and factors which depend on the type of rod failure. The model was applied for different reactor's operational parameters in the presence of failed rods. The main conclusions drawn from the analysis of the model's output are relative to the variation on the coolant's water activity with the fuel burnup, the linear operation power and the primary purification rate and to the different behaviour of iodine and noble gases. The model was saturated from a certain failure size and showed to be unable to distinguish between a single big fail and many small ones. (author)

  10. Evaluation of the contribution of contamination of radiotherapy room surfaces in the measure of exposure rate of radioiodine therapy patients; Avaliacao da contribuicao da contaminacao de superficies do quarto terapeutico na medida da taxa de exposicao de pacientes de radioiodoterapia

    Energy Technology Data Exchange (ETDEWEB)

    Campos, Rafael Ferreira

    2015-07-01

    The contamination of radiotherapy room surfaces is significant and the measures of patient exposure rate are held on the fourth dependencies, relevant questions are raised: the background radiation of the room stay high due to surface contamination, may interfere with the rate of patient exposure at the time of its release? The monitoring site is important to determine whether the patient will be released? The value of the deal activity and the clinical condition of the patient may increase the contamination, influencing the monitoring results? This paper aims to conduct a quantitative analysis of surface contamination of the contribution of therapeutic room at the time is monitored exposure rate from inpatient. Measurements were made regarding the hospitalization of 32 patients with different doses administered activity, age and of both genders. The measurements were performed in the therapeutic rooms at the hospital Brotherhood Santa Casa de Misericordia de Sao Paulo. Exposure rate measurements were performed at the center of the room at 1 meter of the patient on the day of its release. After his release and prior to decontamination, measurements were performed at predetermined landmarks within the therapeutic room. The results revealed that on average background radiation, high due to surface contamination contributes only 2% of the patient dose rate. It can be considered that even with influence of contamination of surfaces, this is insignificant to determine if the patient may or may not be released. This study suggests that the site in which monitoring occurs exposure rate of the patient should not be decisive for liberation thereof. (author)

  11. NMR examinations of the facial skeleton. Pt. 1

    International Nuclear Information System (INIS)

    Grodd, W.; Lenz, M.; Baumann, R.; Schroth, G.

    1984-01-01

    The resolution of NMR and CT was compared using axial sections of the normal anatomic structures of the facial skeleton. Is was shown that NMR was superior in differentiating muscles, tonsils, mucosa, lymph nodes and blood vessels. The demonstration of bone and its differentiation from air-containing spaces is often difficult. Metallic, non-ferromagnetic dental fillings, which cause serious artefacts on CT, do not after NMR. (orig.) [de

  12. NMR as a probe metabolic disorders in disease and treatment

    Energy Technology Data Exchange (ETDEWEB)

    Yushmanov, Victor E [Russian Academy of Sciences, Moscow (Russian Federation). Inst. of Chemical Physics

    1994-12-31

    The effects of malignant tumors, chemical and physical factors (toxic agents, ionizing radiation) as well as of their treatment on tissue metabolism were studied by NMR imaging. The importance of NMR is highlighted since it enables to a better understanding of molecular mechanisms of diseases and therapeutic interventions, in addition to the analysis of metabolic disorders in human beings. Combined with the studies of experimental animal pathologies, may constitute a base for new types of NMR-diagnosis in vivo 10 refs.

  13. Fluid-Rock Characterization and Interactions in NMR Well Logging

    Energy Technology Data Exchange (ETDEWEB)

    Hirasaki, George J.; Mohanty, Kishore K.

    2003-02-10

    The objective of this project was to characterize the fluid properties and fluid-rock interactions that are needed for formation evaluation by NMR well logging. The advances made in the understanding of NMR fluid properties are summarized in a chapter written for an AAPG book on NMR well logging. This includes live oils, viscous oils, natural gas mixtures, and the relation between relaxation time and diffusivity.

  14. NMR-Fragment Based Virtual Screening: A Brief Overview.

    Science.gov (United States)

    Singh, Meenakshi; Tam, Benjamin; Akabayov, Barak

    2018-01-25

    Fragment-based drug discovery (FBDD) using NMR has become a central approach over the last twenty years for development of small molecule inhibitors against biological macromolecules, to control a variety of cellular processes. Yet, several considerations should be taken into account for obtaining a therapeutically relevant agent. In this review, we aim to list the considerations that make NMR fragment screening a successful process for yielding potent inhibitors. Factors that may govern the competence of NMR in fragment based drug discovery are discussed, as well as later steps that involve optimization of hits obtained by NMR-FBDD.

  15. Optimization and practical implementation of ultrafast 2D NMR experiments

    Energy Technology Data Exchange (ETDEWEB)

    Queiroz Junior, Luiz H. K., E-mail: professorkeng@gmail.com [Universidade Federal de Sao Carlos (UFSC), SP (Brazil). Departamento de Quimica; Universidade Federal de Goias (UFGO), Goiania, GO (Brazil). Inst. de Quimica; Ferreira, Antonio G. [Universidade Federal de Sao Carlos (UFSC), SP (Brazil). Departamento de Quimica; Giraudeau, Patrick [Universite de Nantes (France). CNRS, Chimie et Interdisciplinarite: Synthese, Analyse, Modelisation

    2013-09-01

    Ultrafast 2D NMR is a powerful methodology that allows recording of a 2D NMR spectrum in a fraction of second. However, due to the numerous non-conventional parameters involved in this methodology its implementation is no trivial task. Here, an optimized experimental protocol is carefully described to ensure efficient implementation of ultrafast NMR. The ultrafast spectra resulting from this implementation are presented based on the example of two widely used 2D NMR experiments, COSY and HSQC, obtained in 0.2 s and 41 s, respectively. (author)

  16. Straightforward and complete deposition of NMR data to the PDBe

    International Nuclear Information System (INIS)

    Penkett, Christopher J.; Ginkel, Glen van; Velankar, Sameer; Swaminathan, Jawahar; Ulrich, Eldon L.; Mading, Steve; Stevens, Tim J.; Fogh, Rasmus H.; Gutmanas, Aleksandras; Kleywegt, Gerard J.; Henrick, Kim; Vranken, Wim F.

    2010-01-01

    We present a suite of software for the complete and easy deposition of NMR data to the PDB and BMRB. This suite uses the CCPN framework and introduces a freely downloadable, graphical desktop application called CcpNmr Entry Completion Interface (ECI) for the secure editing of experimental information and associated datasets through the lifetime of an NMR project. CCPN projects can be created within the CcpNmr Analysis software or by importing existing NMR data files using the CcpNmr FormatConverter. After further data entry and checking with the ECI, the project can then be rapidly deposited to the PDBe using AutoDep, or exported as a complete deposition NMR-STAR file. In full CCPN projects created with ECI, it is straightforward to select chemical shift lists, restraint data sets, structural ensembles and all relevant associated experimental collection details, which all are or will become mandatory when depositing to the PDB. Instructions and download information for the ECI are available from the PDBe web site at http://www.ebi.ac.uk/pdbe/nmr/deposition/eci.htmlhttp://www.ebi.ac.uk/pdbe/nmr/deposition/eci.html.

  17. NMR-Fragment Based Virtual Screening: A Brief Overview

    Directory of Open Access Journals (Sweden)

    Meenakshi Singh

    2018-01-01

    Full Text Available Fragment-based drug discovery (FBDD using NMR has become a central approach over the last twenty years for development of small molecule inhibitors against biological macromolecules, to control a variety of cellular processes. Yet, several considerations should be taken into account for obtaining a therapeutically relevant agent. In this review, we aim to list the considerations that make NMR fragment screening a successful process for yielding potent inhibitors. Factors that may govern the competence of NMR in fragment based drug discovery are discussed, as well as later steps that involve optimization of hits obtained by NMR-FBDD.

  18. NMR characteristics of low-grade glioma. Comparison with CT

    Energy Technology Data Exchange (ETDEWEB)

    Asato, Reinin; Tokuriki, Yasuhiko; Nakano, Yoshihisa; Itoh, Harumi; Torizuka, Kanji; Ueda, Tohru; Yamashita, Junkoh; Handa, Hajime

    1985-08-01

    Sixteen low-grade gliomas were evaluated both with nuclear magnetic resonance (NMR) imaging and with computed tomography (CT). In 13 cases (81%), the NMR images were much better in tissue contrast than the contrast-enhanced CT images. The tumors were shown as well-circumscribed oval lesions in the NMR, though they appeared as ill-defined, irregular, low-attenuation areas in the CT. The extent of the lesion, which was supposed to represent the active tumor tissue, was greater in the NMR than in the CT, because NMR tissue parameters (T/sub 1/, T/sub 2/) are more sensitive to pathological changes in brain tissue than is the X-ray attenuation coefficient. Though, in an optic glioma and a brain-stem astrocytoma, the CT with contrast enhancement displayed the contour of the mass as well as did NMR, it was inferior to the NMR in showing the cephalocaudal extension of the tumors. Calcification does not give a proton NMR signal under the present measuring conditions; thus the calcified cystic wall of a hypothalamic astrocytoma was displayed only in the CT images. In conclusion, the NMR imaging was apparently superior to contrast-enhanced CT in demonstrating the lesions due to low-grade glioma.

  19. Evaluation of pollution effects in transmission lines located in industrial areas; Avaliacao dos efeitos da poluicao em linhas de transmissao situadas em regiao industrial

    Energy Technology Data Exchange (ETDEWEB)

    Kanashiro, Arnaldo G.; Burani, Geraldo F. [Sao Paulo Univ., SP (Brazil). Inst. de Eletrotecnica e Energia; Nascimento, Iara R. [Eletricidade de Sao Paulo SA, SP (Brazil)

    1995-12-31

    This work aims to determinate a correlation between the pollution levels and electric power transmission lines maintenance procedures in order to establish the necessary procedures for specific pollution levels. The methodology is presented. The results obtained in field tests and bench scale tests are presented and discussed. The so called pollution equivalent is determined for each site of the transmission line studied and maintenance procedures are established 6 refs., 5 figs., 4 tabs.

  20. Evaluation of morphological changes of the skin after radiation-induced injury in Wistar rats;Avaliacao de alteracoes morfologicas da pele apos lesao radioinduzida em ratos Wistar

    Energy Technology Data Exchange (ETDEWEB)

    Andrade, Cherley Borba Vieira de

    2010-07-01

    The cancer covers a heterogeneous group of more than 100 diseases with different etiology and prognosis. Radiotherapy is one of the most commonly used treatment modalities, aiming at the destruction of cancer cells, using ionizing radiation. One of the limiting factors of radiotherapy is that radiation promotes the death of tumor cells in addition to injure healthy tissue neighboring the tumor, and may cause their death. Irradiation of the skin, accidental or for therapeutic purposes can trigger many injuries culminating in fibrosis, which implies functional alteration of the body. The evaluation of morphological effects associated with skin irradiation becomes essential to develop more effective radiation strategies and decreased morbidity; and in case of accidents, proper handling of the victim.Evaluate radio-induced dermal changes using a Wistar rats model irradiated with 10, 40 and 60Gy. Male Wistar rats, aged approximately three months, were pre-anesthetized with midazolam and xylazine and anesthetized with sodium pentobarbital, shaved in the back, immobilized on polystyrene support in the prone position and irradiated with doses of 10, 40 and 60 Gy, with 4MeV nominal energy electron beams. The skin was irradiated in a 3cm{sup 2} field, and used 0.5cm of tissue equivalent material, to obtain a homogeneous dose distribution. After irradiation, the animals remained on constant evaluation, and the lesions were recorded photographically. The animals were divided into groups and were killed on the irradiation day, 5, 10, 15, 25 and 100 days after irradiation. The skin was fixed in 10% formaldehyde; the samples were embedded in paraffin and cut. The sections were stained with hematoxylin-eosin, picrosirius red and immuno stained with antibody anti-TGF beta1. Another part of the tissue was fixed in 2.5% glutaraldehyde and processed for scanning electron microscopy. It was observed macroscopically the appearance of skin lesions similar to burns on the entire irradiated area. The optical microscope verified the early development of lesions in the 5 days group. After 10 days of irradiation it was already possible to see evidences of epidermal healing under the crust formed by the lesion. At 15 days after irradiation the tissue beneath the lesion had reconstructed epidermis. It was also observed the characteristics of tissue healing. It was also seen a significant polymorphonuclear cells infiltration. After 25 days at the higher doses the lesions remained, which did not occur at the lower dose, where the irradiated area of the animals were already completely healed. After 100 days of irradiation at 40Gy dose the wound was healed with the emergence of a well defined healed tissue. At the 60Gy dose, the lesion persisted in some animals, and in those that healing occurred the epidermis was a hypertrophied (acanthosis). It was visualized a tissue with their morphological aspect completely mis characterized, where it's possible to view a necrotic tissue. The results of the scanning electron microscopy analysis corroborate with the in optical microscopy findings, where it's possible to visualize the distortion of collagen fibers at the higher dosages. The results indicate that the used doses induced an important skin inflammatory process, activating the immune system. This fact leads to an increase in the expression of TGF beta1, one of the responsible for the increased production of extracellular matrix (ECM) by various cell types, mainly fibroblasts in injured tissues. Besides the increased expression of ECM, the TGF beta1 also promotes the inhibition of the degradation processes of the same. The intense expression of cytokines in irradiated skin can trigger the fibrosis process; consequently, affect the homeostasis of this organ due to the accumulation of ECM. (author)

  1. Evaluation of dosimetric effects caused by the table top of therapy; Avaliacao dos efeitos dosimetricos causados pelo tampo da mesa de tratamento

    Energy Technology Data Exchange (ETDEWEB)

    Camargo, Andre Vinicius de; Alvares, Bruno; Fioravante, Gustavo Donisete; Silva, Diego da Cunha Silveira Alves da; Giglioli, Milena; Batista, Felipe Placido; Silva, Lais Bueno da; Radicchi, Lucas Augusto [Hospital de Cancer de Barretos, SP (Brazil)

    2016-07-01

    The attenuation and bolus effect for two tables top from different manufacturers were investigated for 6MV photons. The bolus effect of couch was compared with 0,5cm bolus (water equivalent). Maximum attenuation found in Exact Couch table was 6,9% and the minimum was 0,63%. The rail of Exact Couch, for beam in 180 deg, was observed attenuation of 13,61%. The same way that for attenuation, the surface dose was different for each region of couch Exact Couch and for different components of iBeam evo. The percentage of the dose in the depth of 1,8 mm was greater for table top of Exact Couch (66,2%). The extender of table iBeam evo offered increase dose of 38,3% and it table top of 51,9% in the same depth. The bolus increased surface dose in 61,1%. The results of this study showed that table tops when in contact with surface of the patient may significantly increase surface dose and beam attenuation. (author)

  2. Evaluation of quality of tomographs of Rio de Janeiro state, Brazil; Avaliacao da qualidade dos tomografos do estado do Rio de Janeiro

    Energy Technology Data Exchange (ETDEWEB)

    Travassos, P.C.B.; Belem, V.R.; Magalhaes, L.A.; Almeida, C.E.A. de, E-mail: luisalexandregm@hotmail.com [Instituto de Radioprotecao e Dosimetria, (IRD/CNEN-RJ), Rio de Janeiro, RJ (Brazil). Lab. de Ciencias Radiologicas

    2014-07-01

    Computerized tomographs used in 56 institutions in the state of Rio de Janeiro were evaluated. Criteria of image quality and dosimetry were submitted. The results showed that some not performed optimize their protocols examinations or perform wrongly, which results in an increase in the dose received by patients, and an image in compromised quality. (author)

  3. Assessment of effect of chemical treatment to carnauba's fibers straw; Avaliacao do efeito de tratamento quimico as fibras da palha de carnauba

    Energy Technology Data Exchange (ETDEWEB)

    Carvalho, T.M.P. de; Carvalho, L.F.M.; Oliveira, R.R. de; Sousa, F.M.S. de; Sousa, R.C. de; Marques, J.R., E-mail: thaismarjore.pc@gmail.com [Instituto Federal de Educacao, Ciencia e Tecnologia do Piaui (IFPI), Teresina, PI (Brazil)

    2016-07-01

    The use of natural fibers in composite materials has been highlighted in the scientific field. However, its application in polymer matrices usually requires surface modifications. The objective of this work was to treat carnauba's straw fibers with NaOH 1 % and NaOH 5% solutions and measure the water absorption. We used the X-ray diffraction (XRD configuration “Bragg- Brentano) for verification of the crystalline phases and Fourier Transform Infrared Spectroscopy (FTIR) to identify functional groups. The alkali treatment allowed the solubilization of the hemicellulose and lignin without causing changes to cellulose, as indicated by FTIR spectrophotometry and by the increase in crystallinity content. The samples showed the typical peaks of constituents of the fiber. The natural fiber showed an average water absorption of 256 %; fiber treated with NaOH 1%, 315 %; and treated with NaOH 5%, 405 %. Therefore, it is evident improvement in hydrophilicity, fundamental aspect in the interaction fiber / matrix. (author)

  4. Morpho-functional study of ionizing radiation effects on the rabbits` femoral vein; Avaliacao morfofuncional do efeito da radiacao ionizante sobre a veia femoral. Estudo experimental em coelhos

    Energy Technology Data Exchange (ETDEWEB)

    Sakiyama, Mauro Yoshimitsu

    1996-12-31

    In this study we evaluate the effects of the ionizing radiation on the rabbits femoral vein. The samples of femoral vein were obtained from 56 New Zealand rabbits, male with ageing from 90 to 120 days, that were divided into 4 groups of 14 animals: one control group non-irradiated and three animal groups sacrificed 2 days, 14 days and 90 days after irradiation. In the three irradiated rabbits groups, each animal received the total dose 4000 cGy (rads) divided in 10 sessions of 400 cGy, a dose equivalent that utilized on clinical therapeutic. A morpho functional study of vein samples was carried out with: light microscopy: stained by hematoxin - eosin, Masson`s tricromic, and Verhoeff. Immunohistochemical: reactions of immunoperoxidase with monoclonal mouse anti-human endothelial cell factor CD-31 and anti-human Von Willebrand factor (factor VIII), to study the vein endothelium. Histomorphometry of elastic fiber system stained by Weigert`s resorcin-fuchsin with and without prior oxidation with oxone; for the study of mature, elaunin or pre-mature and oxytalan or young elastic fibers. Electronic microscopy: transmission and scanning. With the methodology utilized we observe changes in the femoral vein of the animals submitted to irradiation in relation to the control group, thus described: there is formation of vacuoles between the endothelium and the basal membrane, called sub endothelial vacuoles, in focal areas. The factor VIII and CD-31 endothelial antigens are preserved with no changes in their functions. Focal alterations are present in the endothelial surface with disorder in the setting and orientation of the endothelial cells. there is degeneration of the elastic fibers with significant decrease in their quantity in the stage, 2 days and 14 days after irradiation. There is increase in the quantity of elastic fibers in the late stage, 90 days after irradiation, tending to normality. In this present study, the changes described are not accompanied by venous thrombosis. (author) 101 refs., 22 figs., 2 tabs.

  5. Magnetic resonance imaging pre- and postoperative evaluation of tetralogy of Fallot; Avaliacao pre e pos-operatoria da tetralogia de Fallot por ressonancia magnetica

    Energy Technology Data Exchange (ETDEWEB)

    Bernardes, Renata Junqueira Moll; Simoes, Luiz Carlos [Instituto Nacional de Cardiologia (INC), Rio de Janeiro, RJ (Brazil). Servico de Cardiologia da Crianca e do Adolescente; Marchiori, Edson [Universidade Federal Fluminense, Niteroi, RJ (Brazil). Faculdade de Medicina. Dept. de Radiologia]. E-mail: edmarchiori@bol.com.br; Bernardes, Paulo Manuel de Barros; Gonzaga, Maria Beatriz Albano Monzo [Rede Labs/D' Or, Rio de Janeiro, RJ (Brazil)

    2004-08-01

    The purpose of this study was to assess the usefulness of magnetic resonance imaging (MRI) in the pre- and postoperative evaluation of patients with tetralogy of Fallot. Twenty patients aged 1 to 29 years were prospectively evaluated with black-blood and contrast-enhanced angiographic techniques, 11 with the classic form of tetralogy of Fallot and 9 with tetralogy of Fallot and pulmonary atresia. MRI studies provided adequate visualization of the aorta that was classified as dilated or not dilated, and definition of its position in all cases. The use of contrast-enhanced MR angiographic techniques provided excellent imaging of the main right and left pulmonary arteries. The results suggest that MRI, including contrast-enhanced angiography techniques, is a useful tool in the evaluation of patients with tetralogy of Fallot before and after cardiac surgery since it provides important anatomical information that is not always obtained with echocardiography. MRI can be considered an alternative to cardiac catheterization, particularly in the evaluation of the pulmonary vascular anatomy. (author)

  6. Evaluation of radon measuring technique using passive detector activated carbon; Avaliacao da tecnica de medicao do radonio utilizando detector passivo com carvao ativado

    Energy Technology Data Exchange (ETDEWEB)

    Ferreira, Paulo Roberto Rocha; Lessa, Edmilson de Lima; Oliveira, Evaldo Paulo de, E-mail: epoliveira@aluno.ird.gov.br [Instituto de Radioprotecao e Dosimetria, (IRD/CNEN-RJ), Rio de Janeiro, RJ (Brazil). Div. de Radioprotecao Ambiental e Ocupacional

    2014-07-01

    This study aims to evaluate the efficiency of measuring the radioactive gas Radon ({sup 222} Rn) with passive detector activated carbon. Alpha Guard, exposure chamber, air sampler, default font Radio, calibrator flow, flow adjuster, ducts drivers: For this, various equipment to make the measurement system as were used. An assembly of such equipment, with specific sequence was used allowing for more efficient exposure of passive detectors Radon gas. Twenty samples were heated to remove moisture and then stored in desiccator until the experiment were made. The exhibition was held passive dosimeters being removed from the chamber, and one hour after, subjected to analysis by gamma spectrometry in germanium (HPGe) for an hour. Subsequently, other measurements were made at scheduled times and sequential for one hour. The results were presented in report form and spectra, measures and graphs generated by Alpha Guard were also extracted. Finally we calculated the efficiency of the passive meter activated carbon. (author)

  7. Glass forming ability of the Al-Ce-Ni system; Avaliacao da capacidade de formacao vitrea do sistema Al-Ce-Ni

    Energy Technology Data Exchange (ETDEWEB)

    Triveno Rios, C. [Engenharia Mecanica, Universidade Federal de Mato Grosso, Rondonopolis, MT (Brazil)], e-mail: triveno@ufmt.br; Surinach, S.; Baro, M.D. [Departamento de Engenharia de Materiais - Universidade Federal de Sao Carlos, SP (Brazil); Bolfarini, C.; Botta, W.J.; Kiminami, C.S. [Departamento de Fisica da Universidade Autonoma de Barcelona, Bellaterra (Spain)

    2010-07-01

    In the present work, the glass forming ability (GFA) and its compositional dependence on Al-Ni-Ce system alloys were investigated in function of several thermal parameters. Rapidly quenched Al{sub 85}Ni{sub 15}-{sub X}Ce{sub X} (X=4,5,6,7,10), Al{sub 90}Ni{sub 5}Ce{sub 5}, Al{sub 89}Ni{sub 2}.{sub 4}Ce{sub 8}.{sub 6}, Al{sub 80}Ni{sub 15.6}Ce{sub 4}.{sub 4} and Al{sub 78}Ni{sub 18.5}Ce{sub 3.5} amorphous ribbons were produced by melt-spinning and the structural transformation during heating was studied using a combination of X-ray diffraction (XRD) and differential scanning calorimetry (DSC). The results showed that the GFA and the thermal stability in the Al-rich corner of Al- Ni-Ce system alloys were enhanced by increasing the solute content and specifically the Ce content (author)

  8. Morpho-functional study of ionizing radiation effects on the rabbits` femoral vein; Avaliacao morfofuncional do efeito da radiacao ionizante sobre a veia femoral. Estudo experimental em coelhos

    Energy Technology Data Exchange (ETDEWEB)

    Sakiyama, Mauro Yoshimitsu

    1995-12-31

    In this study we evaluate the effects of the ionizing radiation on the rabbits femoral vein. The samples of femoral vein were obtained from 56 New Zealand rabbits, male with ageing from 90 to 120 days, that were divided into 4 groups of 14 animals: one control group non-irradiated and three animal groups sacrificed 2 days, 14 days and 90 days after irradiation. In the three irradiated rabbits groups, each animal received the total dose 4000 cGy (rads) divided in 10 sessions of 400 cGy, a dose equivalent that utilized on clinical therapeutic. A morpho functional study of vein samples was carried out with: light microscopy: stained by hematoxin - eosin, Masson`s tricromic, and Verhoeff. Immunohistochemical: reactions of immunoperoxidase with monoclonal mouse anti-human endothelial cell factor CD-31 and anti-human Von Willebrand factor (factor VIII), to study the vein endothelium. Histomorphometry of elastic fiber system stained by Weigert`s resorcin-fuchsin with and without prior oxidation with oxone; for the study of mature, elaunin or pre-mature and oxytalan or young elastic fibers. Electronic microscopy: transmission and scanning. With the methodology utilized we observe changes in the femoral vein of the animals submitted to irradiation in relation to the control group, thus described: there is formation of vacuoles between the endothelium and the basal membrane, called sub endothelial vacuoles, in focal areas. The factor VIII and CD-31 endothelial antigens are preserved with no changes in their functions. Focal alterations are present in the endothelial surface with disorder in the setting and orientation of the endothelial cells. there is degeneration of the elastic fibers with significant decrease in their quantity in the stage, 2 days and 14 days after irradiation. There is increase in the quantity of elastic fibers in the late stage, 90 days after irradiation, tending to normality. In this present study, the changes described are not accompanied by venous thrombosis. (author) 101 refs., 22 figs., 2 tabs.

