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  1. Avaliacao de projeto de promocao da saude para adolescentes

    Directory of Open Access Journals (Sweden)

    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.

  2. 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)

  3. Avaliacao da confiabilidade e validade do Indice de Qualidade da Dieta Revisado

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    Samantha Caesar de Andrade

    2013-08-01

    Full Text Available OBJETIVO Avaliar a confiabilidade e a validade do Índice de Qualidade da Dieta Revisado de acordo com as propriedades psicométricas. MÉTODOS Estudo transversal em amostra probabilística do município de São Paulo, SP, com 2.375 indivíduos com idade maior ou igual a 12 anos, de ambos os sexos, incluídos no Inquérito de Saúde, realizado em 2003. As informações sobre características da população foram obtidas por meio de questionário. Dados do consumo alimentar foram obtidos pela aplicação do Recordatório de 24 horas, utilizado para calcular o Índice de Qualidade da Dieta Revisado (IQD-R. Foram avaliados (1 validade de conteúdo, comparando os componentes com as recomendações do Guia Alimentar para a População Brasileira; (2 validade de constructo, por meio da análise fatorial pelo método dos componentes principais e verificando se o índice consegue mensurar a qualidade da dieta independente da energia ingerida; (3 validade discriminante; e (4 a confiabilidade do IQD-R pela análise da consistência interna dos itens utilizando o coeficiente alfa de Cronbach. RESULTADOS As correlações entre os escores dos componentes e a energia consumida foram fracas (r # 1 que representaram 67% da variância do índice. A validade discriminante do IQD-R foi observada comparando os indivíduos por sexo e hábito de fumar, identificando diferenças estatisticamente significativas entre as médias dos componentes do IQD-R e o escore final. O valor do alfa de Cronbach (α = 0,7 indicou a presença de consistência interna entre os componentes do IQD-R. O componente Gord_AA, seguido dos componentes frutas totais e frutas integrais, apresentaram maior correlação com a pontuação final do índice. CONCLUSÕES O Índice de Qualidade da Dieta Revisado mostrou-se confiável e estruturalmente válido quando utilizado para avaliar e monitorar a qualidade da dieta de brasileiros.

  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

    Directory of Open Access Journals (Sweden)

    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. O processo de avaliacao da Iniciativa Hospital Amigo da Crianca sob o olhar dos avaliadores

    Directory of Open Access Journals (Sweden)

    Lindacir Sampaio de Oliveira

    2013-12-01

    Full Text Available OBJETIVOS: identificar a opinião dos avaliadores do Brasil que atuam na Iniciativa Hospital Amigo da Criança (IHAC quanto à confiabilidade das informações coletadas pelo sistema de avaliação. MÉTODOS: estudo descritivo, transversal, quantitativo, baseado em dados primários através de questionários semiestruturados enviados por meio eletrônico. Critério de inclusão: avaliadores com experiência de participação em pelo menos uma avaliação global e/ou uma reavaliação no período de 2006 a 2011. Foram respondidos 35 questionários, os dados foram analisados no software Epi Info Windows 2.000 versão 3.5.1. RESULTADOS: 77% dos avaliadores responderam que os resultados do processo avaliativo da IHAC correspondiam parcialmente à realidade dos hospitais avaliados. Perguntas extensas, pouco claras, repetidas, com linguagem formal, o conhecimento técnico sobre certos procedimentos para profissionais que não os praticam e a definição temporal do contato precoce no parto foram os pontos fracos apontados do instrumento. CONCLUSÕES: o resultado do processo avaliativo da IHAC é parcialmente confiável e não reflete a realidade dos hospitais avaliados. Seria necessário promover adequações no instrumento de coleta de dados de modo a torná-lo mais claro e conciso, organizar um quadro de avaliadores melhor preparados, com recrutamento mais focado no perfil desejado e o fortalecimento do processo de qualificação dos mesmos.

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

    Energy Technology Data Exchange (ETDEWEB)

    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)

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

    Directory of Open Access Journals (Sweden)

    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

    Energy Technology Data Exchange (ETDEWEB)

    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

    Energy Technology Data Exchange (ETDEWEB)

    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. Chimeric Avidin--NMR structure and dynamics of a 56 kDa homotetrameric thermostable protein.

    Directory of Open Access Journals (Sweden)

    Helena Tossavainen

    Full Text Available Chimeric avidin (ChiAVD is a product of rational protein engineering remarkably resistant to heat and harsh conditions. In quest of the fundamentals behind factors affecting stability we have elucidated the solution NMR spectroscopic structure of the biotin-bound form of ChiAVD and characterized the protein dynamics through 15N relaxation and hydrogen/deuterium (H/D exchange of this and the biotin-free form. To surmount the challenges arising from the very large size of the protein for NMR spectroscopy, we took advantage of its high thermostability. Conventional triple resonance experiments for fully protonated proteins combined with methyl-detection optimized experiments acquired at 58°C were adequate for the structure determination of this 56 kDa protein. The model-free parameters derived from the 15N relaxation data reveal a remarkably rigid protein at 58°C in both the biotin-bound and the free forms. The H/D exchange experiments indicate a notable increase in hydrogen protection upon biotin binding.

  18. Phytochemical study and evaluation of the molluscicidal activity of Calophyllum brasiliense Camb (Clusiaceae); Estudo fitoquimico e avaliacao da atividade moluscicida do Calophyllum brasiliense Camb (Clusiaceae)

    Energy Technology Data Exchange (ETDEWEB)

    Gasparotto Junior, Arquimedes; Brenzan, Mislaine Adriana; Piloto, Izabel Cristina; Cortez, Diogenes Aparicio Garcia [Universidade Estadual de Maringa, PR (Brazil). Dept. de Farmacia e Farmacologia]. E-mail: dagcortez@uem.br; Nakamura, Celso Vataru; Dias Filho, Benedito Prado [Universidade Estadual de Maringa, PR (Brazil). Dept. de Analises Clinicas; Rodrigues Filho, Edson; Ferreira, Antonio Gilberto [Sao Carlos Univ., SP (Brazil). Dept. de Quimica

    2005-07-15

    The bioassay-guided fractionation against Biomphalaria glabrata of hydroalcoholic extracts of Calophyllum brasiliense aerial parts led to the isolation of the coumarin, named (-) mammea A/BB. The compound had its structure determined by both spectroscopic techniques (NMR {sup 1}H, NMR {sup 13}C, gHSQC, gHMBC and MS) and some literature comparison data. The probit analysis of (-) mammea A/BB showed LD{sub 50} = 0.67 ppm and LD{sub 90} = 1.47 ppm. In addition, the dichloromethane extract obtained from C. brasiliense leaves with significant molluscicidal activity against Biomphalaria glabrata was analyzed by HPLC-UV. (author)

  19. Combined Application of UHPLC-QTOF/MS, HPLC-ELSD and1H-NMR Spectroscopy for Quality Assessment of DA-9801, A Standardised Dioscorea Extract.

    Science.gov (United States)

    Kang, Kyo Bin; Ryu, Jayoung; Cho, Youngwoong; Choi, Sang-Zin; Son, Miwon; Sung, Sang Hyun

    2017-05-01

    DA-9801, a standardised 50% aqueous ethanolic extract of a mixture of Dioscorea japonica and D. nipponica, is a botanical drug candidate for the treatment of diabetic