  9. Dynamic system for the evaluation of CIM monitoring and control techniques; Sistema dinamico para avaliacao de tecnicas de monitoracao e controle da CIM

    Energy Technology Data Exchange (ETDEWEB)

    Penna, Monica de Oliveira [PETROBRAS, Rio de Janeiro, RJ (Brazil). Centro de Pesquisas (CENPES). Biotecnologia e Ecossistemas]. E-mail: mpena@cenpes.petrobras.com.br; Baptista, Walmar; Brito, Rosane Fernandes de [PETROBRAS, Rio de Janeiro, RJ (Brazil). Centro de Pesquisas (CENPES). Tecnologia de Materiais, Equipamentos e Corrosao]. E-mails: walmar@cenpes.petrobras.com.br; rosanef@cenpes.petrobras.com.br; Silva, Edilson Domingos da; Nascimento, Juliana Rangel do [Fundacao Gorceix, Ouro Preto, MG (Brazil)]. E-mails: edilson@cenpes.petrobras.com.br; julianarn@cenpes.petrobras.com.br; Coutinho, Claudia M.L.M. [Universidade Federal Fluminense (UFF), Niteroi, RJ (Brazil). Inst. de Biologia. Dept. de Biologia Celular e Molecular

    2002-03-01

    In general, the two main problems associated to the water injection system for secondary petroleum recovery are the corrosion control and the decrease in solid injection in the reservoir. Corrosion problems in injection water systems may have abiotic as well as biotic causes, and the occurrence of reservoir plugs can result from the injection of particles (suspended solids as well as corrosion products), bacteria and fouling formation. Due to the need to implement a methodology for the evaluation of abiotic and biotic corrosive processes, monitoring techniques and MIC control in a dynamic system, an apparatus was built that simulates the characteristics of a water injection system. The apparatus allows monitoring and control of the parameters that, when varied, may influence the performance of the quality of the injected water. The dynamic system was designed to simulate as precisely as possible the conditions that allow the SRB and heterotrophic bacteria to create fouling in a water injection system. This article discusses the dynamic system, analytical methods and some preliminary results. (author)

  10. Evaluation of average glandular dose in digital and conventional systems of the mammography; Avaliacao da dose glandular media em sistemas digitais e convencionais de mamografia

    Energy Technology Data Exchange (ETDEWEB)

    Xavier, Aline C.S.; Barros, Vinicius S.M.; Khoury, Hellen J., E-mail: alinecx90@gmail.com, E-mail: vsmdbarros@gmail.com, E-mail: hjkhoury@gmail.com [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Energia Nuclear; Mello, Francisca A. de, E-mail: francissamello@yahoo.com.br [Hospital das Clinicas do Recife (HCR/UFPE), PE (Brazil)

    2014-07-01

    Mammography is currently the most effective method of diagnosis and detection of breast pathologies. The main interest in this kid of exam comes from the high incidence rate of breast cancer and necessity of high quality images for accurate diagnosis. Digital mammography systems have several advantages compared to conventional systems, however the use of digital imaging systems is not always integrated to an image acquisition protocol. Therefore, it is questionable if digital systems truly reduce the dose received by the patient, because many times is introduced in the clinics without optimization of the image acquisition protocols. The aim of this study is to estimate the value of incident air Kerma and average glandular dose (AGD) in patients undergoing conventional and digital mammography systems in Recife. This study was conducted with 650 patients in three hospitals. The value of incident air Kerma was estimated from the measurement of the yield of equipment and irradiation parameters used for each patient. From these results and using the methodology proposed by Dance et al. the value of the average glandular dose was calculated. The results obtained show that the lowest value of AGD was found with conventional screen-film system, indicating that the parameters for image acquisition with digital systems are not optimized. It was also observed that the institutions with digital systems use lower breast compression values than the conventional. (author)

  11. Assessment pozzolanicity waste red ceramics produced in Valley Assu / RN; Avaliacao da atividade pozolanica dos residuos de ceramica vermelha produzidos no Vale do Assu / RN

    Energy Technology Data Exchange (ETDEWEB)

    Palhares, Rodolfo de Azevedo; Pereira, Arthur Ruan da Silva; Cabral, Kleber Cavalcanti; Nobrega, Andreza Kelly Costa, E-mail: rodolfo.palhares@hotmail.com, E-mail: arthurruan_rn@hotmail.com, E-mail: kleber.cabral@ufersa.edu.br, E-mail: akcn123@hotmail.com [Universidade Federal Rural do Semi-Arido (UFERSA), Mossoro, RN (Brazil). Departamento de Ciencias Exatas

    2016-07-01

    It is known that both the cement industry as a ceramist contribute much to the generation of environmental impacts. Be the Co2 in the atmosphere, as well as the generation of excessive waste, reaching 20%. The objective of this study is to analyze the potential pozollanic of waste from the red ceramic industries Valley Assu / RN, in order that this material can be incorporated as alternative raw material in the manufacture of ecological and similar brick, replacing partially in its composition Portland cement. Thus contributing to reducing the environmental impact produced by both the ceramics industry, such as cement. To evaluate the efficiency of pozollanic material, it was made sample preparation and then the physico-chemical characterization. After performing tests, it was noticed that the material has the minimum requirements established in standard to be considered as pozollanic material. (author)

  12. Falling hammer use evaluation for hot deformation hardness testing; Avaliacao do uso de um martelo de queda, para a determinacao da resistencia a deformacao a quente

    Energy Technology Data Exchange (ETDEWEB)

    Beck, J.C.P.C.; Cauduro, Carlos R.; Schaeffer, Lirio [Rio Grande do Sul Univ., Porto Alegre, RS (Brazil)

    1990-12-31

    This work performs a evaluation of the characteristics hot leaking of a 8620 stainless steel, deformed at 870 deg C. The tools associated with the measurements was described and a comparison between the theoretical values and the values experimentally obtained from the performed tests. 5 figs., 3 refs.

  13. Magnetic resonance imaging of sella turcica: evaluation of patients with galactorrhea, amenorrhea and hyperprolactinemia; Ressonancia magnetica da sela turca: avaliacao de pacientes com galactorreia, amenorreia e hiperprolactinemia

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Alair Augusto Sarmet M.D. dos [Hospital Universitario Antonio Pedro, Niteroi, RJ (Brazil). Dept. de Radiologia; Moreira, Denise Madeira [Universidade Federal, Rio de Janeiro, RJ (Brazil). Faculdade de Medicina. Dept. de Radiologia; Andreiuolo, Pedro Angelo [Beneficencia Portuguesa de Niteroi, RJ (Brazil). Servico de Radiologia Santa Cruz Scan

    1999-08-01

    We have selected 135 cases of patients who have done magnetic resonance imaging of sella region, carried out from September, 1991 to August, 1996, who had galactorrhea (G), amenorrhea(A), and hyperprolactinemia (H), isolated or in association. The patients were divided in seven groups, according to the presence of these symptoms and signs. All examinations were made in a private clinic in the city of Rio de Janeiro, Brazil. Correlating these patients with the results of the magnetic resonance images, we found 57 micro adenomas, 31 normal examinations, 22 macro adenomas, 11 pituitary hyperplasias, 7 empty sella and 7 cases included in other aspects. The micro adenoma predominated in groups 1 (GAH), 2 (GH), 3 (HA) and 5 (H), that is, in all groups whose patients had hyperprolactinemia. In macro adenomas, a bright signal on T 1-weighted images indicates pituitary apoplexy with intratumoral hemorrhage. All in all, the magnetic resonance imaging is excellent method to be used in the evaluation of patients with changes in the hypothalamic-pituitary axis. (author)

  14. Evaluation of occupational exposure during the exploration and physical processing of monazite; Avaliacao das exposicoes ocupacionais durante as etapas de exploracao e beneficiamento fisico da monazita

    Energy Technology Data Exchange (ETDEWEB)

    Farias, Joao Torres de

    2006-07-01

    In Brazil the most important concentrations of monazite sands occur in the beaches and sandbanks that extend throughout the coast, from the State of Rio Grande do Norte down to the State of Rio Grande do Sul, Brazil. Nowadays, the most important Brazilian monazite concentrations - considered as being the fourth worldwide reservoir of rare-earth elements - are located at the north seacoast of the State of Rio de Janeiro, near Buena town. At this location the Brazilian Nuclear Industries - INB - manages an industrial complex for prospecting, mining and physical separation and concentration of monazite sands. Among the elements present at the monazite sands there are the radioelements thorium and uranium, which make the monazite sand a radioactive mineral. Monazite is constituted basically of 62% in TR{sub 2}0{sub 3} (rare-earth oxides), 5,5% of thorium in Th0{sub 2} (thorium oxide) and 0,25% of uranium in U{sub 3}0{sub 8} (uranium oxide). The general objective of the present work was to estimate the occupational doses at the industrial complex for prospecting, mining and physical separation and concentration of monazite sands located at Buena, at the north of the State of Rio de Janeiro. The occupational exposures occur mainly through the inhalation of airbone dust particles of mineraIs containing thorium and uranium, during the prospection and physical separation and concentration of monazite. To evaluate the impact of the occupational exposures during the physical separation and concentration of monazite, it was necessary to evaluate the effective equivalent doses due to thorium contamination of the air and the exposures due to the daughter radionuclides from the natural series of uranium and thorium. The results obtained at the present work showed that, although occupational doses are within the annual dose limits established by the Brazilian regulatory authority - CNEN - in some of the working places within the industrial complex the concentrations of radionuclides in air are above the maximum recommended levels. (author)

  15. Synthesis and preliminary evaluation of N-acylhydrazone compounds as antibacterial and antifungal agents; Sintese e avaliacao preliminar da atividade antibacteriana e antifungica de derivados N-acilidrazonicos

    Energy Technology Data Exchange (ETDEWEB)

    Cachiba, Thomas Haruo; Carvalho, Bruno Demartini; Carvalho, Diogo Teixeira [Universidade Federal de Alfenas, MG (Brazil). Fac. de Ciencias Farmaceuticas. Dept. de Alimentos e Medicamentos; Cusinato, Marina; Prado, Clara Gaviao; Dias, Amanda Latercia Tranches, E-mail: diogo.carvalho@unifal-mg.edu.br [Universidade Federal de Alfenas, MG (Brazil). Inst. de Ciencias Biomedicas

    2012-07-01

    We describe the synthesis and evaluation of N-acylhydrazone compounds bearing different electron-donating groups in one of its aromatic rings, obtained using a four-step synthetic route. IC{sub 50} values against pathogenic fungi and bacteria were determined by serial microdilution. Compounds showed low activity against Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa. By contrast, a derivative with a meta-oriented electron-donating group showed significant activity (IC50) against Candida albicans (17 {mu}M), C. krusei (34 {mu}M) and C. tropicalis (17 {mu}M). Results suggest this is a promising lead-compound for synthesis of potent antifungal agents. (author)

  16. Assessment of activity of nitrate-reducing bacterial souring control; Avaliacao da atividade de bacterias redutoras de nitrato no controle de acidificacao de reservatorios de petroleo

    Energy Technology Data Exchange (ETDEWEB)

    Sousa, Kally A. de; Cammarota, Magali C.; Servulo, Eliana F.C. [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Escola de Quimica

    2008-07-01

    The effect of nitrate addition in relation to NRB concentration was evaluated on biogenic H{sub 2}S generation in anaerobic microcosms with produced water. A 2{sup k} factorial experimental design was performed by using as response variables nitrate (NO{sub 3}{sup -}) and sulfate (SO{sub 4}{sup =}) consumption and nitrite (NO{sub 2}{sup -}) and sulfide (H{sub 2}S) production and as independent variables the SRB and NRB (10{sup 1} - 10{sup 7} MPN/mL) and NO{sub 3}{sup -} (127.5 - 727.5 mg/L) initial concentrations. Each condition was carried out under incubation at 30 deg C during 7, 14 and 28 days. The lowest sulfide production (0.4 - 0.8 mg/L) was achieved for 10{sup 4} MPN/mL of SRB and NRB and 427.5 mg/L nitrate. Also, a reduction of sulfide generation was obtained by nitrate addition when low SRB and NRB concentrations were established. In such condition, the produced sulfide is rather dependent of nitrate concentration. The increase of the NRB concentration has not resulted in the reduction of sulfide production, even when higher nitrate concentrations were used. (author)

  17. Assessment in dogs tympanic bulla, through virtual tomographic endoscopy; Avaliacao de bulas timpanicas em caes, por meio da endoscopia tomografica virtual

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Luciana Carandina da; Sabino, Emanuelle Guidugli, E-mail: lucianacarandina@uol.com.br [Universidade Estadual Paulista Julio de Mesquita Filho (UNESP), Botucatu, SP (Brazil). Faculdade de Medicina Veterinaria. Dept. de Reproducao Animal e Radiologia Veterinaria; Vulcano, Luiz Carlos; Machado, Vania Maria de Vasconcelos [Universidade Estadual Paulista Julio de Mesquita Filho (UNESP), Botucatu, SP (Brazil). Faculdade de Medicina Veterinaria

    2012-07-01

    Dogs usually have problems related to the auditory canal. For the diagnosis of these pathologies, it is necessary a physical examination and, in some cases radiographic examination and computed tomography. The tympanic bulla is not easily visualized radiographically, since there is many structures of the brain overlaying the image obtained. The computed tomography has been the technique of choice to assess this structure faithfully. A new alternative assessment of the tympanic bulla is tomographic virtual endoscopy, which allows an improvement of the image obtained through the virtual tomographic technique. This paper provides information on the use of computed tomography, and a new technique, tomographic virtual endoscopy, in order to make the improvement of these techniques, and prove the reliability of these changes in the diagnosis of ear canals of dogs. Therefore, we performed the computed tomography of the tympanic bulla on healthy animals, and later performed image reconstruction in three-dimensional (3D) mode for virtual endoscopy. (author)

  18. Photoluminescence evaluation of TiO{sub 2} synthesized by Pechini method; Avaliacao da fotoluminescencia do TiO{sub 2} sintetizado pelo metodo Pechini

    Energy Technology Data Exchange (ETDEWEB)

    Araujo, D.S.; Diniz, V.C.S.; Dantas, J.; Araujo, P.M.A.G.; Costa, A.C.F.M., E-mail: dagobertoufcg@gmail.com [Universidade Federal de Campina Grande (UFCG), PB (Brazil). Programa de Pos-Graduacao em Ciencia e Engenharia de Materiais; Viana, R.S.; Junior, S.A. [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. Quimica Fundamental; Torquato, R.A. [Universidade Federal da Paraiba (UFPB), Joao Pessoa, PB (Brazil). Dept. de Engenharia de Materiais

    2017-07-15

    Titanium dioxide (TiO{sub 2}) stands out for use in various applications mainly due to its properties of thermal and chemical stability and its excellent optical properties. However, these properties are dependent on the type and phase morphology, which is related to the TiO{sub 2} processing method. Thus, this paper proposed to synthesize TiO{sub 2} nanoparticles by polymeric precursor method with different polymorphs, and evaluate the influence of these phases in the photoluminescent properties. For this, the stoichiometric molar proportions of citric acid:metallic cations of 1:1, 2:1, 3:1, 4:1 and 5:1 were investigated. The nanoparticles were characterized by X-ray diffraction (XRD), infrared spectroscopy, textural analysis, scanning electron microscopy (SEM), excitation and emission spectroscopy and determination of the band gap by UV-Vis diffuse reflectance spectroscopy. The presence of anatase and rutile was confirmed by XRD in different proportions for each sample. The agglomerate size increased with the citric acid/metal cations ratio as observed by SEM. Concerning photoluminescence, the maximum intensity in the emission spectrum occurred at the wavelength of 533 nm for the 3:1 sample and the maximum intensity in the excitation spectrum occurred for the 2:1 sample at the wavelength of 451 nm. (author)

  19. Radiographic and tomographic study of the elbow joint in dogs; Avaliacao morfologica e morfometrica da articulacao umerorradioulnar em caes atraves de exames radiograficos e por tomografia computadorizada

    Energy Technology Data Exchange (ETDEWEB)

    Sendyk-Grunkraut, Alessandra; Martin, Claudia M.; Souza, Alexandre N.A.; Patricio, Geni Cristina F.; Lorigados, Carla A.B.; Matera, Julia M.; Fonseca-Pinto, Ana C.B.C., E-mail: anacarol@usp.br [Universidade de Sao Paulo (FMVZ/USP), SP (Brazil). Faculdade de Medicina Veterinaria e Zootecnia

    2017-02-15

    Elbow dysplasia disease includes an united anconeal process, fragmented medial coronoid process, osteochondrosis of humeral trochlea, articular incongruity and degenerative joint disease. The aim of this study was to present detailed morphologic and morphometric aspects of the elbow joint in dog in clinical and correlate with radiographic and tomographic (CT) exam. Inter-observer variation for articular incongruity measurements by CT, comparative analysis in the radiographic exam, angle in ulnar notch and its comparative analysis between radiographic and tomographic agreement examination in 44 elbow of dogs with different ages were evaluated. The statistics analyses included the kappa coefficient and interclass correlation and Fischer's test and McNemar's test. It was evidenced that individual performance of each radiographic incidence had poor agreement with the tomographic exam, suggesting that the accomplishment of more than two radiograph views are needed. There was no agreement between the three evaluators in the ulnar notch angle at radiographic and tomographic exams. However, there was good/moderate agreement for articular incongruity measurement in the sagittal plane between evaluators. It was possible to conclude that none of the five radiographic incidences was better than the others for radiographic analysis because each incidence had a better identification of a particular elbow compartment; measurements at the tomographic exam to evaluate radioulnar incongruity had no reproductiveness in the frontal plane, but in sagittal plan had a good/moderate agreement between observers and the angle in ulnar notch presented no repeatability at radiographic exam and no reproductiveness at tomographic exam. (author)

  20. Evaluation of impact strength of polyamide 6/bentonite clay nanocomposites; Avaliacao da resistencia mecanica sob impacto de nanocompositos de poliamida 6/argila bentonitica

    Energy Technology Data Exchange (ETDEWEB)

    Paz, Rene A.; Leite, Amanda M.D.; Medeirosa, Vanessa da N., E-mail: rene@cct.ufcg.edu.b [Universidade Federal de Campina Grande (UFCG), PB (Brazil). Curso de Pos-Graduacao em Ciencia e Engenharia de Materiais; Araujo, Edcleide M.; Melo, Tomas J.A. [Universidade Federal de Campina Grande (UFCG), PB (Brazil). Dept. de Engenharia de Materiais; Pessan, Luiz A. [Universidade Federal de Sao Carlos (DEMa/UFSCAR), SP (Brazil). Dept. de Engenharia de Materiais

    2010-07-01

    Nanocomposites of polymer/clay have had much attention in recent years, particularly those developed with layered silicates due to the need of engineering materials more efficient than pure polymers for certain applications. The level of exfoliation of layered silicates in crystalline structure of polymer matrices has been studied and has been observed that they affect the crystalline behavior and the physical and mechanical properties. In this study, nanocomposites of polyamide 6 were obtained by the melt intercalation method, using a regional bentonite modified with a quaternary ammonium salt in an amount of 3% by weight. XRD results showed that incorporation of salt among the layers of clay, making it organophilic and obtaining exfoliated and/or partially exfoliated structures. The impact properties of the nanocomposites showed inferior in relation to pure polyamide, in other words, lost of toughness. (author)

  1. Assessment and epidemiology of Chagas' disease in patients treated in Araguaina - Tocantins; Avaliacao e epidemiologia da cardiopatia chagasica em pacientes atendidos em Araguaina - Tocantins

    Energy Technology Data Exchange (ETDEWEB)

    Correa, Valeria Rita

    2010-07-01

    Chagas disease (AD) was described by Carlos Chagas in 1909. It is caused by a parasite T. cruzi, transmitted by bugs, by blood transfusion, vertical and orally. The DC has two phases: acute and chronic. The evolution to the cardiac form occurs in about 30% of chronic cases and is the largest cause of mortality in chronic Chagas disease. The aim of this study was to Chagas' disease in patients of Tocantins, compared with other heart patients and asymptomatic from the standpoint of non-invasive exams using radiant energies such as echocardiography and ECG and RX. The descriptive study included 80 patients, 20 chronic form of Chagas disease, 20 indeterminate, 20 with other heart diseases, and 20 controls. There was a prevalence of 9.5% of chagasic patients treated in outpatient cardiology at Araguaina Tocantins, and 7.3% in chronic and 2.21% in the indeterminate. Of the chronic patients in the study 50% had mega esophagus and megacolon 4 (20%). Most patients had no family history of AD, nor was a smoker or drinker. Major electrocardiographic abnormalities found refer to driving. The evaluation of ICT, the chronic chagasic showed that increased by 40% of patients, 40% had esophageal changes and 20% of patients had megacolon s. The echocardiogram was abnormal in 42%). 27% of patients had EF below 55% changed. Changes in segmental contractility and Asynchrony septum were found in 80% of chronic Chagas disease. In 80% of the patients was observed diastolic dysfunction. The valvular changes occurred in 75%. Electrocardiographic abnormalities occurred in 80% of patients with CCC, while the other heart had ECG changes. Arterial hypertension had an incidence of 45% in patients with CCC and 40% in FCI. The systolic and diastolic ventricular dysfunction was more prevalent in groups that had an abnormal ECG and arrhythmia. Observed that the group of chagasic decreased ejection fraction is correlated to a higher incidence of arrhythmias besides diastolic dysfunction and related increased atrio-left, ICT correlates with LV size and EF and LA. The abnormal ECG also are related to the dysfunction. (author)

  2. Assessment of natural radioactivity in wall paints of commercial use in Brazil; Avaliacao da radioatividade natural em tintas de uso comercial no Brasil

    Energy Technology Data Exchange (ETDEWEB)

    Fonseca, Leandro Milhomens da

    2016-11-01

    Natural radioactivity in soils, rocks and construction materials, due to {sup 40}K and the natural series of {sup 232}Th and {sup 2}'3{sup 8}U, is the main contribution to external exposure in mankind. In this work, activity concentrations of {sup 226}Ra ({sup 238}U series), {sup 232}Th and {sup 4}'0K were determined for 50 white latex wall paints samples, commercialized in Brazil, namely 15 Economic quality samples, 15 Standard quality samples and 20 Premium quality samples and for a single titanium dioxide sample. The samples were tightly sealed and stored for a minimum period of 30 days, to reach the radioactive secular equilibrium from {sup 238}U and {sup 232}Th series, then measured by high resolution gamma ray spectrometry. The activity concentration was determined using the weighted average concentrations of {sup 214}Pb and {sup 214}Bi for {sup 226}Ra and {sup 228}Ac, {sup 212}Pb and {sup 212}Bi for {sup 232}Th. The {sup 4}'0K activity concentration was determined by its single transition of 1460.8 keV. Self attenuation correction factors of the samples whose densities are higher than 1.0 g.cm{sup -3}, were determined and used to make the necessary corrections. The radiological indices radium equivalent activity (Ra{sub eq}), activity concentration index (I{sub γ}), internal exposure risk index (H{sub in}) and external exposure risk index (H{sub ex}) and also the absorbed dose rate (D) and annual effective dose (D{sub ef}) were calculated from the activity concentrations of {sup 226}Ra, {sup 232}Th and {sup 40}K. The activity concentration values for {sup 226}Ra ranged from under the minimum detectable activity to 38.7 Bq.kg{sup -1}, for {sup 232}Th from under the minimum detectable activity to 101.2 Bq.kg{sup -1} and for {sup 40}K from under the minimum detectable activity to 256 Bq.kg{sup -1}. Ra{sub eq} ranged from 1.41 Bq.kg{sup -1} to 203 Bq.kg{sup -1}, I{sub γ} ranged from 0.0047 to 0.720, H{sub in} from 0.0076 to 0.653 and H{sub ex} from 0.0038 to 0.549. The absorbed dose rate ranged from 0.170 nGy.h{sup -1} and 21.3 nGy.h{sup -1} and the annual effective dose ranged from 0.83 μSv and 104.2 μSv. The results show that the activity concentrations of the wall paints studied in this work are below the recommended limits by Hassan et al. for Ra{sub eq} (370 Bq.kg{sup -1}), by European Commission for I{sub γ} (limit of 2 for superficial materials) and by the Organisation for Economic Co-operation and Development for H{sub in} and H{sub ex} (both with limit of 1), for all the 50 samples, assuring the safety of these wall paints with respect to radiological protection. (author)

  3. Renewability emergy index calculation in the evaluation of the sustainability of a national economy; Calculo do indice de renovabillidade emergetica na avaliacao da sustentabilidade de uma economia nacional

    Energy Technology Data Exchange (ETDEWEB)

    Siche Jara, Raul Benito [Universidad Nacional de Trujillo, La Libertad (Peru). Fac. de Ciencias Agropecuarias. Escuela de Ingenieria Agroindustrial], e-mail: Siche.J.R@gmail.com; Ortega Rodriguez, Enrique [Universidade Estadual de Campinas (DEA/FEA/UNICAMP), SP (Brazil). Lab. de Engenharia Ecologica e Informatica Aplicada], e-mail: ortega@fea.unicamp.br

    2006-07-01

    In this study, the emergy methodology was used to analyze the sustainability of the Peruvian economic system. The resources (natural and not natural) and importations had been accounting in units of solar emergy using data of the Peruvian economy for the year 2004. Emergy is an energy measure based in the contribution of the resources and its influence, defined as the energy of a type required producing a flow or storage of another type. The focus of this study is the calculation of the emergy index call 'renewability' (REN), considered as a general measure of the ecological sustainability. In a long period, only systems or processes with high REN are sustainable. This index is calculated by the accounting of the resources renewed used in the economy in emergy units (2.17E+23 seJ) and divided by emergy total that enters to the economic system (6.93E+23 seJ), resulting a REN of 0.31. The renewable resources that use Peru almost represent 20% of the total of renewable resources available in the system. The great amount of renewable resources that Peru can potentially use was calculated in 11.44E+23 seJ, meaning that the system can be more sustainable if the economy is based on increasing the use of renewable resources and to diminish the use of non-renewable resources and imported resources. These data show that Peru has a relatively sustainable economy that can improve or get worse, depending of its politics in the use of resources. (author)

  4. Evaluation of effects of ionizing radiation on materials used in dental restorations;Avaliacao dos efeitos da radiacao ionizante em materiais utilizados em restauracoes dentarias

    Energy Technology Data Exchange (ETDEWEB)

    Maio, Mireia Florencio

    2009-07-01

    This work consisted of quantitative studies of the effects caused by ionizing radiation on materials used in dental restorations (Titanium, Amalgam, Resin Composite and Glass Ionomer) aiming the deleterious effects of radiotherapy when patients with tumors in head and neck, arising when the teeth are restored within in the field of radiation. Samples were submitted to X-ray beams of 6 MV from a linear accelerator, VARIAN 2100C model. The samples were analyzed by X-ray fluorescence techniques to compare the chemical composition before and after the irradiation. The sample were submitted to Geiger-Mueller detectors and the ionization chambers in order to verify any residual radiation in the samples. The samples were also analyzed by gamma spectrometry by a Germanium detector. These tests were performed to determine small changes in the composition in the samples due to the radiation interaction. The results of this study may encourage the development of new research for alternative materials in dental restorations that can contribute to improve the quality of life of those patients with tumors of the mouth. (author)

  5. Synthesis optimization of calcium aluminate cement phases for biomedical applications; Avaliacao da sintese das fases de cimento de aluminato de calcio

    Energy Technology Data Exchange (ETDEWEB)

    Andrade, T.L.; Santos, G.L.; Oliveira, I.R. [Universidade do Vale do Paraiba (UNIVAP), Sao Jose dos Campos, SP (Brazil); Pandolfelli, V.C. [Universidade Federal de Sao Carlos (UFSCar), SP (Brazil)

    2011-07-01

    Calcium aluminate cement (CAC) has been studied as a potential material for applications in the areas of health such as, endodontics and bone reconstruction. These studies have been based on commercial products consisting of a mixture of phases. Improvements can be attained by investigating the synthesis routes of CAC aiming the proper balance between the phases and the control of impurities that may impair its performance for biomedical applications. Thus, the aim of this work was to study the CAC synthesis routes in the Al{sub 2}O{sub 3}-CaCO{sub 3} and Al{sub 2}O{sub 3}-CaO systems, as well as the phase characterization attained by means of X ray analysis. The Al{sub 2}O{sub 3}-CaO route enabled the production of the target phases (CA, CA{sub 2}, C{sub 3}A and C{sub 12}A{sub 7}) with a higher purity compared to the Al2O3-CaCO3 one. As a result the particular properties of these phases can be evaluated to define a more suitable composition that results in better properties for an endodontic cement and other applications. (author)

  6. Sintering evaluation of spinel MA nanostructured obtained via synthesis of combustion in solution; Avaliacao da sinterizacao de espinelio MA nanoestruturado obtido via combustao em solucao

    Energy Technology Data Exchange (ETDEWEB)

    Vitor, P.A.M.; Braganca, S.R.; Bergmann, C.P., E-mail: pedroaugusto89@hotmail.com [Universidade Federal do Rio Grande do Sul (LACER/UFRGS), Porto Alegre, RS (Brazil). Laboratorio de Materiais Ceramicos

    2016-07-01

    Specimens were shaped from powders of spinel MA (MgAl2O4) obtained via synthesis combustion in solution (SCS) from the trio chemical precursor aluminum nitrate, magnesium nitrate and sucrose in water, and then sintered at different temperatures between 1350 and 1650 ° C. Were evaluated the physical properties (density, porosity, water absorption and linear shrinkage), mechanical (flexural 4 points), and the microstructures (SEM) as a function of sintering temperature. The densification increased with growing the value of the sintering temperature, wherein the temperature to 1650 ° C had the highest flexural strength and higher elastic modulus: 51.33 (± 6.83) and 26.16 MPa (± 5.06) GPa respectively. The study confirmed the microstructure of the densification of the particles, confirming the purity and nature of nanometric powders obtained via the SCS. (author)

  7. Preliminary results of the evaluation of biomass use as energy sources; Resultados preliminares da avaliacao do uso de biomassas como fontes de energia

    Energy Technology Data Exchange (ETDEWEB)

    Rocha Ferreira, Leo da; Tourinho, Octavio A.F. [Instituto de Planejamento Economico e Social (IPES), Rio de Janeiro, RJ (Brazil). Inst. de Pesquisas

    1985-12-31

    This article discusses the preliminary results of the BIOMASSA model of IPEA with emphasis on three aspects: temporal and spatial crop mix patterns along the analysis horizon; evaluation of the social cost of alcohol fuel ; and the impact of alcohol production on the balance of payments. It concludes that the PROALCOOL increases domestic costs, but the impact on the balance of payments is positive and substantial. (author). 8 tabs

  8. Evaluation of the efficiency of injection of polyacrylamide in different reservoir-rock samples; Avaliacao da eficiencia de injecao de poliacrilamida em diferentes amostras de rocha-reservatorio

    Energy Technology Data Exchange (ETDEWEB)

    Marcelino, Cleuton P.; Valentim, Adriano C.M.; Medeiros, Ana Catarina R. de; Girao, Joaquim H.S.; Barcia, Rosangela B. [Universidade Federal do Rio Grande do Norte (UFRN), Natal, RN (Brazil)

    2004-07-01

    Water soluble polymers have been used extensively in the petroleum recovery, due to their ability in increasing the viscosity of the injection water and to reduce water/oil mobility ratio and the water relative permeability in the reservoir. This reduction acts favorably as a secondary effect, and it reestablishes part of the pressure in the reservoir after the flow of the polymer, causing a correction of the injection profile in the wells through the restructuring of the resident fluids in the porous media. Nevertheless, some parameters influence the improve of this mechanism, such as petrophysics properties, chemical composition of the rock, adsorption, resistance factor and the residual resistance factor. Many paper in the area of polymers applied to the enhanced petroleum recovery indicate a high efficiency in the injection of different partially hydrolysed polyacrylamides, in different concentrations, or even in different injection conditions, as: temperature, flow, among others. In this work it was evaluated the behavior and efficiency of partially hydrolysed polyacrylamide flooding on outcrop cores from Botucatu, Rio Bonito, Clashach and Assu, using core flow tests and computer simulations. (author)

  9. Characterization and evaluation of residue 'grits' of the cellulose industry; Caracterizacao e avaliacao do resisduo 'grits' da industria de celulose

    Energy Technology Data Exchange (ETDEWEB)

    Destefani, A.Z.; Santos, M.M.; Holanda, J.N.F. [Universidade Estadual do Norte Fluminense Darcy Ribeiro (LAMAV/CCT/UENF), Campos dos Goytacazes, RJ (Brazil). Lab. de Materiais Avancados

    2010-07-01

    The cellulose industry generates huge amounts of solid waste residue called 'grits'. These wastes have been willing over time in landfills near the mills. However, this type of disposal is not environmentally friendly and can cause degradation and environmental pollution. In addition, environmental legislation increasingly severe and the high costs of landfill have led the search for new alternatives for final disposition of this abundant waste. In this context, this study is to characterize waste grits, generated by the cellulose industry in the region of Aracruz-ES. The residue samples were characterized in terms of chemical composition, X-ray diffraction, particle size distribution and thermal analysis (DTA and TGA). The characterization of the residual 'grits' demonstrated its potential as a feedstock for production of soil-cement bricks. (author)

  10. Evaluation of bioactivity in vitro of endodontic calcium aluminate cement; Avaliacao da bioatividade in vitro de cimento endodontico a base de aluminato de calcio

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, I.R.; Andrade, T.L.; Santos, G.L., E-mail: ivonero@univap.br [Universidade do Vale do Paraiba (UNIVAP), Sao Jose dos Campos, SP (Brazil); Pandolfelli, V.C. [Universidade Federal de Sao Carlos (UFSCar), SP (Brazil)

    2011-07-01

    Bioactivity is referred to as the capacity of a material to develop a stable bond with living tissue via the deposition of hydroxyapatite. Materials which exhibit this property can be used to repair diseased or damaged bone tissue and can be designed to remain in situ indefinitely. An indication of bioactivity can be obtained by the formation of a hydroxyapatite layer on the surface of a substrate in simulated body fluids (SBF) in vitro. Therefore, set samples of calcium aluminate endodontic cement were maintained in contact with SBF solutions (Kokubo and Rigo) and their surfaces were later evaluated by means of SEM, EDX and DRX. Measurements of pH and ionic conductivity were also carried out for SBF solutions in contact with set samples of endodontic cement. The ideal conditions of precipitation were obtained in SBF Rigo been observed a surface layer with spherical morphology characteristic of stoichiometric hydroxyapatite.(author)

  11. Evaluation of the inflammatory activity in chronic osteomyelitis. Contribution of the scintigraphy with polyclonal antibodies; Avaliacao de atividade inflamatoria em osteomielite cronica. Contribuicao da cintilografia com anticorpos policlonais

    Energy Technology Data Exchange (ETDEWEB)

    Sapienza, Marcelo Tatit

    1996-07-01

    Active chronic osteomyelitis or complicating osteomyelitis (superimposed on diseases that changes the normal bone structure fractures, post-surgery, prosthesis) can be difficult to diagnose by anatomic radiological imaging modalities, like plain radiograph and CT. These diseases frequently cause also increased bone remodeling, leading to nonspecific uptake of Tc-99m-bone scan agents and gallium-67. New radiopharmaceuticals with greater inflammation/infection avidity and specificity are being developed, including the nonspecific polyclonal immunoglobulin (IgG) labeled with technetium-99. Tc-99m-IgG may be available as a ready to use kit, with no reported side effects, low patient absorbed radiation dose and low cost. The mechanism of IgG uptake at the inflammation site has not been fully elucidated yet. Specific (receptor linking, physico-chemical immunoglobulin properties) and nonspecific mechanisms (enhanced vascular permeability and macromolecular exudate) has been suggested. IgG scintigraphy results are affected by the isotope, labeling procedure adopted and characteristics of the inflammatory focus. Nineteen patients with suspected osteomyelitis (active chronic osteomyelitis or violated bone osteomyelitis) were studied by Tc-99m-IgG scintigraphy (directly labeled polyclonal immunoglobulin, Sandoglobuilina - Sandoz). All patients also underwent standard three-phase bone scintigraphy using methylene diphosphonate (Tc-99m-MDP), gallium-67 scintigraphy and plain radiographs. Infection was found in 8 sites. Sensitivity and specificity for Tc-99m-MDP, gallium-67 and Tc 99m-IgG scintigraphy were, respectively, 88 and 36%, 75 and 73%,88 and 82%. All patients with false positive IgG scintigraphies had previous surgery. Other current scintigraphic procedures used in the diagnosis of osteomyelitis are also reviewed. (author)

  12. Evaluation of maximum absorbed dose for accompanying patients in nuclear medicine establishments; Avaliacao da dose maxima absorvida por acompanhantes de pacientes em servicos de medicina nuclear

    Energy Technology Data Exchange (ETDEWEB)

    Cabral, Geovanna; Amaral, Ademir; Hazin, Clivis A. [Pernambuco Univ., Recife, PE (Brazil). Dept. de Energia Nuclear; Lima, Ricardo A.; Nogueira, Maria S. [Centro Regional de Ciencias Nucleares (CRCN), Recife, PE (Brazil); Lopes, Ferdinand [Centro de Medicina Nuclear de Pernambuco (CEMUPE), Recife, PE (Brazil); Guimaraes, Maria Ines C.C. [Sao Paulo Univ., SP (Brazil). Centro de Medicina Nuclear

    2001-07-01

    In nuclear medicine, radioisotopes are bound to various pharmaceuticals for use in diagnostic and therapeutic applications. These unsealed sources are administered in various forms to patients, who remain radioactive for hours or days, and represent a source of potential radiation exposure for others. Thus, in nuclear medicine departments, radiation protection of workers and members of the public (especially persons accompanying patients) must consider this exposure. In this study, thermoluminescent dosimeters were given to various persons who were accompanying patients in two nuclear medicine departments in Recife, Pernambuco State, Brazil. Exposure results are given, and issues regarding exposure conditions and times for members of the public in these departments are discussed. (author)

  13. Powder addition assessment of manganese residue ceramic matrix coating; Avaliacao da adicao do po de residuo de manganes em matriz ceramica para revestimento

    Energy Technology Data Exchange (ETDEWEB)

    Conceicao, A.C.R. da; Santos, O.C.; Leao, M.A., E-mail: arangel-ma@hotmail.com [Instituto Federal de Educacao, Ciencia e Tecnologia da Bahia (IFBA), BA (Brazil)

    2016-07-01

    The use of recycled materials in the composition of new products follows the production's worldwide trending, meeting new technological requirements and environmental concerns. This work aims to utilize the residue of manganese dust on ceramic mass for the production of ceramic coating. The raw materials were characterized by both x-ray fluorescence and diffraction. The powder residue added to clay in the percentage of 0%, 5%, 10% and 15% (measured in weight) was compressed by a uniaxial pressing of 30MPa and the sintering temperatures were 900°, 1000° and 1100°. The samples were analysed in relation to flexural strength, bulk density, water absorption and linear shrinkage. The microstructural variation was also analysed by x-ray diffraction and electron microscopy. The results showed that there is a viability for the production of porcelain ceramic coating (A3 and A4 formulations) and stoneware (A2 formulation) according to the specification of technical standards. author)

  14. Magnetic resonance imaging textural evaluation of posterior cranial fossa tumors in childhood; Avaliacao textural por ressonancia magnetica dos tumores da fossa posterior em criancas

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Joelson Alves dos; Costa, Maria Olivia Rodrigues da; Otaduy, Maria Concepcion Garcia; Lacerda, Maria Teresa Carvalho de; Leite, Claudia da Costa [Sao Paulo Univ., SP (Brazil). Faculdade de Medicina. Dept. de Radiologia]. E-mail: joelson_alves@ig.com.br; Matsushita, Hamilton [Sao Paulo Univ., SP (Brazil). Faculdade de Medicina. Dept. de Neurologia

    2004-08-01

    Objective: To distinguish healthy from pathological tissues in pediatric patients with posterior cranial fossa tumors using calculated textural parameters from magnetic resonance images. Materials And Methods: We evaluated 14 pediatric patients with posterior cranial fossa tumors using the software MaZda to define the texture parameters in selected regions of interest representing healthy and pathological tissues based on T2-weighted magnetic resonance images. Results: There was a statistically significant difference between normal and tumoral tissues as well as between supposedly normal tissues adjacent and distant from the tumoral lesion. Conclusion: Magnetic resonance textural evaluation is an useful tool for determining differences among various tissues, including tissues that appear apparently normal on visual analysis. (author)

  15. Evaluation of poly(vinylpyrrolidone) and collagen by Low Field Nuclear Magnetic Resonance Spectroscopy; Avaliacao da polivinilpirrolidona e do colageno por ressonancia magnetica nuclear de baixo campo

    Energy Technology Data Exchange (ETDEWEB)

    Costa, Paula de M.; Tavares, Maria I.B. [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Inst. de Macromoleculas Professora Eloisa Mano]. E-mail: pmcosta@ima.ufrj.br

    2005-07-01

    Blends of natural and synthetic polymers represent a new class of materials with better mechanical properties and biocompatibility than those of the single components. Collagen and poly(vinylpyrrolidone) are well known for their important biological properties. The blending of collagen with poly(vinylpyrrolidone) makes it possible to obtain new materials in which strong interactions between the synthetic and biological components occur. Do to the excellent biocompatibility of these polymers, this blend has been much studied intending biomedical applications. And a one technique that can provide important information on molecular mobility, compatibility and even evaluate the interactions that can occur with these polymers is the Low Field Nuclear Magnetic Resonance Spectroscopy. Thus, the purpose of this work is to evaluate collagen and poly(vinylpyrrolidone) by Low Field Nuclear Magnetic Resonance Spectroscopy. From the values of relaxation times obtained, we can conclude that these materials have different interactions, and different mobility domains, confirming the heterogeneity and complexity of these materials. (author)

  16. Chemical and microbiological assessments of the multi mixture treated by gamma radiation; Avaliacao quimica e microbiologica da multimistura tratada por irradiacao gama

    Energy Technology Data Exchange (ETDEWEB)

    Goncalves, Cinthia Graciele

    2008-07-01

    In Brazil, the multi mixture have being used since the eighties as an alternative against severe infantile malnutrition of the poorest population. However, its use is still reason of controversies mainly due to: the presence of anti nutritional factors, the microbiological quality and the nutritional value. Considering the routine use of multi mixture in the region, this work aimed to evaluate samples of multi mixture were collected in the metropolitan area of the City of Belo Horizonte/MG for determining the anti nutritional factors (phytic and oxalic acids), the microbiological quality, the centesimal and mineral composition, and still the induced effect in these factors of the gamma radiation. For the analyses, the samples passed by the process of gamma irradiation at doses of: 2, 4, 6, 8 and 10 kGy and then were evaluated anti nutritional factors (phytic acid and oxalic), the microbiological quality (yeasts and molds, Salmonella, Coagulase positive Staphylococcus, Bacillus cereus, coliform to 45 deg C) to full percentage (moisture, ash, proteins, carbohydrates and lipids) and the efficiency of the method of Paramagnetic Electronic Resonance (EPR) in the detection of irradiated samples. The mineral composition of the samples was carried out by the irradiation by Neutronic Activation. The methods used were searched in literature. The obtained results suggest that the concentration of the phytic and oxalic acids can not be appropriated for the children with severe nutritional deficit and that it would be necessary additional control in their daily ingestion due to the absorption of essential minerals. In general the samples had presented acceptable microbiological quality for consumption, except by one of it. The data of the centesimal and mineral composition, in the usually recommended portions, showed lower concentration than recommended for children. Any significant alteration in phytic and oxalic acids as well as in the centesimal composition were detected after gamma irradiation. The electronic paramagnetic resonance can be detected irradiated samples. (author)

  17. Evaluation of absorbed radiation dose in mammography using Monte Carlo simulation; Avaliacao da dose absorvida em mamografia usando simulacao Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Rodrigues, Bruno L.; Tomal, Alessandra [Universidade Estadual de Campinas (UNICAMP), Campinas, SP (Brazil). Instituto de Fisica Gleb Wataghin

    2016-07-01

    Mammography is the main tool for breast cancer diagnosis, and it is based on the use of X-rays to obtain images. However, the glandular tissue present within the breast is highly sensitive to ionizing radiation, and therefore requires strict quality control in order to minimize the absorbed dose. The quantification of the absorbed dose in the breast tissue can be done by using Monte Carlo simulation, which allows a detailed study of the deposition of energy in different regions of the breast. Besides, the results obtained from the simulation can be associated with experimental data and provide values of dose interest, such as the dose deposited in glandular tissue. (author)

  18. Exergy and thermoeconomic evaluation of hydrogen production from natural gas; Avaliacao exergetica e termo-economica da producao de hidrogenio a partir do gas natural

    Energy Technology Data Exchange (ETDEWEB)

    Cruz, Flavio Eduardo da [PROMON Engenharia Ltda., Sao Paulo, SP (Brazil); Oliveira Junior, Silvio de [Universidade de Sao Paulo (USP), SP (Brazil). Escola Politecnica

    2008-07-01

    Some specific processes are required to obtain pure hydrogen and the most usual one is the natural gas reforming, where natural gas reacts with superheated steam producing H{sub 2}, CO, CO{sub 2} and H{sub 2}O. This paper presents exergy and thermoeconomic analysis of a complete hydrogen production unit of a petroleum refinery. The hydrogen production unit analysed in this paper has to supply 550,000 Nm{sup 3} of hydrogen per day to purify diesel oil. Based on a synthesis plant of the hydrogen production unit, the exergy efficiency of each component and of the overall plant are calculated. The hydrogen production cost is determined by means of a thermoeconomic analysis in which the equality cost partition method is employed, including capital and operational costs, in order to determine the production cost of hydrogen and other products of the plant.(author)

  19. Evaluation of homogeneity and dose conformity in IMRT planning in prostate radiotherapy; Avaliacao da homogeneidade e conformidade de dose em planejamentos de IMRT de prostata em radioterapia

    Energy Technology Data Exchange (ETDEWEB)

    Lopes, Juliane S.; Leidens, Matheus; Estacio, Daniela R., E-mail: juliane.lopes@pucrs.br [Hospital Sao Lucas (PUC-RS), Porto Alegre, RS (Brazil). Servico de Radioterapia; Razera, Ricardo A.Z.; Streck, Elaine E.; Silva, Ana M.M. da [Pontificia Universidade Catolica do Rio Grande do Sul (PUC-RS), Porto Alegre, RS (Brazil). Faculdade de Fisica

    2015-12-15

    The goal of this study was to evaluate the dose distribution homogeneity and conformity of radiation therapy plans of prostate cancer using IMRT. Data from 34 treatment plans of Hospital Sao Lucas of PUCRS, where those plans were executed, were retrospectively analyzed. All of them were done with 6MV X-rays from a linear accelerator CLINAC IX, and the prescription doses varied between 60 and 74 Gy. Analyses showing the homogeneity and conformity indices for the dose distribution of those plans were made. During these analyses, some comparisons with the traditional radiation therapy planning technic, the 3D-CRT, were discussed. The results showed that there is no correlation between the prescribed dose and the homogeneity and conformity indices, indicating that IMRT works very well even for higher doses. Furthermore, a comparison between the results obtained and the recommendations of ICRU 83 was carried out. It has also been observed that the indices were really close to the ideal values. 82.4% of the cases showed a difference below 5% of the ideal value for the index of conformity, and 88.2% showed a difference below 10% for the homogeneity index. Concluding, it is possible to confirm the quality of the analyzed radiation therapy plans of prostate cancer using IMRT. (author)

  20. Importance of evaluation of uncertainties on the measurement of natural gas and petroleum volumes; Importancia da avaliacao das incertezas na medicao dos volumes de petroleo e gas natural

    Energy Technology Data Exchange (ETDEWEB)

    Silva Filho, Jose Alberto Pinheiro da; Oliveira, Thiago Barra Vidal de; Mata, Josaphat Dias da [PETROBRAS, Rio de Janeiro, RJ (Brazil)], Emails: jose.pinheiro@petrobras.com.br, thiagovidal@petrobras.com.br, josaphat@petrobras.com.br; Val, Luiz Gustavo do [Instituto de Qualidade e Metrologia (IQM), Rio de Janeiro, RJ (Brazil)], E-mail: gdoval.iqm@petrobras.com.br

    2009-07-01

    The measurement is considered as the 'cash register' of the enterprises, increasing the accuracy and the exigence at each step when come close to the delivery points, where the 0.1 % of differences are discussed. The work presents the approach used in the evaluation of measurement uncertainties in the volumes obtained of petroleum and natural gas at the processes of production in Brazil, and in the international level as well.

  1. Residual stress evaluation and curvature behavior of aluminium 7050 peen forming processed; Avaliacao da tensao residual em aluminio 7050 conformado pelo processo peen forming

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, R.R. de; Lima, N.B., E-mail: rolivier@ipen.b, E-mail: nblima@ipen.b [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Braga, A.P.V.; Goncalves, M., E-mail: anapaola@ipt.b, E-mail: mgoncalves@ipt.b [Instituto de Pesquisas Tecnologicas (IPT), Sao Paulo, SP (Brazil)

    2010-07-01

    Shot peening is a superficial cold work process used to increase the fatigue life evaluated by residual stress measurements. The peen forming process is a variant of the shot peening process, where a curvature in the plate is obtained by the compression of the grains near to the surface. In this paper, the influence of the parameters such as: pressure of shot, ball shot size and thickness of aluminum 7050 samples with respect to residual stress profile and resulting arc height was studied. The evaluation of the residual stress profile was obtained by sin{sup 2} {Psi} method. (author)

  2. Quantitative computed tomography as a test of endurance for evaluation of bony plates; Utilizacao da tomografia computadorizada quantitativa como teste de resistencia para avaliacao de placas osseas

    Energy Technology Data Exchange (ETDEWEB)

    Melo Filho, E.V.; Costa, L.A.V.S.; Oliveira, D.C. [Universidade Federal do Parana (UFPR), Curitiba, PR (Brazil); Freitas, P.M.C. [Escola de Veterinaria - Universidade Federal de Minas Gerais - Belo Horizonte, MG (Brazil); Teixeira, M.W.; Costa, F.S. [Universidade Federal Rural de Pernambuco - Recife, PE (Brazil)

    2012-06-15

    Quantitative computed tomography was used to determine the radiodensity of bony plates. The CT scans provided information regarding radiodensity of bony plates and allowed to verify the uniformity of bone mineral density in their scope. The proposed methodology should be considered as another tool for determining the resistance of these biomaterials. (author)

  3. Evaluation of the optical quality of compound parabolic concentrator solar collectors; Avaliacao da qualidade otica de coletores solares concentradores parabolicos compostos

    Energy Technology Data Exchange (ETDEWEB)

    Beyer, P.O.; Krenzinger, A. [Rio Grande do Sul Univ., Porto Alegre, RS (Brazil). Programa de Pos-graduacao em Engenharia Mecanica

    1990-12-31

    This work presents a simulation of solar compound parabolic concentrators using the ray tracing technique. The program can be used as a computer aided design and quality control applications for parabolic mirrors. (author). 4 refs., 8 figs.

  4. Evaluation of operational management in the oil terminals using human factor indicator; Avaliacao da gestao operacional em terminais com o uso do indicador de fator humano

    Energy Technology Data Exchange (ETDEWEB)

    Mendes, George L.D. [PETROBRAS, Rio de Janeiro, RJ (Brazil); Lima, Gilson Brito Alves [Universidade Federal Fluminense, Niteroi, RJ (Brazil). LATEC. Mestrado Profissional em Sistemas de Gestao

    2005-07-01

    This research has as objective to analyze the continuous improvement in a management system at TRANSPETRO in Madre de Deus Terminal (BA), environment and occupational health, particularly in the reduction of the accident levels. We consider relevant in this research the effective implementation of the human factor that includes the boarding of the work system relating them it three points: individual activities, organizational processes of work and activities, emphasizing the management of these resources and the communication between them. The case study it was make in a company of logistic of fuels. The methodology was lead through bibliographical research and applied closed questionnaire (adaptation's baseline API 770 - Manager's Guide to Reducing Human Errors Improving - Improving in the Process Industries) in 2003 and 2005 with the manager, coordinators, supervisors, operators and others technician. Were analyzed results of the company in management security and occupational health, such as: pointers of the tax of frequency of accidents with and without removal, volume of leaked product and results of internal and external audits. We conclude that the importance of the human factor in the Safety Management that propitiated significant progress in the organization during the development of the research. (author)

  5. Dose evaluation in medical staff during diagnostics procedures in interventional radiology; Avaliacao da dose na equipe medica durante procedimentos diagnoticos de radiologia intervencionista

    Energy Technology Data Exchange (ETDEWEB)

    Bacchim Neto, Fernando A.; Alves, Allan F.F.; Rosa, Maria E.D.; Miranda, Jose R.A. [Universidade Estadual Paulista Julio de Mesquita Filho (UNESP), Botucatu, SP (Brazil). Instituto de Biociencias. Departamento de Fisica e Biofisica; Moura, Regina [Faculdade de Medicina de Botucatu, SP (Brazil). Departamento de Cirurgia e Ortopedia; Pina, Diana R., E-mail: bacchim@ibb.unesp.br [Universidade Estadual Paulista Julio de Mesquita Filho (UNESP), Botucatu, SP (Brazil). Faculdade de Medicina. Departamento de Doencas Tropicais e Diagnostico por Imagem

    2014-08-15

    Studies show that personal dosimeters may underestimate the dose values in interventional physicians, especially in extremities and crystalline. The objective of this work was to study the radiation exposure levels of medical staff in diagnostic interventional radiology procedures. For this purpose LiF:Mg,Ti (TLD-100) dosimeters were placed in different regions of the physician body. When comparing with reference dose levels, the maximum numbers of annual procedures were found. This information is essential to ensure the radiological protection of those professionals. (author)

  6. Evaluation of quality control tools for patients submitted to IMRT; Avaliacao das ferramentas de controle da qualidade para pacientes submetidos ao IMRT

    Energy Technology Data Exchange (ETDEWEB)

    Lavor, Milton; Rodrigues, Laura N.; Silva, Marco A., E-mail: miltonlavor@gmail.com [Universidade de Sao Paulo (HCFMRP/USP), Sao Paulo, SP (Brazil). Hospital das Clinicas. Servico de Radioterapia

    2013-04-15

    Intensity modulated radiation therapy (IMRT) is currently being implemented in a rapidly growing number of centers in Brazil. As consequence many institutions are now facing the problem of performing a comprehensive quality control program before and during the implementation of IMRT in the clinical practice. This paper proposes a methodology for quality control and presents the results and evaluations of the data obtained from the proposed methodology. Ionization chamber and two-dimensional array detector were performed in IMRT treatment planning in order to assess the absolute value of the total dose of all fields. The relative total dose distribution of all fields was measured with a radiochromic film and a two-dimensional array in a phantom. A comparison between measured and calculated dose distributions was performed using the gamma-index method, assessing the percentage of points that meet the criteria of ±3% dose difference and ±3mm distance to agreement. As a result and review of 113 tested IMRT beams using ionization chamber and 81 using two-dimensional array, the proposal was to take an action level of about ±5% compared to the treatment planning systems and measurements, for the verification of the dose in a single point at the low gradient dose region. Analysis of the two-dimensional array measurements showed that the gamma value was <1 for 97.7% of the data and for the film the gamma value was <1 for 96.6% of the data. This work can establish action levels required for quality control program proposed and implemented in the Department of Radiotherapy - Hospital das Clinicas in Sao Paulo that allows an accurate delivery of dose in 'sliding-window' IMRT with micro multi leaf collimator. (author)

  7. Methodology for probability of failure assessment of offshore pipelines; Metodologia qualitativa de avaliacao da probabilidade de falha de dutos rigidos submarinos estaticos

    Energy Technology Data Exchange (ETDEWEB)

    Pezzi Filho, Mario [PETROBRAS, Rio de Janeiro, RJ (Brazil)

    2005-07-01

    In this study it is presented a methodology for assessing the likelihood of failure for every failure mechanism defined for carbon steel static offshore pipelines. This methodology is aimed to comply with the Integrity Management policy established by the Company. Decision trees are used for the development of the methodology and the evaluation of the extent and the significance of these failure mechanisms. Decision trees enable also the visualization of the logical structure of algorithms which eventually will be used in risk assessment software. The benefits of the proposed methodology are presented and it is recommended that it be tested on static offshore pipelines installed in different assets for validation. (author)

  8. Evaluation of absorbed radiation dose rate in a didactic X-ray equipment; Avaliacao da taxa de dose absorvida em um equipamento de raios-X didatico

    Energy Technology Data Exchange (ETDEWEB)

    Costa, Phelipe Amaral Ferreira; Perini, Ana Paula; Neves, Lucio Pereira, E-mail: lucio.neves@ufu.br [Universidade Federal de Uberlandia (UFU), MG (Brazil). Instituto de Fisica

    2016-07-01

    This work was performed in order to create a new didactic experiment in the X-ray apparatus of PHYWE, where the saturation current was obtained through a free air ionization chamber. The values of saturation currents were obtained in two ways. Initially, the anodic DDP was kept constant and the anodic current was varied. In the second way, the anodic current was kept constant while the anodic DDP was varied. Therefore, we were able to evaluate the dependence of the absolved dose rate in relation to the DDP and the tube current. (author)

  9. Kerma rate evaluation in the air in a room interventional cardiology; Avaliacao da taxa de Kerma no ar em uma sala de cardiologia intervencionista

    Energy Technology Data Exchange (ETDEWEB)

    Real, Jessica V.; Luz, Renata M. da, E-mail: jessica.real@pucrs.br, E-mail: renata.luz@pucrs.br [Hospital Sao Lucas (HSL/PUCRS), Porto Alegre, RS (Brazil); Fröhlich, Bruna D.; Silva, Ana Maria Marques da, E-mail: bruna.frohlich@acad.pucrs.br, E-mail: ana.marques@pucrs.br [Pontificia Universidade Catolica do Rio Grande do Sul (PUCRS), Porto Alegre, RS (Brazil)

    2014-07-01

    In recent years, the number of interventional cardiology procedures is increasing. However, due to the long time of fluoroscopy in these procedures, care teams can receive high doses of radiation. The radiation scattered by the patient is not uniform, and their assessment is of utmost importance. This study aimed to estimate and map the kerma rate in the air at the time of the gonads, in an interventional cardiology room, seeking to optimize the dose absorbed by individuals occupationally exposed to ionizing radiation. For data collection, the room was divided into quadrants of 1m{sup 2}, totaling 40 collection points. The simulator was positioned so that its entry surface was located in the interventional reference point. Were chosen the conditions that simulate angiography and angioplasty procedures performed in the service. The data were obtained for height of 1 meter, gonad region. The results obtained for kerma rates in air, in quadrants, show that higher measured values was in the vicinity of the X-ray tube. Has been found that the medical staff are more exposed, because of its location during the procedure, around the table. The law of the inverse square distance of the farthest points of the X-ray tube were verified.

  10. Evaluation of the capacity of heavy metal adsorption in exfoliated vermiculite; Avaliacao da capacidade de adsorcao de metal pesado em vermiculitas esfoliadas

    Energy Technology Data Exchange (ETDEWEB)

    Lima, J.F.; Silva, P.S.; Hanken, R.B.L. [Universidade Federal de Campina Grande (UAEMa/UFCG), PB (Brazil). Unidade Academica de Engenharia de Materiais; Raposo, C.M.O., E-mail: raposo@dmg.ufcg.edu.b [Universidade Federal de Campina Grande (UAMG/UFCG), Bodocongo, PB (Brazil). Unidade Academica de Mineracao e Geologia

    2009-07-01

    Many groups from modern society have seen with attention the issues of pollutants, generally present in nature, those same that have caused irreversible damages to the environment. The Vermiculite, a phyllosilicate, with t-o-t structure, have high interlamelar charge, has been studied as cationic exchanger, whose application when exfoliated, are increased. This work has the objective of evaluate the absorption capacity of chromium (III), in different concentrations, in high, slim and medium concentrations of exfoliated vermiculites. The results obtained from the characterization by spectroscopy in infrared and by diffraction of x-ray from prepared solids showed important variations in the quantity of adsorbed metal in order the size of the concentrated particles. (author)

  11. Method for evaluating the applicability and application rate wastes in soil; Metodo para avaliacao da aplicabilidade e taxa de aplicacao de residuos em solo

    Energy Technology Data Exchange (ETDEWEB)

    Linhares, Monica Moreira [Partime (Brazil); Seabra, Paulo Negrais [PETROBRAS, Rio de Janeiro, RJ (Brazil). Centro de Pesquisas

    1991-01-01

    Land treatment of refinery solid wastes has been practiced in the last few years by some PETROBRAS refineries. The biodegradation process is dynamic and complex, and incorrect monitoring may destroy the potential of the soil. Due to great differences both in terms of soils and of residues, each case must be monitored individually. We therefore developed a monitoring method for land farming systems based on the impact of the waste on indigenous soil microbial populations. The method is extremely simple, requiring only a gas chromatograph to evaluate the CO{sub 2} evolution, and can detect possible causes for low efficiency biodegradation processes. Conditions should then be altered, to ensure adequate functioning of the system.The method also allows for determination of the applicability of candidate wastes and of acceptable waste application rates in soil. (author) 2 refs., 7 figs.

  12. Evaluation of the life cycle of integrated production of ethanol and biodiesel; Avaliacao do ciclo de vida da producao integrada de etanol e biodiesel

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Simone Pereira de [Universidade Estadual de Campinas (UNICAMP), SP (Brazil)], email: sp.souza@yahoo.com.br; Pacca; Sergio Almeida [Universidade de Sao Paulo (USP), SP (Brazil). Escola de Artes, Ciencias e Humanidades], email: spacca@usp.br

    2010-07-01

    Sugarcane and palm are amongst the crops with the highest yields, which can reach 6 to 7.5 thousand liters of ethanol per hectare year and 4 to 6 metric tons of oil per hectare year, respectively. A joint production of biofuels from these crops is an interesting alternative for life cycle assessment improvement through fossil fuel and greenhouse gas emissions reduction, besides energy efficiency gains. The objective of this work is comparing the Brazilian production system sugarcane ethanol with an integrated system proposal where the ethanol and palm biodiesel are produced together. This comparative study is based on a life cycle approach using the ISO 14.044/2006 and appropriate indicators. Production systems in Cerrado, Cerradao and grassland ecosystem were considered. The energy balance, carbon balance and land use change were evaluated. The integrated system includes a 100% substitution of biodiesel by diesel, which is used in life cycle agriculture stages. Distinct fractions of sugarcane used for sugar production were assessed. When all sugarcane is sent to sugar production, ethanol is produced by molasses. The data were collected by direct observation method by questionnaire and secondary sources. Three sugarcane mills situated in Sao Paulo state and a palm mill located in Para state were surveyed. Results showed a 164% increase in energy balance for the joint production system in comparison to the traditional system. Besides this, the joint production system demonstrated a 24% GHG emission reduction. For ethanol production by molasses, the energy balance was up to 59% and 162% higher in scenarios 1 and 2, respectively, which differ each other through of the boiler that was utilized. For GHG emission, the reduction can reach 91%. The land use change identify an average ecosystem carbon payback time for Cerrado, Cerradao and Degraded Grassland of 5, 10, and -5 years, respectively. In conclusion, the joint production system of sugarcane ethanol and palm biodiesel presents an improvement in energy balance, GHG emissions and land use change impacts in comparison to the traditional ethanol system. (author)

  13. Biodegradation evaluation of recycled polyethylene doped with Moringa oleifera oil; Avaliacao da biodegradacao de filmes de polietileno reciclado dopados com oleo de Moringa oleifera

    Energy Technology Data Exchange (ETDEWEB)

    Bicalho, Luciana A.; Novack, Katia M.; Melo, Tania M.S., E-mail: knovack@iceb.ufop.br [Dept. de Quimica (DEQUI) - Universidade Federal de Ouro Preto (UFOP), Ouro Preto, MG (Brazil)

    2011-07-01

    Chemical modifications and use of additives are some of the mainly ways to obtain polymer materials with especial properties. Vegetable oils incorporated to polymers preserve their structure while make possible a reduction of degradation rate. This work proposed the use of polyethylene, one of the most common polymer commodities, because of its low cost and wide application. In this project it was verified the possibility of making polymer materials with properties of a natural product through the incorporation of Moringa oleifera oil to recycled low density polyethylene (LDPEr) in different proportions. The films were buried for different times and their degradation was evaluated.) Samples were characterized by DSC, TGA and XRD. It was observed that samples doped with Moringa oil showed lower degradation time. (author)

  14. Evaluation of radiation effects on dental enamel hardness and dental restorative materials; Avaliacao do efeito da irradiacao na dureza do esmalte dental e de materiais odontologicos

    Energy Technology Data Exchange (ETDEWEB)

    Adachi, Lena Katekawa; Saiki, Mitiko [Instituto de Pesquisas Energeticas e Nucleares (IPEN), Sao Paulo, SP (Brazil). Supervisao de Radioquimica; Campos, Tomie Nakakuki [Sao Paulo Univ., SP (Brazil). Faculdade de Odontologia. Dept. de Protese

    2000-07-01

    This research presents the results of the microhardness of human dental enamel and of the following dental restorative materials: three dental porcelains - Ceramco II, Finesse and Noritake, and two resin restorative materials - Artglass and Targis, for materials submitted to different times of irradiation at the IEA-R1m nuclear reactor under a thermal neutron flux of 10{sup 12}n cm{sup -2}.s{sup -1} . The results obtained indicated that there is a decrease of the surface microhardness when the enamel is irradiated for 1 h and when dental materials are irradiated for 3 h. However, enamels irradiated for 30 min. did not show significant change of their surface hardness. Therefore, the selection of irradiation time is an important factor to be considered when irradiated teeth or dental materials are used in the investigations of their properties. (author)

  15. Technological evaluation of fuel cells using natural gas for distributed power generation; Avaliacao tecnologica da utilizacao de gas natural em celulas a combustivel para geracao distribuida de energia

    Energy Technology Data Exchange (ETDEWEB)

    Brandao, Mauricio O. [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Coordenacao dos Programas de Pos-Graduacao de Engenharia (COPPE). Programa de Engenharia Mecanica; Giannini, Marcio P.; Arouca, Mauricio C. [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Coordenacao dos Programas de Pos-Graduacao de Engenharia (COPPE). Programa de Planejamento Energetico

    2004-07-01

    The search for sustainable and more rational means of power generation motivates the scientific crew to search for more efficient and cleaner systems. Oil dependence becomes from the kind of development that the humanity had and cannot be dismissed. The question is how to use this source in a more intelligent way. Fuel Cells are electrochemical devices that convert into electric energy the chemical energy from oxi-reduction reactions between a fuel and an oxidant. The current fuel used in a Fuel Cell is hydrogen and oxygen is the oxidant. The great advantage of this device is its efficiency, higher than the one achieved with internal combustion engines. Also Fuel Cells are not limited by Carnot's efficiency. This paper is about the implementation of a distributed generation system using Fuel Cells. Technical aspects are approached together with economical and environmental needs. The already existence of Gas pipelines and the grown production of Natural Gas presented by Brazil turns it into a good market for the implementation of this energy source. The evaluation of this paper shows that is technically possible to use NG in Fuel Cells, mostly in South and Southeast regions, applying the distributed generation of energy concept. The most interesting in a strategic manner is that Brazil already have an indication that it's capable of developing this technology, opening a new market tuning with world's new technological developments. Many research centers develop this technology, not only from the cell composition itself, but also manufacturing techniques. (author)

  16. Evaluation of thermal stability of paraffin wax by differential scanning calorimetry; Avaliacao da estabilidade termica de parafina por calorimetria diferencial de varredura

    Energy Technology Data Exchange (ETDEWEB)

    Godinho, K.O.; Silva, A.G.P.; Holanda, J.N.F. [Universidade Estadual do Norte Fluminense (LAMAV/UENF), Campos dos Goytacazes, RJ (Brazil). Grupo de Materiais Ceramicos], Email: holanda@uenf.br

    2010-07-01

    Phase change materials for heat storage are used as passive solar energy storage materials, which can be impregnated into construction materials. In this work the thermal stability (heating/cooling cycle) of the paraffin wax was investigated using differential scanning calorimetry. The latent heat and fusion temperature were determined for the following thermal cycles: 0, 30, 180 and 360. The thermal stability for paraffin wax infiltrated in support of gypsum was also determined. The experimental results showed that the paraffin wax showed good thermal stability in the states pure and infiltrated for up to 360 thermal cycles. (author)

  17. Evaluation of influence of fertilizers in radium concentration from tomato culture; Avaliacao da influencia dos fertilizantes nos teores de radio encontrados na cultura do tomate

    Energy Technology Data Exchange (ETDEWEB)

    Lauria, Dejanira C. [Instituto de Radioprotecao e Dosimetria (IRD), Rio de Janeiro, RJ (Brazil). Dept. de Protecao Radiologica Ambiental; Ribeiro, Fernando C.A.; Alleluia, Irene B. [Instituto Nacional de Tecnologia (INT), Rio de Janeiro, RJ (Brazil). Div. de Meio Ambiente; Perez, Daniel V. [Empresa Brasileira de Pesquisa Agropecuaria (EMBRAPA), Rio de Janeiro, RJ (Brazil). Lab. de Analises de Solos e Plantas

    2001-07-01

    The fertilizer contribution to radio uptake by tomato plants was assessed. Tomato and soil samples from four different plantations were analyzed: two using organic fertilizer and two using phosphate fertilizer. The Ra concentrations in eight of the most used tomato fertilizers were determined. The concentration values ranged from 14 to 221 Bq/kg of Ra-226 and from 25 to 176 Bq/kg of Ra-228. Owing to the low Ra concentration and to the used fertilizer quantities, the fertilizers would not increase significantly the Ra soil concentration. However, the highest soil to plant concentration ratios were found in the plantations using phosphate fertilizers. This outcome pointed out the higher Ra availability in the phosphate fertilizer plantations than in the organic fertilizer plantations, showing a possible positive influence of phosphate fertilizers for the tomato Ra uptake. Due to the phosphate fertilizer used, the dose could increase from 0,05 Sv/year to 0,24 Sv/year. However this increase is not significant face the ingestion average worldwide effective dose. (author)

  18. A regulatory model for conformity evaluation in natural gas building installations; Um modelo regulatorio para avaliacao da conformidade das instalacoes prediais de gas natural

    Energy Technology Data Exchange (ETDEWEB)

    Fossa, Alberto Jose; Santos, Edmilson Moutinho dos [Universidade de Sao Paulo (USP), SP (Brazil). Inst. de Eletrotecnica e Energia

    2008-07-01

    The challenge of the Brazilian growth needs to consider necessarily the energy arrangements, and natural gas has relevant participation in this matter. The possibility of its end use that make possible an effective adequacy of our energy matrix must be supported by modern concepts of quality and conformity. In this particular, the program of 'Tecnologia Industrial Basica' (TIB), including concepts and application of conformity evaluation processes, is considered basic for the construction of a consistent gas market. This paper present the Brazilian reality related to TIB aspects and elements, from which it constructs a technician and regulatory building gas installations model proposal for a conformity evaluation program in the country. (author)

  19. Analysis of an in-line diesel production system through event driven simulation; Avaliacao do esquema de producao em linha de diesel atraves da simulacao por eventos discretos

    Energy Technology Data Exchange (ETDEWEB)

    Monteiro, Gilsa P.; Naegeli, Guilherme S.T. [PETROBRAS S.A., Rio de Janeiro, RJ (Brazil). Centro de Pesquisas (CENPES); Santos, Nilza M.Q. [PETROBRAS S.A., Mataripe, Salvador, BA (Brazil). Refinaria Landulfo Alves (RLAM); Netto, Joaquim D.A. [DNV Energy Solutions, Porto Alegre, RS (Brazil)

    2008-07-01

    The interactions between refining processes (such as distillation, hydrotreatment, etc.) and typical transfer and storage operations (mixtures, decantation, storage, etc.) provide a high complexity to the refineries production systems of petroleum derivatives. These production systems are characterized by many aspects, such as: blending rules, feed composition, petroleum campaigns, storage tanks limitations, continuous and batch processes interactions, etc. Besides these operational aspects, the equipment and systems' reliability has strong influence on the level of production goals achievement and petroleum derivatives quality specification. Looking for a higher economic efficiency and in order to provide refineries with orientation about resources optimization for their petroleum derivatives' production systems, the development of a methodology capable of being applied since the design phase to identify systems limitations and improvement opportunities, considering all the raised aspects, is a very important task. With this objective, this article presents the main points of an evaluation that was conducted during the conceptual design for a diesel in-line blending production system proposed by a Brazilian refinery, detailing the main steps of the methodology that was developed through this analysis, based on discrete event simulation. (author)

  20. Evaluation of biodegradation of bionanocomposites of PHB/PP-g-MA/vermiculite; Avaliacao da biodegradacao de bionanocompositos de PHB/PP-g-MA/vermiculita

    Energy Technology Data Exchange (ETDEWEB)

    Mesquita, P.J.P. de; Alves, T.S.; Barbosa, R., E-mail: tsaeng3@yahoo.com.br [Universidade Federal do Piaui (UFPI), Teresina, PI (Brazil). Programa de Pos-Graduacao em Ciencia dos Materiais; Andrade, D. de L.A.C.S. [Universidade Federal de Campina Grande (UFCG), PB (Brazil). Programa de Pos- Graduacao em Ciencia e Engenharia de Materiais

    2014-07-01

    In this work, we evaluated the process of biodegradation of PHB bionanocomposites/PP-g-MA/clay. Films were prepared with compositions of 5% PP-g-MA and 3% clay (BIO5); and 2.5% PP-g-MA and 3% clay (BIO2.5). The biodegradation test was conducted according to ASTM G 160-03 for a period of 86 days. The evaluation of biodegradation was performed by optical microscopy (MO), loss of mass, FTIR and XRD. The bionanocomposites presented change of coloration and appearance of fissures. As for loss in mass in the system presented loss of BIO2,5 22.5% and 25.9% BIO5, for 86 days of simulated soil exposure. We also observed by FTIR sharp reduction in intensity of the band corresponding to the C = O groups, indicating that the microbial attack promoted cleavage of the ester group links. By XRD, reduction in the intensity of the peaks and enlargements of the same with increasing exposure time, proving the biodegradation behavior of bionanocomposites. (author)

  1. Evaluation of the normal thoracic and abdominal aorta diameters by computerized tomography; Avaliacao dos diametros normais da aorta toracica e abdominal pela tomografia computadorizada

    Energy Technology Data Exchange (ETDEWEB)

    Lucarelli, Claudio Luiz

    1995-07-01

    The study was undertaken to evaluate, through computerized tomography, the diameters of the normal thoracic and abdominal aorta, as well as they are connected to gender, age and body surface area; and the ratio between measurements obtained at the ascending and descending limbs of the thoracic aorta, and between the abdominal aortic diameters. For that reason, we measured the widest anteroposterior diameters of the thoracic aortas at the levels of the arch, the root, the pulmonary artery, and the thoracic-abdominal transition, as well as the level of the emergence of the superior mesenteric artery, of the renal hila and just cephalad to the bifurcation of the abdominal aortas of 350 patients without cardiovascular diseases who had undergone computerized tomography of the thorax and/or abdomen for any other reasons. Observation and statistic analyses led us to conclude that: 1) both the thoracic and abdominal aortic diameters are reduced from their proximal to their distal portions; 2) the body surface influences the size of the aorta, although only extreme variations alter the vessel's caliber; 3) vessel diameter was observed to gradually increase with age; 4) men were found to have larger diameters than age matched women; 5) the ratio between the ascending and descending aortic diameters varies according to gender and age; 6) the relations between abdominal aortic diameters measured at the level of renal hila and cephalad to the bifurcation are independent from gender and age. But the relation between those measured at the level of the superior mesenteric artery and cephalad to the bifurcation are linked to gender, but not to age. (author)

  2. Critical evaluation of the external occupational exposure in nuclear medicine services in Brazil; Avaliacao critica da exposicao ocupacional externa nos servicos de medicina nuclear no Brasil

    Energy Technology Data Exchange (ETDEWEB)

    Kubo, Ana Luiza Silva Lima

    2016-07-01

    Currently in Brazil (2016), there are 421 Nuclear Medicine Services (NMS). In nuclear medicine, the possibility of occupational internal contamination and external exposure is unavoidable. The chest individual monitoring, to estimate the effective dose, is mandatory, but the extremity monitoring is not always made. The aim of this study was to conduct a survey of data for external exposure of NMS professionals in Brazil from 1987 to 2010, analysing them in terms of trends and comparing them with measurements carried out in this work and in other countries. Although most of the NMS is still located in large urban centres (54% in the Southeast region), there is no state without any NMS. The increasing number of NMS has generated the need for more professionals. In the year 1987, they were 755 workers and, in 2010, 4134, with the following distribution of specialties: 29% of Nuclear Medicine Technicians (NMT), 23% of Nursing professionals, 29% of Physicians and 3% of Physicists. The average annual effective dose reached more than 3.0 mSv in some regions of the country, from 1987 to 2010, but tends to 1.0 mSv in 2010. The highest doses, as expected, are received by NMT and Nursing. The professionals who handle radiopharmaceuticals have their hands much more exposed than the chest. During 2010, only 31% of NMT and 16% of Nursing used extremity dosimeters as compared to chest dosimeters. The data from the measurements indicate that not all individual dosimeters are used properly. Generally, both in the measurements as in national registries, the hand doses were higher for professionals who prepared the radiopharmaceutical (NMT) than those who injected (Nursing). The value measured by chest dosimeters can be used to estimate the equivalent dose to the eye lenses, except for NMT at preparation practices at conventional NMS, where the equivalent dose of the lens is about 2 times higher than the dose at the chest. The most exposed areas of the hands are the tips of the index and middle fingers of the non-dominant hand for professionals who carry out preparation of the radiopharmaceutical and the index finger of the dominant hand for those who perform injection in conventional NMS and making fractionation and injection in the case of Positron Emission Tomography (PET). Thus, measurements with dosimetric rings estimate better the extremity equivalent dose than bracelets, which can underestimate the hand equivalent dose by a factor between 10 and 20. Unlike the effective dose, the possibility that an occupational equivalent dose value exceeds the annual limit is real. The ability of the operator and the use of shielding seem to be more important to the magnitude of the dose than the used fractionation technique, which is highly relevant for the dose distribution in the hands. (author)

  3. Evaluation of the normal thoracic and abdominal aorta diameters by computerized tomography; Avaliacao dos diametros normais da aorta toracica e abdominal pela tomografia computadorizada

    Energy Technology Data Exchange (ETDEWEB)

    Lucarelli, Claudio Luiz

    1995-07-01

    The study was undertaken to evaluate, through computerized tomography, the diameters of the normal thoracic and abdominal aorta, as well as they are connected to gender, age and body surface area; and the ratio between measurements obtained at the ascending and descending limbs of the thoracic aorta, and between the abdominal aortic diameters. For that reason, we measured the widest anteroposterior diameters of the thoracic aortas at the levels of the arch, the root, the pulmonary artery, and the thoracic-abdominal transition, as well as the level of the emergence of the superior mesenteric artery, of the renal hila and just cephalad to the bifurcation of the abdominal aortas of 350 patients without cardiovascular diseases who had undergone computerized tomography of the thorax and/or abdomen for any other reasons. Observation and statistic analyses led us to conclude that: 1) both the thoracic and abdominal aortic diameters are reduced from their proximal to their distal portions; 2) the body surface influences the size of the aorta, although only extreme variations alter the vessel's caliber; 3) vessel diameter was observed to gradually increase with age; 4) men were found to have larger diameters than age matched women; 5) the ratio between the ascending and descending aortic diameters varies according to gender and age; 6) the relations between abdominal aortic diameters measured at the level of renal hila and cephalad to the bifurcation are independent from gender and age. But the relation between those measured at the level of the superior mesenteric artery and cephalad to the bifurcation are linked to gender, but not to age. (author)

  4. Bacteriological evaluation of fresh chicken sausage submitted to gamma radiation; Avaliacao bacteriologica da linguica de frango Frescal submetida a radiacao gama

    Energy Technology Data Exchange (ETDEWEB)

    Borges, Alexandre

    2002-07-01

    Many developed countries have established a goal of self-sufficiency in food production, while many other obtain their principal foreign exchange through food exports. For these reasons, it is essential to eliminate losses in food products. It is no less important to prevent or combat food-transmitted diseases, principally across poultry and poultry derivatives, which play a major role in certain infections and is the focus of national public health goals in order to increase the international commerce. In tropical countries, perishable products represent the largest markets. The population lives in a constant battle against the deterioration of these foods. Such loss is enormous where the climate favors the proliferation of agents of decomposition and acceleration of putrification. Increasing the useful life of these perishable products will provide producers the option of commercializing them in low harvest season, thus achieving higher prices, and providing sensible growth to the agro-industrial market. Treatment of perishables with gamma radiation presently constitutes one of the most modern, safe, and efficient methods for increasing food preservation. The irradiation of foods can offer various special advantages such as: kill or sterilize pathogenic organisms in food, improving their quality and duration, reducing the level of toxics, slow or stop the aging of roots and tubers, disinfect products of animal and vegetable origin thus slowing their decomposition, increasing their shelf-life, and prolonging their conservation refrigeration. The practice of irradiating foods for the treatment of microorganisms has begun to gain momentum in Brazil, where roughly 25% of all food produced annually is lost to disease and insects activity, increased by lack of adequate storage treatments. Various countries have already adopted the method that, when practiced properly by qualified professionals, does not cause side effects other than the extension of useful life. In light of the lack of present data on the irradiation of fresh chicken sausage, the objective of this study is to evaluate determine the efficiency of this method as a process for reducing the microbial load via measurement of the bacteriology of the product before and after gamma radiation. 45 sample of chicken sausage(acquired directly from the poultry industry) were prepared divided in 3 treatments: the first is a control, the second and third using application of 1,5 and 3,0 kGy, respectively. The chicken sausages irradiated with a dose of 1,5 kGy did not have, statistically significant results apparent in the bacteriological measures. Samples irradiated with 3,0 kGy did experience statistically significant reductions. It is concluded that the irradiating the product with a dose of 3,0 kGy is more effective for the reduction of bacterial population, with the data in these trials indicating a 95,3% reduction in total coliforms, 100% removal of fecal coliforms, and 84,0% reduction of mesophiles, relative to the control samples. (author)

  5. Situational quality evaluation of mammography services at state of Minas Gerais, Brazil; Avaliacao situacional da qualidade dos servicos de mamografia do estado de Minas Gerais, Brazil

    Energy Technology Data Exchange (ETDEWEB)

    Joana, Georgia S.; Oliveira, Mauricio de; Andrade, Mauricio C. de; Cesar, Adriana C.Z., E-mail: georgia.santos@saude.mg.gov.b, E-mail: mauricio.cavalcanti@saude.mg.gov.b, E-mail: adrianac@saude.mg.gov.b, E-mail: mauricio.oliveira@saude.mg.gov.b [Secretaria de Estado da Saude de Minas Gerais (SVS/SES-MG), Belo Horizonte, MG (Brazil). Superintendencia de Vigilancia Sanitaria; Oliveira, Marcio A.; Nogueira, Maria do S., E-mail: marcio.alves@saude.mg.gov.b, E-mail: mnogue@cdtn.b [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN-MG), Belo Horizonte, MG (Brazil); Peixoto, Joao E. [Instituto Nacional de Cancer (INCA), Rio de Janeiro, RJ (Brazil)

    2011-07-01

    Breast cancer is the leading cause of cancer deaths in women. Currently, the most effective method for early detection of this cancer is the mammography, and to achieve the standard definition and contrast, the whole system of imaging must operate under optimal conditions. This paper presents the results of the assessment of mammography centers in the state of Minas Gerais, which was held with the aim of supporting the actions of the State Program of Quality Control in Mammography. These results indicated that less than half of mammography achieved the minimum standard of image quality, endorsing the need of a monitoring more efficient and effective, which led to the establishment, in Minas Gerais, of the monthly monitoring of image quality in mammography. (author)

  6. Comparison of the automated evaluation of phantom mama in digital and digitalized images; Comparacao da avaliacao automatizada do phantom mama em imagens digitais e digitalizadas

    Energy Technology Data Exchange (ETDEWEB)

    Santana, Priscila do Carmo, E-mail: pcs@cdtn.b [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Dept. de Engenharia Nuclear. Programa de Pos-Graduacao em Ciencias e Tecnicas Nucleares; Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Fac. de Medicina. Dept. de Propedeutica Complementar; Gomes, Danielle Soares; Oliveira, Marcio Alves; Nogueira, Maria do Socorro, E-mail: mnogue@cdtn.b [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN-MG), Belo Horizonte, MG (Brazil)

    2011-07-01

    Mammography is an essential tool for diagnosis and early detection of breast cancer if it is provided as a very good quality service. The process of evaluating the quality of radiographic images in general, and mammography in particular, can be much more accurate, practical and fast with the help of computer analysis tools. This work compare the automated methodology for the evaluation of scanned digital images the phantom mama. By applied the DIP method techniques was possible determine geometrical and radiometric images evaluated. The evaluated parameters include circular details of low contrast, contrast ratio, spatial resolution, tumor masses, optical density and background in Phantom Mama scanned and digitized images. The both results of images were evaluated. Through this comparison was possible to demonstrate that this automated methodology is presented as a promising alternative for the reduction or elimination of subjectivity in both types of images, but the Phantom Mama present insufficient parameters for spatial resolution evaluation. (author)

  7. Impact of an evaluation quality program of mammography service of Distrito Federal - Brasil; Impacto de um programa de avaliacao da qualidade dos servicos de mamografia do Distrito Federal

    Energy Technology Data Exchange (ETDEWEB)

    Correa, Rosangela da Silveira

    2002-07-01

    Cancer is the second cause of death for Brazilian women and breast cancer is the most common neoplasm amongst women. Mammography is an essential tool for diagnosis and early detection of this disease. In order to be effective, the mammography must be of good quality. This study sought to evaluate the quality of these services in the Federal District and the impact of an intervention involving inspection and education. The universe of 41 mammography services in the Federal District was studied between June and August 2001. Two instruments were used 1) a proposed evaluation protocol of the National Agency for Health Surveillance (ANVISA) and 2) a protocol for evaluation of image quality and care. The intervention included the initial inspection, a training activity, and a formal notification by the health authorities of the Federal District. Image quality was compared before and after the intervention. The existing infrastructure in the DF is of good quality, but the services have low productivity, they do not treat patients sent by the public health system, they have an inadequate geographic distribution with most in the central neighborhood, and the low income female population has restricted access to early detection of cancer. Of the 36 services who completed the study, none was above 90% conformity in image quality before the interventions, whereas 10 were above 90% afterwards. The greatest improvements were in chassis maintenance (services without chassis with defects went from 10 to 25), breast compression (services in conformity went from 7 to 20) and visualization of micro calcifications (32 services in conformity before and 35 afterwards). The results of the ANVISA protocol bore no relation to final image quality, a central issue for early cancer detection. In spite of the existence of many services, most were not of quality and population access was restricted. The intervention under study was shown to be effective for improving quality, nevertheless ongoing action is needed to resolve the remaining problems and to increase the impact. The proposed method for public monitoring should be modified to evaluate primarily the quality of the final exam provided to the consumer. (author)

  8. Residual stress evaluation and curvature behavior of aluminum 7050 peen forming processed; Avaliacao da tensao residual em aluminio 7050 conformado pelo processo peen forming

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Rene Ramos de

    2011-07-01

    Shot peening is a superficial cold work process used to increase the fatigue life evaluated by residual stress measurements. The peen forming process is a variant of the shot peening process, where a curvature in the plate is obtained by the compression of the grains near to the surface. In this paper, the influence of the parameters such as: pressure of shot, ball shot size and thickness of aluminum 7050 samples with respect to residual stress profile and resulting arc height was studied. The evaluation of the residual stress profile was obtained by sin{sup 2} {psi} method. The results show that the formation of the curvature arc height is proportional to the shot peening pressure, of spheres size and inversely proportional to the thickness of the sample, and that stress concentration factor is larger for samples shot peened with small balls. On final of this paper presents an additional study on micro strain and average crystallite size, which can evaluate the profile of the samples after blasting. (author)

  9. Evaluation of the strengthening of the conditions of voltage security using sensitivity analysis; Avaliacao do reforco das condicoes da seguranca de tensao utilizando a analise de sensibilidade

    Energy Technology Data Exchange (ETDEWEB)

    Rosa, A.L.S.; Costa, V.M. da; Peres, W. [Universidade Federal de Juiz de Fora (UFJF), MG (Brazil). Faculdade de Engenharia], Emails: arleilucas@gmail.com, vander@lacee.ufjf.br, wesley.peres@yahoo.com.br; Prada, R.B. [Pontificia Universidade Catolica (PUC-Rio), Rio de Janeiro, RJ (Brazil). Dept. de Engenharia Eletrica], Email: prada@ele.puc-rio.br

    2009-07-01

    Voltage stability or voltage security analysis has motivated an expressive attention of power systems researchers. In this work, a simple and fast method evaluates voltage security and proposes conditions to improve the loading margin. System analysis is carried out in terms of active power transmission path. Sensitivity analysis provides the most adequate buses to active and reactive power redispatch. A sequential iterative methodology to reinforce system conditions is presented. (author)

  10. NMR studies of spin dynamics in cuprates

    International Nuclear Information System (INIS)

    Takigawa, M.; Mitzi, D.B.

    1994-01-01

    The authors report recent NMR results in cuprates. The oxygen Knight shift and the Cu nuclear spin-lattice relaxation rate in Bi 2.1 Sr 1.94 Ca 0.88 Cu 2.07 O 8+σ single crystals revealed a gapless superconducting state, which can be most naturally explained by a d-wave pairing state and the intrinsic disorder in this material. The Cu nuclear spin-spin relaxation rate in underdoped YBa 2 Cu 3 O 6.63 shows distinct temperature dependence from the spin-lattice relaxation rate, providing direct evidence for a pseudo spin-gap near the antiferromagnetic wave vector

  11. NMR studies of spin dynamics in cuprates

    Science.gov (United States)

    Takigawa, M.; Mitzi, D. B.

    1994-04-01

    We report recent NMR results in cuprates. The oxygen Knight shift and the Cu nuclear spin-lattice relaxation rate in Bi2.1Sr1.94Ca0.88Cu2.07O8+δ single crystals revealed a gapless superconducting state, which can be most naturally explained by a d-wave pairing state and the intrinsic disorder in this material. The Cu nuclear spin-spin relaxation rate in underdoped YBa2Cu3O6.63 shows distinct temperature dependence from the spin-lattice relaxation rate, providing direct evidence for a pseudo spin-gap near the antiferromagnetic wave vector.

  12. NMR-tomography of the heart

    International Nuclear Information System (INIS)

    Weikl, A.; Bachmann, K.

    1987-01-01

    The NMR-tomography as a non-invasive imaging process is examined regarding to the value to answer clinical issues. This method allows an evaluation of qualitative, quantitative, morphological and functional parameters. The diagnostic use on the heart shows early myocardial changes, thrombosis, changes in the dynamics of the left ventricle (EDV, ESV, EF), the quantitative wall movement and the blood flow in a shunt defect. The placed value of echocardiography, myocardial scintigraphy and coronary angiography in the diagnosis of acquired valvular heart disease, myocardial perfusion and coronary heart disease is not lowered by the above mentioned method. (orig.) [de

  13. NMR-tomography of the heart

    Energy Technology Data Exchange (ETDEWEB)

    Weikl, A.; Bachmann, K.

    1987-04-03

    The NMR-tomography as a non-invasive imaging process is examined regarding to the value to answer clinical issues. This method allows an evaluation of qualitative, quantitative, morphological and functional parameters. The diagnostic use on the heart shows early myocardial changes, thrombosis, changes in the dynamics of the left ventricle (EDV, ESV, EF), the quantitative wall movement and the blood flow in a shunt defect. The placed value of echocardiography, myocardial scintigraphy and coronary angiography in the diagnosis of acquired valvular heart disease, myocardial perfusion and coronary heart disease is not lowered by the above mentioned method.

  14. Structural study of pyrones by NMR

    International Nuclear Information System (INIS)

    Mandarino, D.G.

    1985-01-01

    Extracts of two species of Aniba, designed Aniba-SA (light petroleum extract) and Aniba-SB (benzene extract), afforded by chromatographic fraccionation some compounds. The isolated compounds were identified using spectrometric data and C 13 -NMR coupled and decompled spectra of pyrones were registered. Measurement of the heteronuclear residual coupling by irradiation proton frequency off-resonance was used for distinguish C-5, C-7 and C-8 carbons of the pyrones SB-1, SB-3, SB-4 and SB-5. (M.J.C.) [pt

  15. Touch NMR: An NMR Data Processing Application for the iPad

    Science.gov (United States)

    Li, Qiyue; Chen, Zhiwei; Yan, Zhiping; Wang, Cheng; Chen, Zhong

    2014-01-01

    Nuclear magnetic resonance (NMR) spectroscopy has become one of the most powerful technologies to aid research in numerous scientific disciplines. With the development of consumer electronics, mobile devices have played increasingly important roles in our daily life. However, there is currently no application available for mobile devices able to…

  16. Extracting protein dynamics information from overlapped NMR signals using relaxation dispersion difference NMR spectroscopy.

    Science.gov (United States)

    Konuma, Tsuyoshi; Harada, Erisa; Sugase, Kenji

    2015-12-01

    Protein dynamics plays important roles in many biological events, such as ligand binding and enzyme reactions. NMR is mostly used for investigating such protein dynamics in a site-specific manner. Recently, NMR has been actively applied to large proteins and intrinsically disordered proteins, which are attractive research targets. However, signal overlap, which is often observed for such proteins, hampers accurate analysis of NMR data. In this study, we have developed a new methodology called relaxation dispersion difference that can extract conformational exchange parameters from overlapped NMR signals measured using relaxation dispersion spectroscopy. In relaxation dispersion measurements, the signal intensities of fluctuating residues vary according to the Carr-Purcell-Meiboon-Gill pulsing interval, whereas those of non-fluctuating residues are constant. Therefore, subtraction of each relaxation dispersion spectrum from that with the highest signal intensities, measured at the shortest pulsing interval, leaves only the signals of the fluctuating residues. This is the principle of the relaxation dispersion difference method. This new method enabled us to extract exchange parameters from overlapped signals of heme oxygenase-1, which is a relatively large protein. The results indicate that the structural flexibility of a kink in the heme-binding site is important for efficient heme binding. Relaxation dispersion difference requires neither selectively labeled samples nor modification of pulse programs; thus it will have wide applications in protein dynamics analysis.

  17. Extracting protein dynamics information from overlapped NMR signals using relaxation dispersion difference NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Konuma, Tsuyoshi [Icahn School of Medicine at Mount Sinai, Department of Structural and Chemical Biology (United States); Harada, Erisa [Suntory Foundation for Life Sciences, Bioorganic Research Institute (Japan); Sugase, Kenji, E-mail: sugase@sunbor.or.jp, E-mail: sugase@moleng.kyoto-u.ac.jp [Kyoto University, Department of Molecular Engineering, Graduate School of Engineering (Japan)

    2015-12-15

    Protein dynamics plays important roles in many biological events, such as ligand binding and enzyme reactions. NMR is mostly used for investigating such protein dynamics in a site-specific manner. Recently, NMR has been actively applied to large proteins and intrinsically disordered proteins, which are attractive research targets. However, signal overlap, which is often observed for such proteins, hampers accurate analysis of NMR data. In this study, we have developed a new methodology called relaxation dispersion difference that can extract conformational exchange parameters from overlapped NMR signals measured using relaxation dispersion spectroscopy. In relaxation dispersion measurements, the signal intensities of fluctuating residues vary according to the Carr-Purcell-Meiboon-Gill pulsing interval, whereas those of non-fluctuating residues are constant. Therefore, subtraction of each relaxation dispersion spectrum from that with the highest signal intensities, measured at the shortest pulsing interval, leaves only the signals of the fluctuating residues. This is the principle of the relaxation dispersion difference method. This new method enabled us to extract exchange parameters from overlapped signals of heme oxygenase-1, which is a relatively large protein. The results indicate that the structural flexibility of a kink in the heme-binding site is important for efficient heme binding. Relaxation dispersion difference requires neither selectively labeled samples nor modification of pulse programs; thus it will have wide applications in protein dynamics analysis.

  18. Proton NMR studies on Megaphaera elsdenii flavodoxin : structure elucidation by 2D-NMR and implications

    NARCIS (Netherlands)

    Mierlo, van C.

    1990-01-01

    1H NMR techniques have been applied for a thorough study of the uncrystallizable Megasphaera elsdenii flavodoxin in its three redox states. The aim of the research project described in this thesis was to obtain answers regarding questions

  19. Crystallographic and dynamic aspects of solid-state NMR calibration compounds: towards ab initio NMR crystallography

    DEFF Research Database (Denmark)

    Li, Xiaozhou; Tapmeyer, Lukas; Bolte, Michael

    2016-01-01

    The excellent results of dispersion-corrected density functional theory (DFT-D) calculations for static systems have been well established over the past decade. The introduction of dynamics into DFT-D calculations is a target, especially for the field of molecular NMR crystallography. Four 13C ss...

  20. 1H NMR and Multivariate Analysis for Geographic Characterization of Commercial Extra Virgin Olive Oil: A Possible Correlation with Climate Data

    Directory of Open Access Journals (Sweden)

    Domenico Rongai

    2017-11-01

    Full Text Available 1H Nuclear Magnetic Resonance (NMR spectroscopy coupled with multivariate analysis has been applied in order to investigate metabolomic profiles of more than 200 extravirgin olive oils (EVOOs collected in a period of over four years (2009–2012 from different geographic areas. In particular, commercially blended EVOO samples originating from different Italian regions (Tuscany, Sicily and Apulia, as well as European (Spain and Portugal and non-European (Tunisia, Turkey, Chile and Australia countries. Multivariate statistical analysis (Principal Component Analisys (PCA and Orthogonal Partial Least Squares Discriminant Analysis (OPLS-DA applied on the NMR data revealed the existence of marked differences between Italian (in particular from Tuscany, Sicily and Apulia regions and foreign (in particular Tunisian EVOO samples. A possible correlation with available climate data has been also investigated. These results aim to develop a powerful NMR-based tool able to protect Italian olive oil productions.

  1. In vivo NMR spectroscopy of ripening avocado

    International Nuclear Information System (INIS)

    Bennett, A.B.; Smith, G.M.; Nichols, B.

    1987-01-01

    Ripening of avocado fruit is associated with a dramatic increase in respiration. Previous studies have indicated that the increase in respiration is brought about by activation of the glycolytic reaction catalyzing the conversion of fructose-6-phosphate to fructose 1,6-bisphosphate. The authors reinvestigated the proposed role of glycolytic regulation in the respiratory increase using in vivo 31 P nuclear magnetic resonance (NMR) spectroscopy using an external surface coil and analysis of phosphofructokinase (PFK), phosphofructophosphotransferase (PFP), and fructose 2,6-bisphosphate (fru 2,6-P 2 ) levels in ripening avocado fruit. In vivo 31 P NMR spectroscopy revealed large increases in ATP levels accompanying the increase in respiration. Both glycolytic enzymes, PFK and PFP, were present in avocado fruit, with the latter activity being highly stimulated by fru 2,6-P 2 . Fructose 2,6-bisphosphate levels increased approximately 90% at the onset of ripening, indicating that the respiratory increase in ripening avocado may be regulated by the activation of PFP brought about by an increase in fru 2,6-P 2

  2. The D0 solenoid NMR magnetometer

    International Nuclear Information System (INIS)

    Sten Uldall Hansen; Terry Kiper; Tom Regan; John Lofgren

    2002-01-01

    A field monitoring system for the 2 Tesla Solenoid of the D0 detector is described. It is comprised of a very small NMR probe cabled to a DSP based signal processing board. The design magnetic field range is from 1.0 to 2.2 Tesla, corresponding to an RF frequency range of 42.57 to 93.67 MHz. The desired an accuracy is one part in 10 5 . To minimize material in the interaction region of the D0 detector, the overall thickness of the NMR probe is 4 mm, including its mounting plate, and its width is 10 mm. To minimize cable mass, 4mm diameter IMR-100A cables are used for transmitting the RF signals from a nearby patch panel 25 meters to each of four probes mounted within the bore of the solenoid. RG213U cables 45 meters long are used to send the RF from the movable counting house to the patch panel. With this setup, the detector signal voltage at the moving counting room is in the range of 250-400 mV

  3. Residue specific hydration of primary cell wall potato pectin identified by solid-state 13C single-pulse MAS and CP/MAS NMR spectroscopy

    DEFF Research Database (Denmark)

    Larsen, Flemming Hofmann; Chrestensen, Inge Byg; Damager, Iben

    2011-01-01

    Hydration of rhamnogalacturonan-I (RG-I) derived from potato cell wall was analyzed by 13C single-pulse (SP) magic-angle-spinning (MAS) and 13C cross-polarization (CP) MAS nuclear magnetic resonance (NMR) and supported by 2H SP/MAS NMR experiments. The study shows that the arabinan side chains...... hydrate more readily than the galactan side chains and suggests that the overall hydration properties can be controlled by modifying the ratio of these side chains. Enzymatic modification of native (NA) RG-I provided samples with reduced content of arabinan (sample DA), galactan (sample DG), or both side...... chains (sample DB). Results of these samples suggested that hydration properties were determined by the length and character of the side chains. NA and DA exhibited similar hydration characteristics, whereas DG and DB were difficult to hydrate because of the less hydrophilic properties of the rhamnose...

  4. System of liquid thermostatic control for jet experiments on NMR

    International Nuclear Information System (INIS)

    Selivanov, S.I.; Bogatkin, R.A.; Ershov, B.A.

    1983-01-01

    The system of liquid thermostating of a sensor of NMR spectrometer, used as a registering device in the method of continuous and interrupting stream, is described. Such method of thermostating permits to make kinetic measurements in the temperature range from -40 to +60 deg C with the accuracy +-0.1 deg C and removes the necessity for applying secondary temperature NMR standards

  5. NMR-Metabolic Methodology in the Study of GM Foods

    Science.gov (United States)

    The 1H NMR methodology used in the study of genetically modified (GM) foodstuff is discussed. The study of transgenic lettuce (Lactuca sativa cv "Luxor") over-expressing the KNAT1 gene from Arabidopsis is presented as a novel study-case. The 1H NMR metabolic profiling was carried out. Twenty-two wat...

  6. Rapid prediction of multi-dimensional NMR data sets

    International Nuclear Information System (INIS)

    Gradmann, Sabine; Ader, Christian; Heinrich, Ines; Nand, Deepak; Dittmann, Marc; Cukkemane, Abhishek; Dijk, Marc van; Bonvin, Alexandre M. J. J.; Engelhard, Martin; Baldus, Marc

    2012-01-01

    We present a computational environment for Fast Analysis of multidimensional NMR DAta Sets (FANDAS) that allows assembling multidimensional data sets from a variety of input parameters and facilitates comparing and modifying such “in silico” data sets during the various stages of the NMR data analysis. The input parameters can vary from (partial) NMR assignments directly obtained from experiments to values retrieved from in silico prediction programs. The resulting predicted data sets enable a rapid evaluation of sample labeling in light of spectral resolution and structural content, using standard NMR software such as Sparky. In addition, direct comparison to experimental data sets can be used to validate NMR assignments, distinguish different molecular components, refine structural models or other parameters derived from NMR data. The method is demonstrated in the context of solid-state NMR data obtained for the cyclic nucleotide binding domain of a bacterial cyclic nucleotide-gated channel and on membrane-embedded sensory rhodopsin II. FANDAS is freely available as web portal under WeNMR (http://www.wenmr.eu/services/FANDAShttp://www.wenmr.eu/services/FANDAS).

  7. Two-dimensional NMR spectroscopy. Applications for chemists and biochemists

    International Nuclear Information System (INIS)

    Croasmun, W.R.; Carlson, R.M.K.

    1987-01-01

    Two-dimensional nuclear magnetic resonance spectroscopy (2-D NMR) has become a very powerful class of experiments (in the hands of an adept scientist) with broad adaptability to new situations. It is the product of a happy marriage between modern pulse FT-NMR technology, with its large memory and high-speed computers, and the physicists and chemists who love to manipulate spin systems. Basic 2-D experiments are now a standard capability of modern NMR spectrometers, and this timely book intends to make 2-D NMR users of those who are familiar with normal 1-D NMR. The 2-D NMR goal is correlation of the lines of the observed NMR spectrum with other properties of the system. This book deals with applications to high-resolution spectrum analysis, utilizing either coupling between the NMR-active nuclei or chemical exchange to perform the correlation. The coupling can be scalar (through bonds) or direct through space (within 5 A). The coupling may be homonuclear (between like nuclei) or heteronuclear

  8. Rapid prediction of multi-dimensional NMR data sets

    Energy Technology Data Exchange (ETDEWEB)

    Gradmann, Sabine; Ader, Christian [Utrecht University, Faculty of Science, Bijvoet Center for Biomolecular Research (Netherlands); Heinrich, Ines [Max Planck Institute for Molecular Physiology, Department of Physical Biochemistry (Germany); Nand, Deepak [Utrecht University, Faculty of Science, Bijvoet Center for Biomolecular Research (Netherlands); Dittmann, Marc [Max Planck Institute for Molecular Physiology, Department of Physical Biochemistry (Germany); Cukkemane, Abhishek; Dijk, Marc van; Bonvin, Alexandre M. J. J. [Utrecht University, Faculty of Science, Bijvoet Center for Biomolecular Research (Netherlands); Engelhard, Martin [Max Planck Institute for Molecular Physiology, Department of Physical Biochemistry (Germany); Baldus, Marc, E-mail: m.baldus@uu.nl [Utrecht University, Faculty of Science, Bijvoet Center for Biomolecular Research (Netherlands)

    2012-12-15

    We present a computational environment for Fast Analysis of multidimensional NMR DAta Sets (FANDAS) that allows assembling multidimensional data sets from a variety of input parameters and facilitates comparing and modifying such 'in silico' data sets during the various stages of the NMR data analysis. The input parameters can vary from (partial) NMR assignments directly obtained from experiments to values retrieved from in silico prediction programs. The resulting predicted data sets enable a rapid evaluation of sample labeling in light of spectral resolution and structural content, using standard NMR software such as Sparky. In addition, direct comparison to experimental data sets can be used to validate NMR assignments, distinguish different molecular components, refine structural models or other parameters derived from NMR data. The method is demonstrated in the context of solid-state NMR data obtained for the cyclic nucleotide binding domain of a bacterial cyclic nucleotide-gated channel and on membrane-embedded sensory rhodopsin II. FANDAS is freely available as web portal under WeNMR (http://www.wenmr.eu/services/FANDAShttp://www.wenmr.eu/services/FANDAS).

  9. Improved Baseline in 29Si NMR Spectra of Water Glasses

    Czech Academy of Sciences Publication Activity Database

    Schraml, Jan; Sandor, P.; Korec, S.; Krump, M.; Foller, B.

    2013-01-01

    Roč. 51, č. 7 (2013), s. 403-406 ISSN 0749-1581 Grant - others:GA MPO(CZ) FR-TI1/335; GA MŠk(CZ) LM2011020 Institutional support: RVO:67985858 Keywords : NMR * 29Si NMR * acoustic ringing Subject RIV: JI - Composite Materials Impact factor: 1.559, year: 2013

  10. Fluid-Rock Characterization and Interactions in NMR Well Logging

    Energy Technology Data Exchange (ETDEWEB)

    George J. Hirasaki; Kishore K. Mohanty

    2005-09-05

    The objective of this report is to characterize the fluid properties and fluid-rock interactions that are needed for formation evaluation by NMR well logging. The advances made in the understanding of NMR fluid properties are summarized in a chapter written for an AAPG book on NMR well logging. This includes live oils, viscous oils, natural gas mixtures, and the relation between relaxation time and diffusivity. Oil based drilling fluids can have an adverse effect on NMR well logging if it alters the wettability of the formation. The effect of various surfactants on wettability and surface relaxivity are evaluated for silica sand. The relation between the relaxation time and diffusivity distinguishes the response of brine, oil, and gas in a NMR well log. A new NMR pulse sequence in the presence of a field gradient and a new inversion technique enables the T{sub 2} and diffusivity distributions to be displayed as a two-dimensional map. The objectives of pore morphology and rock characterization are to identify vug connectivity by using X-ray CT scan, and to improve NMR permeability correlation. Improved estimation of permeability from NMR response is possible by using estimated tortuosity as a parameter to interpolate between two existing permeability models.

  11. Solution NMR Spectroscopy in Target-Based Drug Discovery.

    Science.gov (United States)

    Li, Yan; Kang, Congbao

    2017-08-23

    Solution NMR spectroscopy is a powerful tool to study protein structures and dynamics under physiological conditions. This technique is particularly useful in target-based drug discovery projects as it provides protein-ligand binding information in solution. Accumulated studies have shown that NMR will play more and more important roles in multiple steps of the drug discovery process. In a fragment-based drug discovery process, ligand-observed and protein-observed NMR spectroscopy can be applied to screen fragments with low binding affinities. The screened fragments can be further optimized into drug-like molecules. In combination with other biophysical techniques, NMR will guide structure-based drug discovery. In this review, we describe the possible roles of NMR spectroscopy in drug discovery. We also illustrate the challenges encountered in the drug discovery process. We include several examples demonstrating the roles of NMR in target-based drug discoveries such as hit identification, ranking ligand binding affinities, and mapping the ligand binding site. We also speculate the possible roles of NMR in target engagement based on recent processes in in-cell NMR spectroscopy.

  12. SPE-NMR metabolite sub-profiling of urine

    NARCIS (Netherlands)

    Jacobs, D.M.; Spiesser, L.; Garnier, M.; Roo, de N.; Dorsten, van F.; Hollebrands, B.; Velzen, van E.; Draijer, R.; Duynhoven, van J.P.M.

    2012-01-01

    NMR-based metabolite profiling of urine is a fast and reproducible method for detection of numerous metabolites with diverse chemical properties. However, signal overlap in the (1)H NMR profiles of human urine may hamper quantification and identification of metabolites. Therefore, a new method has

  13. Compositional differences among Chinese soy sauce types studied by (13)C NMR spectroscopy coupled with multivariate statistical analysis.

    Science.gov (United States)

    Kamal, Ghulam Mustafa; Wang, Xiaohua; Bin Yuan; Wang, Jie; Sun, Peng; Zhang, Xu; Liu, Maili

    2016-09-01

    Soy sauce a well known seasoning all over the world, especially in Asia, is available in global market in a wide range of types based on its purpose and the processing methods. Its composition varies with respect to the fermentation processes and addition of additives, preservatives and flavor enhancers. A comprehensive (1)H NMR based study regarding the metabonomic variations of soy sauce to differentiate among different types of soy sauce available on the global market has been limited due to the complexity of the mixture. In present study, (13)C NMR spectroscopy coupled with multivariate statistical data analysis like principle component analysis (PCA), and orthogonal partial least square-discriminant analysis (OPLS-DA) was applied to investigate metabonomic variations among different types of soy sauce, namely super light, super dark, red cooking and mushroom soy sauce. The main additives in soy sauce like glutamate, sucrose and glucose were easily distinguished and quantified using (13)C NMR spectroscopy which were otherwise difficult to be assigned and quantified due to serious signal overlaps in (1)H NMR spectra. The significantly higher concentration of sucrose in dark, red cooking and mushroom flavored soy sauce can directly be linked to the addition of caramel in soy sauce. Similarly, significantly higher level of glutamate in super light as compared to super dark and mushroom flavored soy sauce may come from the addition of monosodium glutamate. The study highlights the potentiality of (13)C NMR based metabonomics coupled with multivariate statistical data analysis in differentiating between the types of soy sauce on the basis of level of additives, raw materials and fermentation procedures. Copyright © 2016 Elsevier B.V. All rights reserved.

  14. Crystallographically-based analysis of the NMR spectra of maghemite

    International Nuclear Information System (INIS)

    Spiers, K.M.; Cashion, J.D.

    2012-01-01

    All possible iron environments with respect to nearest neighbour vacancies in vacancy-ordered and vacancy-disordered maghemite have been evaluated and used as the foundation for a crystallographically-based analysis of the published NMR spectra of maghemite. The spectral components have been assigned to particular configurations and excellent agreement obtained in comparing predicted spectra with published spectra taken in applied magnetic fields. The broadness of the published NMR lines has been explained by calculations of the magnetic dipole fields at the various iron sites and consideration of the supertransferred hyperfine fields. - Highlights: ► Analysis of 57 Fe NMR of maghemite based on vacancy ordering and nearest neighbour vacancies. ► Assignment of NMR spectral components based on crystallographic analysis of unique iron sites. ► Strong agreement between predicted spectra and published spectra taken in applied magnetic fields. ► Maghemite NMR spectral broadening due to various iron sites and supertransferred hyperfine field.

  15. NMR and the surgery of tumours at the craniocervical junction

    International Nuclear Information System (INIS)

    Ahyai, A.; Matsumara, A.; Rittmeyer, K.

    1987-01-01

    The diagnosis of tumors in the posterior fossa and at the craniocervical junction has always been problematic. In this region of the brain a clear visualization of the exact extent and relations of a space-occupying lesion is indispensable in assessing whether it is operable. Even though a tumor with its perifocal edema can be detected by CT, NMR opens new perspectives for the neurosurgeon. The authors present these cases in 3 groups. Group 1 comprises patients for whom NMR results contra-indicated operation. Group II consists of patients who would probably not have been operated on prior to the use of NMR. Group III includes patients who would probably not have been operated on prior to the use of NMR (e.g arachnoid cysts, Dandy-Walker malformations, etc); the excellent multi-dimensional imaging by NMR rendered the advisability of operation questionable, so that improved diagnostics may have spared the patients unnecessary operations

  16. $\\beta$-NMR of copper isotopes in ionic liquids

    CERN Multimedia

    We propose to test the feasibility of spin-polarization and $\\beta$-NMR studies on several short-lived copper isotopes, $^{58}$ Cu, $^{74}$Cu and $^{75}$Cu in crystals and liquids. The motivation is given by biological studies of Cu with $\\beta$-NMR in liquid samples, since Cu is present in a large number of enzymes involved in electron transfer and activation of oxygen. The technique is based on spin-polarization via optical pumping in the new VITO beamline. We will use the existing lasers, NMR magnet and NMR chambers and we will prepare a new optical pumping system. The studies will be devoted to tests of achieved $\\beta$-asymmetry in solid hosts, the behaviour of asymmetry when increasing vacuum, and finally NMR scans in ionic liquids. The achieved spin polarization will be also relevant for the plans to measure with high precision the magnetic moments of neutron-rich Cu isotopes.

  17. Dynamics of solutions and fluid mixtures by NMR

    International Nuclear Information System (INIS)

    Delpuech, J.J.

    1994-01-01

    After a short introduction to NMR spectroscopy, with a special emphasis on dynamical aspects, an overview on two fundamental aspects of molecular dynamics, NMR relaxation and its relationship with molecular reorientation, and magnetization transfer phenomena induced by molecular rate processes (dynamic NMR) is presented, followed by specific mechanisms of relaxation encountered in paramagnetic systems or with quadrupolar nuclei. Application fields are then reviewed: solvent exchange on metal ions with a variable pressure NMR approach, applications of field gradients in NMR, aggregation phenomena and micro-heterogeneity in surfactant solutions, polymers and biopolymers in the liquid state, liquid-like molecules in rigid matrices and in soft matter (swollen polymers and gels, fluids in and on inorganic materials, food)

  18. Value of NMR logging for heavy oil characterization

    Energy Technology Data Exchange (ETDEWEB)

    Chen, S.; Chen, J.; Georgi, D. [Baker Hughes, Calgary, AB (Canada); Sun, B. [Chevron Energy Technology Co., Calgary, AB (Canada)

    2008-07-01

    Non-conventional, heavy oil fields are becoming increasingly important to the security of energy supplies and are becoming economically profitable to produce. Heavy oil reservoirs are difficult to evaluate since they are typically shallow and the connate waters are very fresh. Other heavy oil reservoirs are oil-wet where the resistivities are not indicative of saturation. Nuclear magnetic resonance (NMR) detects molecular level interactions. As such, it responds distinctively to different hydrocarbon molecules, thereby opening a new avenue for constituent analysis. This feature makes NMR a more powerful technique than bulk oil density or viscosity measurements for characterizing oils, and is the basis for detecting gas in heavy oil fields. NMR logging, which measures fluid in pore space directly, is capable of separating oil from water. It is possible to discern movable from bound water by analyzing NMR logs. The oil viscosity can be also quantified from NMR logs, NMR relaxation time and diffusivity estimates. The unique challenges for heavy oil reservoir characterization for the NMR technique were discussed with reference to the extra-fast decay of the NMR signal in response to extra-heavy oil/tars, and the lack of sensitivity in measuring very slow diffusion of heavy oil molecules. This paper presented various methods for analyzing heavy oil reservoirs in different viscosity ranges. Heavy oil fields in Venezuela, Kazakhstan, Canada, Alaska and the Middle East were analyzed using different data interpretation approaches based on the reservoir formation characteristics and the heavy oil type. NMR direct fluid typing was adequate for clean sands and carbonate reservoirs while integrated approaches were used to interpret extra heavy oils and tars. It was concluded that NMR logs can provide quantitative measures for heavy oil saturation, identify sweet spots or tar streaks, and quantify heavy oil viscosity within reasonable accuracy. 14 refs., 16 figs.

  19. Investigation of zeolites by solid state quadrapole NMR

    International Nuclear Information System (INIS)

    Janssen, R.

    1990-01-01

    The subject of this thesis is the NMR investigation of zeolites. The nature and properties of zeolites are discussed. Some of the basic priniples of NMR techniques on quadrupole nuclei are presented. A special technique, namely a two-dimensional nutation experiment is discussed in detail. The theory of the nutation experiment for quadrupole spin species with spin quantum number 3/2 as well as 5/2 is presented. For both spin spcies the theoretical spectra are compared with experimental results. It is also shown that the nutation expeirment can be performed with several pulse schemes. It is shown how phase-sensitive pure-absorption nutation spectra can be obtained and an NMR-probe is presented that is capable of performing NMR experiments at high (up to 500 degree C) temperatures. The two-dimensional nutation NMR technique has been applied to sodium cations in zeolite NaA. For this purpose a numbre of zeolite samples were prepared that contained different amounts of water. With the aid of nutation NMR the hydration of the zeolite can be studied and conclusions can be drawn about the symmetry of the surrounding of the sodium cations. With the aid of an extension of the nutation NMR experiment: Rotary Echo Nutation NMR, it is shown that in zeolite NaA, in various stages of hydration, the sodium cations or water molecules are mobile. Proof is given by means of high-temperature 23 Na-NMR that dehydrates zeolite NaA undergoes a phase transition at ca. 120 degree C. In a high-temperature NMR investigation of zeolite ZSM-5 it is shown that the sodium ions start to execute motions when the temperature is increased. (author). 198 refs.; 72 figs.; 6 tabs

  20. STRUCTURAL STUDY AND INVESTIGATION OF NMR TENSORS ...

    African Journals Online (AJOL)

    theory. The structural and vibrational properties of dopamine-4-N7GUA and ... There is evidence, however, that DA is involved in the ... spectra to the results of ab initio gauge-invariant atomic orbital (GIAO) [14-17] and continuous- ..... Nicholls, G. Proteins, transmitter & synapses, Blackwell Scientific Publication: Scotland;.

  1. Variations of NMR signals by hyperpolarization and ultrasound; Variation von NMR-Signalen durch Hyperpolarisation und Ultraschall

    Energy Technology Data Exchange (ETDEWEB)

    Engelbertz, A.

    2006-07-01

    In this thesis it is described how p-NMR can be applied to metals with verlo low hydrogen concentrations and how a combination of ultrasound and NMR can lead to an improvement of the measureing method. As examples measurements on H{sub 2}O and ethanol are described. (HSI)

  2. High Magnetic Field Vortex Microscopy by NMR

    Science.gov (United States)

    Mitrović, V. F.; Sigmund, E. E.; Bachman, H. N.; Halperin, W. P.; Reyes, A. P.; Kuhns, P.; Moulton, W. G.

    2001-03-01

    At low temperatures the ^17O NMR spectrum of HTS exhibits a characteristic vortex lattice line shape. Measurements of spin-lattice relaxation rate, T_1-1, across the vortex spectrum represent a probe of low-energy quasiparticle excitations as a function of distance from the vortex core. We report ^17O(2,3) T_1-1 measurements of YBa_2Cu_3O7 at low temperatures in magnetic fields up to 37 T. We find that the rate increases on approaching the vortex core. In the vortex core region at 37 T we observe an additional increase in the relaxation rate. The temperature dependence of the rate will also be discussed. Work at Northwestern University is supported by the NSF (DMR 91-20000) through the Science and Technology Center for Superconductivity.

  3. INFOS: spectrum fitting software for NMR analysis

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Albert A., E-mail: alsi@nmr.phys.chem.ethz.ch [ETH Zürich, Physical Chemistry (Switzerland)

    2017-02-15

    Software for fitting of NMR spectra in MATLAB is presented. Spectra are fitted in the frequency domain, using Fourier transformed lineshapes, which are derived using the experimental acquisition and processing parameters. This yields more accurate fits compared to common fitting methods that use Lorentzian or Gaussian functions. Furthermore, a very time-efficient algorithm for calculating and fitting spectra has been developed. The software also performs initial peak picking, followed by subsequent fitting and refinement of the peak list, by iteratively adding and removing peaks to improve the overall fit. Estimation of error on fitting parameters is performed using a Monte-Carlo approach. Many fitting options allow the software to be flexible enough for a wide array of applications, while still being straightforward to set up with minimal user input.

  4. NMR Measurements of Granular Flow and Compaction

    Science.gov (United States)

    Fukushima, Eiichi

    1998-03-01

    Nuclear magnetic resonance (NMR) can be used to measure statistical distributions of granular flow velocity and fluctuations of velocity, as well as spatial distributions of particulate concentration, flow velocity, its fluctuations, and other parameters that may be derived from these. All measurements have been of protons in liquid-containing particles such as mustard seeds or pharmaceutical pills. Our favorite geometry has been the slowly rotating partially filled rotating drum with granular flow taking place along the free surface of the particles. All the above-mentioned parameters have been studied as well as a spatial distribution of particulate diffusion coefficients, energy dissipation due to collisions, as well as segregation of non-uniform mixtures of granular material. Finally, we describe some motions of granular material under periodic vibrations.

  5. NMR spectroscopy: a tool for conformational analysis

    International Nuclear Information System (INIS)

    Tormena, Claudio F.; Cormanich, Rodrigo A.; Rittner, Roberto; Freitas, Matheus P.

    2011-01-01

    The present review deals with the application of NMR data to the conformational analysis of simple organic compounds, together with other experimental methods like infrared spectroscopy and with theoretical calculations. Each sub-section describes the results for a group of compounds which belong to a given organic function like ketones, esters, etc. Studies of a single compound, even of special relevance, were excluded since the main goal of this review is to compare the results for a given function, where different substituents were used or small structural changes were introduced in the substrate, in an attempt to disclose their effects in the conformational equilibrium. Moreover, the huge amount of data available in the literature, on this research field, imposed some limitations which will be detailed in the Introduction, but it can be reminded in advance that these limitations include mostly the period when these results were published. (author)

  6. Optimization of NMR spectroscopy of encapsulated proteins dissolved in low viscosity fluids

    International Nuclear Information System (INIS)

    Nucci, Nathaniel V.; Marques, Bryan S.; Bédard, Sabrina; Dogan, Jakob; Gledhill, John M.; Moorman, Veronica R.; Peterson, Ronald W.; Valentine, Kathleen G.; Wand, Alison L.; Wand, A. Joshua

    2011-01-01

    Comprehensive application of solution NMR spectroscopy to studies of macromolecules remains fundamentally limited by the molecular rotational correlation time. For proteins, molecules larger than 30 kDa require complex experimental methods, such as TROSY in conjunction with isotopic labeling schemes that are often expensive and generally reduce the potential information available. We have developed the reverse micelle encapsulation strategy as an alternative approach. Encapsulation of proteins within the protective nano-scale water pool of a reverse micelle dissolved in ultra-low viscosity nonpolar solvents overcomes the slow tumbling problem presented by large proteins. Here, we characterize the contributions from the various components of the protein-containing reverse micelle system to the rotational correlation time of the encapsulated protein. Importantly, we demonstrate that the protein encapsulated in the reverse micelle maintains a hydration shell comparable in size to that seen in bulk solution. Using moderate pressures, encapsulation in ultra-low viscosity propane or ethane can be used to magnify this advantage. We show that encapsulation in liquid ethane can be used to reduce the tumbling time of the 43 kDa maltose binding protein from ∼23 to ∼10 ns. These conditions enable, for example, acquisition of TOCSY-type data resolved on the adjacent amide NH for the 43 kDa encapsulated maltose binding protein dissolved in liquid ethane, which is typically impossible for proteins of such size without use of extensive deuteration or the TROSY effect.

  7. Enzymatic and acidic degradation of high molecular weight dextran into low molecular weight and its characterizations using novel Diffusion-ordered NMR spectroscopy.

    Science.gov (United States)

    Iqbal, Samina; Marchetti, Roberta; Aman, Afsheen; Silipo, Alba; Qader, Shah Ali Ul; Molinaro, Antonio

    2017-10-01

    Low molecular weight fractions were derived from native high molecular weight dextran produced by Leuconostoc mesenteroides KIBGE-IB26. Structural characterization of native and low molecular weight fractions obtained after acidic and enzymatic hydrolysis was done using FTIR and NMR spectroscopy. The molecular weight was estimated using Diffusion Ordered NMR spectroscopy. Native dextran (892kDa) is composed of α-(1→6) glycosidic linkage along with α-(1→3) branching. Major proportion of 528kDa dextran was obtained after prolong enzymatic hydrolysis however, an effective acidic treatment at pH-1.4 up to 02 and 04h of exposure resulted in the formation of 77kDa and 57kDa, respectively. The increment in pH from 1.4 to 1.8 lowered the hydrolysis efficiency and resulted in the formation of 270kDa dextran fraction. The results suggest that derived low molecular weight water soluble fractions can be utilized as a drug delivery carrier along with multiple application relating pharmaceutical industries. Copyright © 2017 Elsevier B.V. All rights reserved.

  8. ImatraNMR: Novel software for batch integration and analysis of quantitative NMR spectra

    Science.gov (United States)

    Mäkelä, A. V.; Heikkilä, O.; Kilpeläinen, I.; Heikkinen, S.

    2011-08-01

    Quantitative NMR spectroscopy is a useful and important tool for analysis of various mixtures. Recently, in addition of traditional quantitative 1D 1H and 13C NMR methods, a variety of pulse sequences aimed for quantitative or semiquantitative analysis have been developed. To obtain actual usable results from quantitative spectra, they must be processed and analyzed with suitable software. Currently, there are many processing packages available from spectrometer manufacturers and third party developers, and most of them are capable of analyzing and integration of quantitative spectra. However, they are mainly aimed for processing single or few spectra, and are slow and difficult to use when large numbers of spectra and signals are being analyzed, even when using pre-saved integration areas or custom scripting features. In this article, we present a novel software, ImatraNMR, designed for batch analysis of quantitative spectra. In addition to capability of analyzing large number of spectra, it provides results in text and CSV formats, allowing further data-analysis using spreadsheet programs or general analysis programs, such as Matlab. The software is written with Java, and thus it should run in any platform capable of providing Java Runtime Environment version 1.6 or newer, however, currently it has only been tested with Windows and Linux (Ubuntu 10.04). The software is free for non-commercial use, and is provided with source code upon request.

  9. NMR study of hyper-polarized 129Xe and applications to liquid-phase NMR experiments

    International Nuclear Information System (INIS)

    Marion, D.

    2008-07-01

    In liquid samples where both nuclear polarization and spin density are strong, the magnetization dynamics, which can be analysed by NMR (nuclear magnetic resonance) methods, is deeply influenced by the internal couplings induced by local dipolar fields. The present thesis describes some of the many consequences associated to the presence in the sample of concentrated xenon hyper-polarized by an optical pumping process. First, we deal with the induced modifications in frequency and line width of the proton and xenon spectra, then we present the results of SPIDER, a coherent polarization transfer experiment designed to enhance the polarization of protons, in order to increase their NMR signal level. A third part is dedicated to the description of the apparition of repeated chaotic maser emissions by un unstable xenon magnetization coupled to the detection coil tuned at the xenon Larmor frequency (here 138 MHz). In the last part, we present a new method allowing a better tuning of any NMR detection probe and resulting in sensible gains in terms of sensitivity and signal shaping. Finally, we conclude with a partial questioning of the classical relaxation theory in the specific field of highly polarized and concentrated spin systems in a liquid phase. (author)

  10. Global host metabolic response to Plasmodium vivax infection: a 1H NMR based urinary metabonomic study

    Directory of Open Access Journals (Sweden)

    Sengupta Arjun

    2011-12-01

    Full Text Available Abstract Background Plasmodium vivax is responsible for the majority of malarial infection in the Indian subcontinent. This species of the parasite is generally believed to cause a relatively benign form of the disease. However, recent reports from different parts of the world indicate that vivax malaria can also have severe manifestation. Host response to the parasite invasion is thought to be an important factor in determining the severity of manifestation. In this paper, attempt was made to determine the host metabolic response associated with P. vivax infection by means of NMR spectroscopy-based metabonomic techniques in an attempt to better understand the disease pathology. Methods NMR spectroscopy of urine samples from P. vivax-infected patients, healthy individuals and non-malarial fever patients were carried out followed by multivariate statistical analysis. Two data analysis techniques were employed, namely, Principal Component Analysis [PCA] and Orthogonal Projection to Latent Structure Discriminant Analysis [OPLS-DA]. Several NMR signals from the urinary metabolites were further selected for univariate comparison among the classes. Results The urine metabolic profiles of P. vivax-infected patients were distinct from those of healthy individuals as well as of non-malarial fever patients. A highly predictive model was constructed from urine profile of malarial and non-malarial fever patients. Several metabolites were found to be varying significantly across these cohorts. Urinary ornithine seems to have the potential to be used as biomarkers of vivax malaria. An increasing trend in pipecolic acid was also observed. The results suggest impairment in the functioning of liver as well as impairment in urea cycle. Conclusions The results open up a possibility of non-invasive analysis and diagnosis of P. vivax using urine metabolic profile. Distinct variations in certain metabolites were recorded, and amongst these, ornithine may have the

  11. Can NMR solve some significant challenges in metabolomics?

    Science.gov (United States)

    Gowda, G.A. Nagana; Raftery, Daniel

    2015-01-01

    The field of metabolomics continues to witness rapid growth driven by fundamental studies, methods development, and applications in a number of disciplines that include biomedical science, plant and nutrition sciences, drug development, energy and environmental sciences, toxicology, etc. NMR spectroscopy is one of the two most widely used analytical platforms in the metabolomics field, along with mass spectrometry (MS). NMR's excellent reproducibility and quantitative accuracy, its ability to identify structures of unknown metabolites, its capacity to generate metabolite profiles using intact biospecimens with no need for separation, and its capabilities for tracing metabolic pathways using isotope labeled substrates offer unique strengths for metabolomics applications. However, NMR's limited sensitivity and resolution continue to pose a major challenge and have restricted both the number and the quantitative accuracy of metabolites analyzed by NMR. Further, the analysis of highly complex biological samples has increased the demand for new methods with improved detection, better unknown identification, and more accurate quantitation of larger numbers of metabolites. Recent efforts have contributed significant improvements in these areas, and have thereby enhanced the pool of routinely quantifiable metabolites. Additionally, efforts focused on combining NMR and MS promise opportunities to exploit the combined strength of the two analytical platforms for direct comparison of the metabolite data, unknown identification and reliable biomarker discovery that continue to challenge the metabolomics field. This article presents our perspectives on the emerging trends in NMR-based metabolomics and NMR's continuing role in the field with an emphasis on recent and ongoing research from our laboratory. PMID:26476597

  12. Can NMR solve some significant challenges in metabolomics?

    Science.gov (United States)

    Nagana Gowda, G. A.; Raftery, Daniel

    2015-11-01

    The field of metabolomics continues to witness rapid growth driven by fundamental studies, methods development, and applications in a number of disciplines that include biomedical science, plant and nutrition sciences, drug development, energy and environmental sciences, toxicology, etc. NMR spectroscopy is one of the two most widely used analytical platforms in the metabolomics field, along with mass spectrometry (MS). NMR's excellent reproducibility and quantitative accuracy, its ability to identify structures of unknown metabolites, its capacity to generate metabolite profiles using intact bio-specimens with no need for separation, and its capabilities for tracing metabolic pathways using isotope labeled substrates offer unique strengths for metabolomics applications. However, NMR's limited sensitivity and resolution continue to pose a major challenge and have restricted both the number and the quantitative accuracy of metabolites analyzed by NMR. Further, the analysis of highly complex biological samples has increased the demand for new methods with improved detection, better unknown identification, and more accurate quantitation of larger numbers of metabolites. Recent efforts have contributed significant improvements in these areas, and have thereby enhanced the pool of routinely quantifiable metabolites. Additionally, efforts focused on combining NMR and MS promise opportunities to exploit the combined strength of the two analytical platforms for direct comparison of the metabolite data, unknown identification and reliable biomarker discovery that continue to challenge the metabolomics field. This article presents our perspectives on the emerging trends in NMR-based metabolomics and NMR's continuing role in the field with an emphasis on recent and ongoing research from our laboratory.

  13. Molecular dynamics simulations on PGLa using NMR orientational constraints

    Energy Technology Data Exchange (ETDEWEB)

    Sternberg, Ulrich, E-mail: ulrich.sternberg@partner.kit.edu; Witter, Raiker [Tallinn University of Technology, Technomedicum (Estonia)

    2015-11-15

    NMR data obtained by solid state NMR from anisotropic samples are used as orientational constraints in molecular dynamics simulations for determining the structure and dynamics of the PGLa peptide within a membrane environment. For the simulation the recently developed molecular dynamics with orientational constraints technique (MDOC) is used. This method introduces orientation dependent pseudo-forces into the COSMOS-NMR force field. Acting during a molecular dynamics simulation these forces drive molecular rotations, re-orientations and folding in such a way that the motional time-averages of the tensorial NMR properties are consistent with the experimentally measured NMR parameters. This MDOC strategy does not depend on the initial choice of atomic coordinates, and is in principle suitable for any flexible and mobile kind of molecule; and it is of course possible to account for flexible parts of peptides or their side-chains. MDOC has been applied to the antimicrobial peptide PGLa and a related dimer model. With these simulations it was possible to reproduce most NMR parameters within the experimental error bounds. The alignment, conformation and order parameters of the membrane-bound molecule and its dimer were directly derived with MDOC from the NMR data. Furthermore, this new approach yielded for the first time the distribution of segmental orientations with respect to the membrane and the order parameter tensors of the dimer systems. It was demonstrated the deuterium splittings measured at the peptide to lipid ratio of 1/50 are consistent with a membrane spanning orientation of the peptide.

  14. Filosofia da análise da estabilidade da liquidez

    Directory of Open Access Journals (Sweden)

    Rodrigo Antônio Chaves da Silva

    2005-07-01

    Full Text Available A informação foi considerada finalidade de nosso conhecimento, até o período em os pensadores e pesquisadores da contabilidade passaram a raciocinar sobre o conteúdo e o significado dos informes. Nesta busca da razão sobre os estados patrimoniais, surgiu a análise contábil que procura por meio de relações e identidades, o significado da dinâmica expressa da estaticamente na informação. O primeiro aspecto que surgiu no objeto de análise foi o estudo da liquidez, que é um dos principais exercícios do patrimônio. A estabilidade também é outro exercício básico e imprescindível, pois este é que promove o equilíbrio do organismo administrativo. A ciência contábil após a sua dignidade científica passou a trilhar caminhos esplendorosos, amparados em doutrina que permite alcançar os píncaros filosóficos. Os estudos concernentes aos aspectos de interação da estabilidade na liquidez são, complexos e somente com os recursos filosóficos da contabilidade se pode estudá-los com o panorama holístico e sublime. A filosofia da contabilidade não é alheia às suas práticas tecnológicas, podendo buscar pontos sublimes de panoramas abrangentes, para o estudo analítico da liquidez e estabilidade, observando todas as dimensionalidades e essencialidades de acontecimentos, na comprovação e orientação dos estados de ineficácia e eficácia patrimonial.

  15. Metabolic characterization of natural and cultured Ophicordyceps sinensis from different origins by 1H NMR spectroscopy.

    Science.gov (United States)

    Zhang, Jianshuang; Zhong, Xin; Li, Shaosong; Zhang, Guren; Liu, Xin

    2015-11-10

    Ophicordyceps sinensis is a well-known traditional Chinese medicine and cultured mycelium is a substitute for wild O. sinensis. Metabolic profiles of wild O. sinensis from three geographical locations and cultivated mycelia derived from three origins were investigated using (1)H nuclear magnetic resonance (NMR) analysis combined with multivariate statistical analysis. A total of 56 primary metabolites were identified and quantified from O. sinensis samples. The principle component analysis (PCA) showed significant differences between natural O. sinensis and fermentation mycelia. Seven metabolites responsible for differentiation were screened out by orthogonal partial least squares discriminant analysis (OPLS-DA). The concentrations of mannitol, trehalose, arginine, trans-4-hydroxyproline, alanine and glucitol were significantly different between wild and cultured groups. The variation in metabolic profiling among artificial mycelia was greater than that among wild O. sinensis. Furthermore, wild samples from different origins were clearly distinguished by the levels of mannitol, trehalose and some amino acids. This study indicates that (1)H NMR-based metabolomics is useful for fingerprinting and discriminating O. sinensis of different geographical regions and cultivated mycelia of different strains. The present study provided an efficient approach for investigating chemical compositions and evaluating the quality of medicine and health food derived from O. sinensis. Copyright © 2015 Elsevier B.V. All rights reserved.

  16. Structural analysis of the exopolysaccharide produced by Streptococcus thermophilus ST1 solely by NMR spectroscopy

    International Nuclear Information System (INIS)

    Saewen, Elin; Huttunen, Eine; Zhang Xue; Yang Zhennai; Widmalm, Goeran

    2010-01-01

    The use of lactic acid bacteria in fermentation of milk results in favorable physical and rheological properties due to in situ exopolysaccharide (EPS) production. The EPS from S. thermophilus ST1 produces highly viscous aqueous solutions and its structure has been investigated by NMR spectroscopy. Notably, all aspects of the elucidation of its primary structure including component analysis and absolute configuration of the constituent monosaccharides were carried out by NMR spectroscopy. An array of techniques was utilized including, inter alia, PANSY and NOESY-HSQC TILT experiments. The EPS is composed of hexasaccharide repeating units with the following structure: → 3)[α-d-Glcp-(1 → 4)]-β-d-Galp-(1 → 4)-β-d-Glcp-(1 → 4)[β-d-Galf-(1 → 6)]-β-d-Glcp-(1 → 6)-β-d-Glcp-(1 → , in which the residues in square brackets are terminal groups substituting backbone sugar residues that consequently are branch-points in the repeating unit of the polymer. Thus, the EPS consists of a backbone of four sugar residues with two terminal sugar residues making up two side-chains of the repeating unit. The molecular mass of the polymer was determined using translational diffusion experiments which resulted in M w = 62 kDa, corresponding to 64 repeating units in the EPS.

  17. PGI chicory (Cichorium intybus L.) traceability by means of HRMAS-NMR spectroscopy: a preliminary study.

    Science.gov (United States)

    Ritota, Mena; Casciani, Lorena; Valentini, Massimiliano

    2013-05-01

    Analytical traceability of PGI and PDO foods (Protected Geographical Indication and Protected Denomination Origin respectively) is one of the most challenging tasks of current applied research. Here we proposed a metabolomic approach based on the combination of (1)H high-resolution magic angle spinning-nuclear magnetic resonance (HRMAS-NMR) spectroscopy with multivariate analysis, i.e. PLS-DA, as a reliable tool for the traceability of Italian PGI chicories (Cichorium intybus L.), i.e. Radicchio Rosso di Treviso and Radicchio Variegato di Castelfranco, also known as red and red-spotted, respectively. The metabolic profile was gained by means of HRMAS-NMR, and multivariate data analysis allowed us to build statistical models capable of providing clear discrimination among the two varieties and classification according to the geographical origin. Based on Variable Importance in Projection values, the molecular markers for classifying the different types of red chicories analysed were found accounting for both the cultivar and the place of origin. © 2012 Society of Chemical Industry.

  18. Structural analysis of the exopolysaccharide produced by Streptococcus thermophilus ST1 solely by NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Saewen, Elin [Arrhenius Laboratory, Stockholm University, Department of Organic Chemistry (Sweden); Huttunen, Eine; Zhang Xue [University of Helsinki, Department of Food Technology (Finland); Yang Zhennai [Northeast Agricultural Research Center of China, Center of Agro-food Technology (China); Widmalm, Goeran, E-mail: gw@organ.su.s [Arrhenius Laboratory, Stockholm University, Department of Organic Chemistry (Sweden)

    2010-06-15

    The use of lactic acid bacteria in fermentation of milk results in favorable physical and rheological properties due to in situ exopolysaccharide (EPS) production. The EPS from S. thermophilus ST1 produces highly viscous aqueous solutions and its structure has been investigated by NMR spectroscopy. Notably, all aspects of the elucidation of its primary structure including component analysis and absolute configuration of the constituent monosaccharides were carried out by NMR spectroscopy. An array of techniques was utilized including, inter alia, PANSY and NOESY-HSQC TILT experiments. The EPS is composed of hexasaccharide repeating units with the following structure: {yields} 3)[{alpha}-d-Glcp-(1 {yields} 4)]-{beta}-d-Galp-(1 {yields} 4)-{beta}-d-Glcp-(1 {yields} 4)[{beta}-d-Galf-(1 {yields} 6)]-{beta}-d-Glcp-(1 {yields} 6)-{beta}-d-Glcp-(1 {sup {yields}}, in which the residues in square brackets are terminal groups substituting backbone sugar residues that consequently are branch-points in the repeating unit of the polymer. Thus, the EPS consists of a backbone of four sugar residues with two terminal sugar residues making up two side-chains of the repeating unit. The molecular mass of the polymer was determined using translational diffusion experiments which resulted in M{sub w} = 62 kDa, corresponding to 64 repeating units in the EPS.

  19. Molecular dynamics computer simulations based on NMR data

    International Nuclear Information System (INIS)

    Vlieg, J. de.

    1989-01-01

    In the work described in this thesis atom-atom distance information obtained from two-dimensional cuclear magnetic resonance is combined with molecular dynamics simulaitons. The simulation is used to improve the accuracy of a structure model constructed on the basis of NMR data. During the MD refinement the crude NMR structure is simultaneously optimized with respect to the atomic interaction function and to the set of atom-atom distances or other NMR information. This means that insufficient experimental data is completed with theoretical knowledge and the combination will lead to more reliable structures than would be obtained from one technique alone. (author). 191 refs.; 17 figs.; 12 schemes; 22 tabs

  20. Moessbauer and NMR study of novel Tin(IV)-lactames

    Energy Technology Data Exchange (ETDEWEB)

    Kuzmann, Erno; Szalay, Roland; Homonnay, Zoltan, E-mail: homonnay@ludens.elte.hu; Nagy, Sandor [Eoetvoes Lorand University, Institute of Chemistry (Hungary)

    2012-03-15

    N-tributylstannylated 2-pyrrolidinone was reacted with tributyltin triflate in different molar ratios and the complex formation monitored using {sup 1}H-NMR, {sup 13}C-NMR and {sup 119}Sn Moessbauer spectroscopy. Comparing the carbon NMR and tin Moessbauer results, a reaction scheme is suggested for the complexation which assumes the formation of a simultaneously O- and N-tributylstannylated pyrrolidinone cation. The formation of the only O-stannylated pyrrolidinone is also assumed to account for the non-constant Moessbauer parameters of the two tin environments in the distannylated pyrrolidinone cation when the ratio of tributyltin triflate is increased in the reaction.

  1. NMR imaging of bladder tumors in males. Preliminary clinical experience

    International Nuclear Information System (INIS)

    Sigal, R.; Rein, A.J.J.T.; Atlan, H.; Lanir, A.; Kedar, S.; Segal, S.

    1985-01-01

    Nuclear magnetic resonance (NMR) of the normal and pathologic bladder was performed in 10 male subjects: 5 normal volunteers, 4 with bladder primary carcinoma, 1 with bladder metastasis. All scanning was done using a superconductive magnet operating at 0.5 T. Spin echo was used as pulse sequence. The diagnosis was confirmed in all cases by NMR imaging. The ability of the technique to provide images in axial, sagital and coronal planes allowed a precise assessment of the morphology and the size of the tumors. The lack of hazards and the quality of images may promote NMR imaging to a prominent role in the diagnosis of human bladder cancer [fr

  2. NMR and domain wall mobility in intermetallic compounds

    International Nuclear Information System (INIS)

    Guimaraes, A.P.; Sampaio, L.C.; Cunha, S.F.; Alves, K.M.B.

    1991-01-01

    The technique of pulsed NMR can be used to study the distribution of hyperfine fields in a magnetic matrix. The dynamics of the domain walls are relevant to the generation of NMR signals. In the present study on the (R x Y 1-x ) Fe 2 intermetallic compounds, the reduction in the signals is associated to increased propagation fields. This indicates that a smaller domain wall mobility is at the origin of these effects. NMR spectra in this system show the importance of direct and indirect (i.e., mediated by Fe atoms) terms in the transferred hyperfine field. (author)

  3. NMR studies of metallic tin confined within porous matrices

    International Nuclear Information System (INIS)

    Charnaya, E. V.; Tien, Cheng; Lee, M. K.; Kumzerov, Yu. A.

    2007-01-01

    119 Sn NMR studies were carried out for metallic tin confined within synthetic opal and porous glass. Tin was embedded into nanoporous matrices in the melted state under pressure. The Knight shift for liquid confined tin was found to decrease with decreasing pore size. Correlations between NMR line shapes, Knight shift, and pore filling were observed. The melting and freezing phase transitions of tin under confinement were studied through temperature dependences of NMR signals upon warming and cooling. Melting of tin within the opal matrix agreed well with the liquid skin model suggested for small isolated particles. The influence of the pore filling on the melting process was shown

  4. ¹H NMR-based metabolic profiling of human rectal cancer tissue

    Science.gov (United States)

    2013-01-01

    Background Rectal cancer is one of the most prevalent tumor types. Understanding the metabolic profile of rectal cancer is important for developing therapeutic approaches and molecular diagnosis. Methods Here, we report a metabonomics profiling of tissue samples on a large cohort of human rectal cancer subjects (n = 127) and normal controls (n = 43) using 1H nuclear magnetic resonance (1H NMR) based metabonomics assay, which is a highly sensitive and non-destructive method for the biomarker identification in biological systems. Principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA) and orthogonal projection to latent structure with discriminant analysis (OPLS-DA) were applied to analyze the 1H-NMR profiling data to identify the distinguishing metabolites of rectal cancer. Results Excellent separation was obtained and distinguishing metabolites were observed among the different stages of rectal cancer tissues (stage I = 35; stage II = 37; stage III = 37 and stage IV = 18) and normal controls. A total of 38 differential metabolites were identified, 16 of which were closely correlated with the stage of rectal cancer. The up-regulation of 10 metabolites, including lactate, threonine, acetate, glutathione, uracil, succinate, serine, formate, lysine and tyrosine, were detected in the cancer tissues. On the other hand, 6 metabolites, including myo-inositol, taurine, phosphocreatine, creatine, betaine and dimethylglycine were decreased in cancer tissues. These modified metabolites revealed disturbance of energy, amino acids, ketone body and choline metabolism, which may be correlated with the progression of human rectal cancer. Conclusion Our findings firstly identify the distinguishing metabolites in different stages of rectal cancer tissues, indicating possibility of the attribution of metabolites disturbance to the progression of rectal cancer. The altered metabolites may be as potential biomarkers, which would

  5. Study on the Effects of Oligo chitosan and Bioliquifert on Two Rice Mutants, NMR 151 and NMR 152

    International Nuclear Information System (INIS)

    Shakinah Salleh; Faiz Ahmad; Sobri Hussein

    2016-01-01

    Nuclear Malaysia has successfully developed two new rice mutants namely NMR 151 and NMR 152. In addition, Nuclear Malaysia has also successfully developed Oligo chitosan and liquid bio fertilizer (Bioliquifert). Oligo chitosan acts as elicitor that has been proven to be very effective in controlling disease infections and improving yield productivity. Bioliquifert on the other hand is a mixture of microbes containing major nutrient-providing microorganisms. The objective of this study is to observe the effects of Oligo chitosan and Bioliquifert on rice mutants, NMR 151 and NMR 152. The treatment was applied on 14 day old seedlings of MR 219, NMR 151 and NMR 152 sowed in 20 cm pots containing silty clay from the paddy soil of Tanjung Karang, Selangor. The seedlings were then placed in the greenhouse at Nuclear Malaysia until it reaches 110 days old. Study was conducted in a Complete Randomized Design (CRD) with 3 replications was used and each replication consisted of three plants. All treatments received compound and single dressing fertilizer as recommended by National Rice Production Package except for Treatment 2 and 3, in which Treatment 2 received Oligo chitosan and Bioliquifert while Treatment 3 only received Bioliquifert. Results on plant height, number of tiller and plant fresh weight are not significantly different for all cultivar except for seed dry weight of NMR 152 and MR 219. (author)

  6. Force field refinement from NMR scalar couplings

    Energy Technology Data Exchange (ETDEWEB)

    Huang Jing [Department of Chemistry, University of Basel, Klingelbergstrasse 80, 4056 Basel (Switzerland); Meuwly, Markus, E-mail: m.meuwly@unibas.ch [Department of Chemistry, University of Basel, Klingelbergstrasse 80, 4056 Basel (Switzerland)

    2012-03-02

    Graphical abstract: We show that two classes of H-bonds are sufficient to quantitatively describe scalar NMR coupling constants in small proteins. Highlights: Black-Right-Pointing-Pointer We present force field refinements based on explicit MD simulations using scalar couplings across hydrogen bonds. Black-Right-Pointing-Pointer This leads to {sup h3}J{sub NC{sup }{sup P}{sup r}{sup i}{sup m}{sup e}} couplings to within 0.03 Hz at best compared to experiment. Black-Right-Pointing-Pointer A classification of H-bonds according to secondary structure is not sufficiently robust. Black-Right-Pointing-Pointer Grouping H-bonds into two classes and reparametrization yields an RMSD of 0.07 Hz. Black-Right-Pointing-Pointer This is an improvement of 50. - Abstract: NMR observables contain valuable information about the protein dynamics sampling a high-dimensional potential energy surface. Depending on the observable, the dynamics is sensitive to different time-windows. Scalar coupling constants {sup h3}J{sub NC{sup }{sup P}{sup r}{sup i}{sup m}{sup e}} reflect the pico- to nanosecond motions associated with the intermolecular hydrogen bond network. Including an explicit H-bond in the molecular mechanics with proton transfer (MMPT) potential allows us to reproduce experimentally determined {sup h3}J{sub NC{sup }{sup P}{sup r}{sup i}{sup m}{sup e}} couplings to within 0.02 Hz at best for ubiquitin and protein G. This is based on taking account of the chemically changing environment by grouping the H-bonds into up to seven classes. However, grouping them into two classes already reduces the RMSD between computed and observed {sup h3}J{sub NC{sup }{sup P}{sup r}{sup i}{sup m}{sup e}} couplings by almost 50%. Thus, using ensemble-averaged data with two classes of H-bonds leads to substantially improved scalar couplings from simulations with accurate force fields.

  7. Quality assurance in the pre-analytical phase of human urine samples by (1)H NMR spectroscopy.

    Science.gov (United States)

    Budde, Kathrin; Gök, Ömer-Necmi; Pietzner, Maik; Meisinger, Christine; Leitzmann, Michael; Nauck, Matthias; Köttgen, Anna; Friedrich, Nele

    2016-01-01

    Metabolomic approaches investigate changes in metabolite profiles, which may reflect changes in metabolic pathways and provide information correlated with a specific biological process or pathophysiology. High-resolution (1)H NMR spectroscopy is used to identify metabolites in biofluids and tissue samples qualitatively and quantitatively. This pre-analytical study evaluated the effects of storage time and temperature on (1)H NMR spectra from human urine in two settings. Firstly, to evaluate short time effects probably due to acute delay in sample handling and secondly, the effect of prolonged storage up to one month to find markers of sample miss-handling. A number of statistical procedures were used to assess the differences between samples stored under different conditions, including Projection to Latent Structure Discriminant Analysis (PLS-DA), non-parametric testing as well as mixed effect linear regression analysis. The results indicate that human urine samples can be stored at 10 °C for 24 h or at -80 °C for 1 month, as no relevant changes in (1)H NMR fingerprints were observed during these time periods and temperature conditions. However, some metabolites most likely of microbial origin showed alterations during prolonged storage but without facilitating classification. In conclusion, the presented protocol for urine sample handling and semi-automatic metabolite quantification is suitable for large-scale epidemiological studies. Copyright © 2015 Elsevier Inc. All rights reserved.

  8. 13C-NMR of diterpenes with pimarane skeleton

    International Nuclear Information System (INIS)

    Garcez, W.S.; Pereira, A.L.; Silva Queiroz, P.P. da; Silva, R.S. da; Valente, L.M.M.; Peixoto, E.M.; Cunha Pinto, A. da

    1981-01-01

    The effect of substituent groups on the chemical shift of carbons using nuclear magnetic resonance spectra of carbon 13 ( 13 C-NMR) is discussed. Diterpenes having pimarane skeleton, isolated from plants of Velloziaceae family are analysed. (ARHC) [pt

  9. Isotope labeling strategies for NMR studies of RNA

    International Nuclear Information System (INIS)

    Lu, Kun; Miyazaki, Yasuyuki; Summers, Michael F.

    2010-01-01

    The known biological functions of RNA have expanded in recent years and now include gene regulation, maintenance of sub-cellular structure, and catalysis, in addition to propagation of genetic information. As for proteins, RNA function is tightly correlated with structure. Unlike proteins, structural information for larger, biologically functional RNAs is relatively limited. NMR signal degeneracy, relaxation problems, and a paucity of long-range 1 H- 1 H dipolar contacts have limited the utility of traditional NMR approaches. Selective isotope labeling, including nucleotide-specific and segmental labeling strategies, may provide the best opportunities for obtaining structural information by NMR. Here we review methods that have been developed for preparing and purifying isotopically labeled RNAs, as well as NMR strategies that have been employed for signal assignment and structure determination.

  10. NMR - from basic physics to images of the human body

    International Nuclear Information System (INIS)

    Richards, Rex.

    1985-01-01

    Nuclear magnetic resonance (NMR) is a remarkable phenomenon which involves the exchange of very weak radio frequency radiation between atomic nuclei and a sensitive detecting apparatus. It was originally regarded as a rather esoteric effect of great theoretical interest, but has since proved to have an amazing range of applications over many scientific disciplines, including nuclear physics, solid state physics, all branches of chemistry, biochemistry, physiology and most recently in medical diagnosis. In this Discourse the principles of NMR and trace briefly the history of its applications are examined and illustrated. Headings are: early history; nuclear resonance; relaxation time; the chemical shift; spin-spin coupling (NMR spectra); chemical shifts in biological tissue; NMR imaging; conclusions. (author)

  11. Cell signaling, post-translational protein modifications and NMR spectroscopy

    International Nuclear Information System (INIS)

    Theillet, Francois-Xavier; Smet-Nocca, Caroline; Liokatis, Stamatios; Thongwichian, Rossukon; Kosten, Jonas; Yoon, Mi-Kyung; Kriwacki, Richard W.; Landrieu, Isabelle; Lippens, Guy; Selenko, Philipp

    2012-01-01

    Post-translationally modified proteins make up the majority of the proteome and establish, to a large part, the impressive level of functional diversity in higher, multi-cellular organisms. Most eukaryotic post-translational protein modifications (PTMs) denote reversible, covalent additions of small chemical entities such as phosphate-, acyl-, alkyl- and glycosyl-groups onto selected subsets of modifiable amino acids. In turn, these modifications induce highly specific changes in the chemical environments of individual protein residues, which are readily detected by high-resolution NMR spectroscopy. In the following, we provide a concise compendium of NMR characteristics of the main types of eukaryotic PTMs: serine, threonine, tyrosine and histidine phosphorylation, lysine acetylation, lysine and arginine methylation, and serine, threonine O-glycosylation. We further delineate the previously uncharacterized NMR properties of lysine propionylation, butyrylation, succinylation, malonylation and crotonylation, which, altogether, define an initial reference frame for comprehensive PTM studies by high-resolution NMR spectroscopy.

  12. EPR and NMR detection of transient radicals and reaction products

    International Nuclear Information System (INIS)

    Trifunac, A.D.

    1981-01-01

    Magnetic resonance methods in radiation chemistry are illustrated. The most recent developments in pulsed EPR and NMR studies in pulse radiolysis are outlined with emphasis on the study of transient radicals and their reaction products. 12 figures

  13. Applications of NMR to studies of tissue metabolism

    International Nuclear Information System (INIS)

    Avison, M.J.; Hetherington, H.P.; Shulman, R.G.

    1986-01-01

    From its beginnings as a tool for the elucidation of biochemical pathways and bioenergetic status in unicellular organisms, the field of NMR studie in vivo has grown to encompass not only the study of isolated perfused organs, but also the study of various aspects of the biochemistry, physiology, and pathophysiology of these same organs in the intact animal. In recent years several groups have begun to extend the techniques developed in animals to the study of clinically relevant conditions in humans. A comprehensive review of all areas of NMR studies in vivo would be either unacceptably long or very superficial. For this reason the authors have restricted this review to studies published since 1980, except where an earlier study is particularly relevant to the topic under discussion. Furthermore, they have concentrated on areas that have been extending the scope of NMR in vivo. One specific omission is review of NMR studies of tumors, since a comprehensive review has recently appeared

  14. International NMR-based Environmental Metabolomics Intercomparison Exercise

    Science.gov (United States)

    Several fundamental requirements must be met so that NMR-based metabolomics and the related technique of metabonomics can be formally adopted into environmental monitoring and chemical risk assessment. Here we report an intercomparison exercise which has evaluated the effectivene...

  15. NMR methods for the investigation of structure and transport

    Energy Technology Data Exchange (ETDEWEB)

    Hardy, Edme H. [Karlsruher Institut fuer Technologie (KIT), Karlsruhe (Germany). Inst. fuer Mechanische Verfahrenstechnik und Mechanik

    2012-07-01

    Extensive derivations of required fundamental relations for readers with engineering background New applications based on MRI, PGSE-NMR, and low-field NMR New concepts in quantitative data evaluation and image analysis Methods of nuclear magnetic resonance (NMR) are increasingly applied in engineering sciences. The book summarizes research in the field of chemical and process engineering performed at the Karlsruhe Institute of Technology (KIT). Fundamentals of the methods are exposed for readers with an engineering background. Applications cover the fields of mechanical process engineering (filtration, solid-liquid separation, powder mixing, rheometry), chemical process engineering (trickle-bed reactor, ceramic sponges), bioprocess engineering (biofilm growth), and food process engineering (microwave heating, emulsions). Magnetic Resonance Imaging (MRI) as well as low-field NMR are covered with notes on hardware. Emphasis is placed on quantitative data analysis and image processing. (orig.)

  16. NMR methods for the investigation of structure and transport

    International Nuclear Information System (INIS)

    Hardy, Edme H.

    2012-01-01

    Extensive derivations of required fundamental relations for readers with engineering background New applications based on MRI, PGSE-NMR, and low-field NMR New concepts in quantitative data evaluation and image analysis Methods of nuclear magnetic resonance (NMR) are increasingly applied in engineering sciences. The book summarizes research in the field of chemical and process engineering performed at the Karlsruhe Institute of Technology (KIT). Fundamentals of the methods are exposed for readers with an engineering background. Applications cover the fields of mechanical process engineering (filtration, solid-liquid separation, powder mixing, rheometry), chemical process engineering (trickle-bed reactor, ceramic sponges), bioprocess engineering (biofilm growth), and food process engineering (microwave heating, emulsions). Magnetic Resonance Imaging (MRI) as well as low-field NMR are covered with notes on hardware. Emphasis is placed on quantitative data analysis and image processing. (orig.)

  17. Structure of Coordination Complexes: The Synergy between NMR ...

    African Journals Online (AJOL)

    NICO

    determined by density functional theory (DFT) methods and the application of the Boltzmann equation, are in ... single crystals suitable for crystallography can be obtained, ...... NMR analysis of bonding in transition metal olefin complexes.

  18. Simultaneous acquisition of three NMR spectra in a single ...

    Indian Academy of Sciences (India)

    Simultaneous acquisition of three NMR spectra in a single experiment ... set, which is based on a combination of different fast data acquisition techniques such as G-matrix ..... The sign and intensity of the CHn resonance depends on the delay.

  19. Applications of high resolution 3H NMR spectroscopy

    International Nuclear Information System (INIS)

    Williams, P.G.

    1987-10-01

    The advantages of tritium as an NMR nucleus are pointed out. Examples of its use are given, including labelled toluene, hydrogenation of β-methylstyrene, and maltose and its binding proteins. 7 refs., 2 figs

  20. Studies on supramolecular gel formation using DOSY NMR

    Czech Academy of Sciences Publication Activity Database

    Nonappa, N.; Šaman, David; Kolehmainen, E.

    2015-01-01

    Roč. 53, č. 4 (2015), s. 256-260 ISSN 0749-1581 Institutional support: RVO:61388963 Keywords : DOSY * VT NMR * gel * diffusion coefficients Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.226, year: 2015

  1. [Rapid analysis of suppositories by quantitative 1H NMR spectroscopy].

    Science.gov (United States)

    Abramovich, R A; Kovaleva, S A; Goriainov, S V; Vorob'ev, A N; Kalabin, G A

    2012-01-01

    Rapid analysis of suppositories with ibuprofen and arbidol by quantitative 1H NMR spectroscopy was performed. Optimal conditions for the analysis were developed. The results are useful for design of rapid methods for quality control of suppositories with different components

  2. Determination of moisture in fiber reinforced composites using pulsed NMR

    International Nuclear Information System (INIS)

    Matzkanin, G.A.

    1982-01-01

    Nuclear magnetic resonance (NMR) signals from hydrogen atoms in two organic matrix composite systems subjected to environmental conditioning at 51.6 C (125 F) and 95% relative humidity were examined. The composites were 8 ply, + or - 45 deg laminates fabricated from SP 250 resin/S2 glass fiber and Reliabond 9350 resin/Kevlar 49 fiber. Free induction decay NMR signals from the composite specimens consisted of a large amplitude, fast decaying component associated with hydrogen in rigid polymer molecules and a lower amplitude, slower decaying component associated with hydrogen in the mobile absorbed moisture molecules. The absorbed moisture NMR signals consists of distinct multiple components which were attributed to moisture in various states of molecular binding. Particularly complex free induction decay signals were observed from Kevlar composite as well as from Kevlar fiber. Good correlation was obtained between the NMR signal amplitude and the dry weight moisture percentage for both composite systems. Results of destructive tensile tests were examined

  3. 1H NMR visibility of mammalian glycogen in solution

    International Nuclear Information System (INIS)

    Zang, L.H.; Rothman, D.L.; Shulman, R.G.

    1990-01-01

    High-resolution 1 H NMR spectra of rabbit liver glycogen in 2 H 2 O were obtained at 500 MHz, and several resonances were assigned by comparison with the chemical shifts of α-linked diglucose molecules. The NMR relaxation times T 1 and T 2 of glycogen in 2 H 2 O were determined to be 1.1 and 0.029 s, respectively. The measured natural linewidth of the carbon-1 proton is in excellent agreement with that calculated from T 2 . The visibility measurements made by digesting glycogen and comparing glucose and glycogen signal intensities demonstrate that in spite of the very high molecular weight, all of the proton nuclei in glycogen contribute to the NMR spectrum. The result is not unexpected, since 100% NMR visibility was previously observed from the carbon nuclei of glycogen, due to the rapid intramolecular motions

  4. Artificial intelligence in NMR imaging and image processing

    International Nuclear Information System (INIS)

    Kuhn, M.H.

    1988-01-01

    NMR tomography offers a wealth of information and data acquisition variants. Artificial intelligence is able to efficiently support the selection of measuring parameters and the evaluation of results. (orig.) [de

  5. Structural biology by NMR: structure, dynamics, and interactions.

    Directory of Open Access Journals (Sweden)

    Phineus R L Markwick

    2008-09-01

    Full Text Available The function of bio-macromolecules is determined by both their 3D structure and conformational dynamics. These molecules are inherently flexible systems displaying a broad range of dynamics on time-scales from picoseconds to seconds. Nuclear Magnetic Resonance (NMR spectroscopy has emerged as the method of choice for studying both protein structure and dynamics in solution. Typically, NMR experiments are sensitive both to structural features and to dynamics, and hence the measured data contain information on both. Despite major progress in both experimental approaches and computational methods, obtaining a consistent view of structure and dynamics from experimental NMR data remains a challenge. Molecular dynamics simulations have emerged as an indispensable tool in the analysis of NMR data.

  6. (S)Pinning down protein interactions by NMR

    DEFF Research Database (Denmark)

    Teilum, Kaare; Kunze, Micha Ben Achim; Erlendsson, Simon

    2017-01-01

    Protein molecules are highly diverse communication platforms and their interaction repertoire stretches from atoms over small molecules such as sugars and lipids to macromolecules. An important route to understanding molecular communication is to quantitatively describe their interactions...... all types of protein reactions, which can span orders of magnitudes in affinities, reaction rates and lifetimes of states. As the more versatile technique, solution NMR spectroscopy offers a remarkable catalogue of methods that can be successfully applied to the quantitative as well as qualitative...... descriptions of protein interactions. In this review we provide an easy-access approach to NMR for the non-NMR specialist and describe how and when solution state NMR spectroscopy is the method of choice for addressing protein ligand interaction. We describe very briefly the theoretical background...

  7. Quantification of aluminium-27 NMR spectra of high-surface-area oxides

    International Nuclear Information System (INIS)

    Pearson, R.M.; Schramm, C.M.

    1990-01-01

    This paper discusses the quantitation of 27 Al NMR spectra. It is showns that the so called 'invisible' aluminium atoms seen by recent workers are completely consistent with known continuous wave NMR studies of the 27 Al NMR spectra of high surface area aluminium oxides. The use of pulsed NMR techniques further complicate the quantitative measurement of 27 Al NMR spectra, especially when high resolution NMR spectrometers are used for this purpose. Methods are described which allow both the estimation of aluminium not seen by continuous wave techniques and the amounts of the NMR spectra lost in pulsed work. (author). 24 refs.; 6 figs.; 1 tab

  8. Creatine-induced activation of antioxidative defence in myotube cultures revealed by explorative NMR-based metabonomics and proteomics

    Directory of Open Access Journals (Sweden)

    Nielsen Niels

    2010-02-01

    Full Text Available Abstract Background Creatine is a key intermediate in energy metabolism and supplementation of creatine has been used for increasing muscle mass, strength and endurance. Creatine supplementation has also been reported to trigger the skeletal muscle expression of insulin like growth factor I, to increase the fat-free mass and improve cognition in elderly, and more explorative approaches like transcriptomics has revealed additional information. The aim of the present study was to reveal additional insight into the biochemical effects of creatine supplementation at the protein and metabolite level by integrating the explorative techniques, proteomics and NMR metabonomics, in a systems biology approach. Methods Differentiated mouse myotube cultures (C2C12 were exposed to 5 mM creatine monohydrate (CMH for 24 hours. For proteomics studies, lysed myotubes were analyzed in single 2-DGE gels where the first dimension of protein separation was pI 5-8 and second dimension was a 12.5% Criterion gel. Differentially expressed protein spots of significance were excised from the gel, desalted and identified by peptide mass fingerprinting using MALDI-TOF MS. For NMR metabonomic studies, chloroform/methanol extractions of the myotubes were subjected to one-dimensional 1H NMR spectroscopy and the intracellular oxidative status of myotubes was assessed by intracellular DCFH2 oxidation after 24 h pre-incubation with CMH. Results The identified differentially expressed proteins included vimentin, malate dehydrogenase, peroxiredoxin, thioredoxin dependent peroxide reductase, and 75 kDa and 78 kDa glucose regulated protein precursors. After CMH exposure, up-regulated proteomic spots correlated positively with the NMR signals from creatine, while down-regulated proteomic spots were negatively correlated with these NMR signals. The identified differentially regulated proteins were related to energy metabolism, glucose regulated stress, cellular structure and the

  9. NMR and MS Methods for Metabolomics.

    Science.gov (United States)

    Amberg, Alexander; Riefke, Björn; Schlotterbeck, Götz; Ross, Alfred; Senn, Hans; Dieterle, Frank; Keck, Matthias

    2017-01-01

    Metabolomics, also often referred as "metabolic profiling," is the systematic profiling of metabolites in biofluids or tissues of organisms and their temporal changes. In the last decade, metabolomics has become more and more popular in drug development, molecular medicine, and other biotechnology fields, since it profiles directly the phenotype and changes thereof in contrast to other "-omics" technologies. The increasing popularity of metabolomics has been possible only due to the enormous development in the technology and bioinformatics fields. In particular, the analytical technologies supporting metabolomics, i.e., NMR, UPLC-MS, and GC-MS, have evolved into sensitive and highly reproducible platforms allowing the determination of hundreds of metabolites in parallel. This chapter describes the best practices of metabolomics as seen today. All important steps of metabolic profiling in drug development and molecular medicine are described in great detail, starting from sample preparation to determining the measurement details of all analytical platforms, and finally to discussing the corresponding specific steps of data analysis.

  10. NMR and MS methods for metabonomics.

    Science.gov (United States)

    Dieterle, Frank; Riefke, Björn; Schlotterbeck, Götz; Ross, Alfred; Senn, Hans; Amberg, Alexander

    2011-01-01

    Metabonomics, also often referred to as "metabolomics" or "metabolic profiling," is the systematic profiling of metabolites in bio-fluids or tissues of organisms and their temporal changes. In the last decade, metabonomics has become increasingly popular in drug development, molecular medicine, and other biotechnology fields, since it profiles directly the phenotype and changes thereof in contrast to other "-omics" technologies. The increasing popularity of metabonomics has been possible only due to the enormous development in the technology and bioinformatics fields. In particular, the analytical technologies supporting metabonomics, i.e., NMR, LC-MS, UPLC-MS, and GC-MS have evolved into sensitive and highly reproducible platforms allowing the determination of hundreds of metabolites in parallel. This chapter describes the best practices of metabonomics as seen today. All important steps of metabolic profiling in drug development and molecular medicine are described in great detail, starting from sample preparation, to determining the measurement details of all analytical platforms, and finally, to discussing the corresponding specific steps of data analysis.

  11. Quantitative NMR measurements on core samples

    International Nuclear Information System (INIS)

    Olsen, Dan

    1997-01-01

    Within the frame of an EFP-95 project NMR methods for porosity determination in 2D, and for fluid saturation determination in 1D and 2D have been developed. The three methods have been developed and tested on cleaned core samples of chalk from the Danish North Sea. The main restriction for the use of the methods is the inherently short T2 relaxation constants of rock samples. Referring to measurements conducted at 200 MHz, the 2D porosity determination method is applicable to sample material with T2 relaxation constants down to 5 ms. The 1D fluid saturation determination method is applicable to sample material with T2 relaxation constants down to 3 ms, while the 2D fluid saturation determination method is applicable to material with T2 relaxation constants down to 8 ms. In the case of the 2D methods these constraints as a minimum enables work on the majority of chalk samples of Maastrichtian age. The 1D fluid saturation determination method in addition is applicable to at least some chalk samples of Danian and pre-Maastrichtian age. The spatial resolution of the 2D porosity determination method, the 1D fluid saturation methods, and the 2D fluid saturation method is respectively 0.8 mm, 0.8 mm and 2 mm. Reproducibility of pixel values is for all three methods 2%- points. (au)

  12. NMR-CT image and symbol phantoms

    International Nuclear Information System (INIS)

    Hongo, Syozo; Yamaguchi, Hiroshi; Takeshita, Hiroshi

    1990-01-01

    We have developed Japanese phantoms in two procedures. One is described as a mathematical expression. Another is 'symbol phantoms' in 3 dimensional picture-elements, each of which symbolize an organ name. The concept and the algorithm of the symbol phantom enables us to make a phantom for a individual in terms of all his transversal section images. We got 85 transversal section images of head and trunk parts, and those of 40 legs parts by using NMR-CT. We have made the individual phantom for computation of organ doses. The transversal section images were not so clear to identify all organs needed to dose estimation that we had to do hand-editing the shapes of organs with viewing a typical section images: we could not yet make symbol phantom in a automatic editing. Symbols were coded to be visual cords as ASCII characters. After we got the symbol phantom of the first stage, we can edit it easily using a word-processor. Symbol phantom could describe more freely the shape of organs than mathematical phantom. Symbol phantom has several advantages to be an individual phantom, but the only difficult point is how to determine its end-point as a reference man when we apply the method to build the reference man. (author)

  13. Proton NMR relaxation in hydrous melts

    International Nuclear Information System (INIS)

    Braunstein, J.; Bacarella, A.L.; Benjamin, B.M.; Brown, L.L.; Girard, C.

    1976-01-01

    Pulse and continuous wave NMR measurements are reported for protons in hydrous melts of calcium nitrate at temperatures between -4 and 120 0 C. Although measured in different temperature ranges, spin-lattice (T 1 ) and spin-spin (T 2 ) relaxation times appear to be nearly equal to each other and proportional to the self-diffusion coefficients of solute metal cations such as Cd 2+ . At temperatures near 50 0 C, mean Arrhenius coefficients Δ H/sub T 1 / (kcal/mol) are 7.9, 7.3, and 4.8, respectively, for melts containing 2.8, 4.0, and 8.0 moles of water per mole of calcium nitrate, compared to 4.6 kcal/mol for pure water. Temperature dependence of T 1 and T 2 in Ca(NO 3 ) 2 -2.8 H 2 O between -4 and 120 0 C are non-Arrhenius and can be represented by a Fulcher-type equation with a ''zero mobility temperature'' (T 0 ) of 225 0 K, close to the value of T 0 for solute diffusion, electrical conductance and viscosity. Resolution of the relaxation rates into correlation times for intramolecular (rotational) and intermolecular (translational) diffusional motion is discussed in terms of the Bloembergen-Purcell-Pound and more recent models for dipolar relaxation

  14. A multinuclear static NMR study of geopolymerisation

    Energy Technology Data Exchange (ETDEWEB)

    Favier, Aurélie, E-mail: aurelie.favier@epfl.ch [Univ Paris-Est, IFSTTAR, Materials Department, 14-20 bd Newton, F-77447 Marne la Vallée Cedex 2 (France); Habert, Guillaume [Institute for Construction and Infrastructure Management, ETH Zurich, CH-8093 Zurich (Switzerland); Roussel, Nicolas [Univ Paris-Est, IFSTTAR, Materials Department, 14-20 bd Newton, F-77447 Marne la Vallée Cedex 2 (France); D' Espinose de Lacaillerie, Jean-Baptiste [Ecole Supérieure de Physique et de Chimie Indusrtrielles de la Ville de Paris (ESPCI), ParisTech, PSL Research University, Soft Matter Sciences and Engineering Laboratory SIMM, CNRS UMR 7615, 10 rue Vauquelin, F-75005 Paris (France)

    2015-09-15

    Geopolymers are inorganic binders obtained by alkali activation of aluminosilicates. While the structure of geopolymers is now well understood, the details of the geopolymerisation reaction and their impact on the rheology of the paste remain uncertain. In this work, we follow the elastic properties of a paste made with metakaolin and sodium silicate solution. After the first sharp increase of elastic modulus occurring a few hundred of seconds after mixing and related to the heterogeneous formation of an alumina–silicate gel with a molar ratio Si/Al < 4 located at the grains boundaries, we focus on the progressive increase in elastic modulus on a period of few hours during the setting of the geopolymer. In this study, we combine the study of rheological properties of the paste with {sup 23}Na, {sup 27}Al and {sup 29}Si static NMR measurement in order to better understand the origin of this second increase in elastic modulus. Our results show that, after a few hours, Al and Na evolution in the liquid phase are concomitant. This suggests the precipitation of an aluminosilicate phase where Al is in tetrahedral position and Na compensates the charge. Furthermore, Si speciation confirms this result and allows us to identify the precipitation of a product, which has a chemical composition close to the final composition of geopolymer. This study provides strong evidence for a heterogeneous formation of an aluminosilicate glass directly from the first gel and the silicate solution without the need for a reorganisation of Gel 1 into Gel 2.

  15. Lipid bilayer-bound conformation of an integral membrane beta barrel protein by multidimensional MAS NMR

    International Nuclear Information System (INIS)

    Eddy, Matthew T.; Su, Yongchao; Silvers, Robert; Andreas, Loren; Clark, Lindsay; Wagner, Gerhard; Pintacuda, Guido; Emsley, Lyndon; Griffin, Robert G.

    2015-01-01

    The human voltage dependent anion channel 1 (VDAC) is a 32 kDa β-barrel integral membrane protein that controls the transport of ions across the outer mitochondrial membrane. Despite the determination of VDAC solution and diffraction structures, a structural basis for the mechanism of its function is not yet fully understood. Biophysical studies suggest VDAC requires a lipid bilayer to achieve full function, motivating the need for atomic resolution structural information of VDAC in a membrane environment. Here we report an essential step toward that goal: extensive assignments of backbone and side chain resonances for VDAC in DMPC lipid bilayers via magic angle spinning nuclear magnetic resonance (MAS NMR). VDAC reconstituted into DMPC lipid bilayers spontaneously forms two-dimensional lipid crystals, showing remarkable spectral resolution (0.5–0.3 ppm for 13 C line widths and <0.5 ppm 15 N line widths at 750 MHz). In addition to the benefits of working in a lipid bilayer, several distinct advantages are observed with the lipid crystalline preparation. First, the strong signals and sharp line widths facilitated extensive NMR resonance assignments for an integral membrane β-barrel protein in lipid bilayers by MAS NMR. Second, a large number of residues in loop regions were readily observed and assigned, which can be challenging in detergent-solubilized membrane proteins where loop regions are often not detected due to line broadening from conformational exchange. Third, complete backbone and side chain chemical shift assignments could be obtained for the first 25 residues, which comprise the functionally important N-terminus. The reported assignments allow us to compare predicted torsion angles for VDAC prepared in DMPC 2D lipid crystals, DMPC liposomes, and LDAO-solubilized samples to address the possible effects of the membrane mimetic environment on the conformation of the protein. Concluding, we discuss the strengths and weaknesses of the reported

  16. Fluid-Rock Characterization and Interactions in NMR Well Logging

    Energy Technology Data Exchange (ETDEWEB)

    Hirasaki, George J.; Mohanty, Kishore K.

    2003-02-10

    The objective of this project was to characterize the fluid properties and fluid-rock interactions which are needed for formation evaluation by NMR well logging. NMR well logging is finding wide use in formation evaluation. The formation parameters commonly estimated were porosity, permeability, and capillary bound water. Special cases include estimation of oil viscosity, residual oil saturation, location of oil/water contact, and interpretation on whether the hydrocarbon is oil or gas.

  17. Chemical shifts of oxygen-17 NMR in polyoxotungstates

    International Nuclear Information System (INIS)

    Kazanskij, L.P.; Fedotov, M.A.; Spitsyn, V.I.

    1977-01-01

    17 O NMR spectra of aqueous solutions containing paratungstate BH 2 W 12 O 42 10- and metatungstate H 2 W 12 O 40 6- anions have been measured. On the basis of the obtained data a scale of chemical shifts for oxygen atoms connected by various bonds with tungsten atoms is suggested. The obtained data are compared with the Raman spectra of crystalline salts and their aqueous solutions. Chemical shifts of 17 O NMR spectra have been also measured in other heteropolyanions

  18. Flow units from integrated WFT and NMR data

    Energy Technology Data Exchange (ETDEWEB)

    Kasap, E.; Altunbay, M.; Georgi, D.

    1997-08-01

    Reliable and continuous permeability profiles are vital as both hard and soft data required for delineating reservoir architecture. They can improve the vertical resolution of seismic data, well-to-well stratigraphic correlations, and kriging between the well locations. In conditional simulations, permeability profiles are imposed as the conditioning data. Variograms, covariance functions and other geostatistical indicators are more reliable when based on good quality permeability data. Nuclear Magnetic Resonance (NMR) logging and Wireline Formation Tests (WFT) separately generate a wealth of information, and their synthesis extends the value of this information further by providing continuous and accurate permeability profiles without increasing the cost. NMR and WFT data present a unique combination because WFTs provide discrete, in situ permeability based on fluid-flow, whilst NMR responds to the fluids in the pore space and yields effective porosity, pore-size distribution, bound and moveable fluid saturations, and permeability. The NMR permeability is derived from the T{sub 2}-distribution data. Several equations have been proposed to transform T{sub 2} data to permeability. Regardless of the transform model used, the NMR-derived permeabilities depend on interpretation parameters that may be rock specific. The objective of this study is to integrate WFT permeabilities with NMR-derived, T{sub 2} distribution-based permeabilities and thereby arrive at core quality, continuously measured permeability profiles. We outlined the procedures to integrate NMR and WFT data and applied the procedure to a field case. Finally, this study advocates the use of hydraulic unit concepts to extend the WFT-NMR derived, core quality permeabilities to uncored intervals or uncored wells.

  19. Modeling Ne-21 NMR parameters for carbon nanosystems

    Czech Academy of Sciences Publication Activity Database

    Kupka, T.; Nieradka, M.; Kaminský, Jakub; Stobinski, L.

    2013-01-01

    Roč. 51, č. 10 (2013), s. 676-681 ISSN 0749-1581 R&D Projects: GA ČR GAP208/11/0105; GA MŠk(CZ) LH11033 Grant - others:AV ČR(CZ) M200551205 Institutional support: RVO:61388963 Keywords : Ne-21 NMR * GIAO NMR * molecular modeling * carbon nanostructures Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.559, year: 2013

  20. Solid-state NMR studies of nucleic acid components

    Czech Academy of Sciences Publication Activity Database

    Dračínský, Martin; Hodgkinson, P.

    2015-01-01

    Roč. 5, č. 16 (2015), s. 12300-12310 ISSN 2046-2069 R&D Projects: GA ČR GA13-24880S Institutional support: RVO:61388963 Keywords : NMR spectroscopy * nucleic acid s * solid-state NMR Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 3.289, year: 2015 http://pubs.rsc.org/en/content/articlepdf/2015/ra/c4ra14404j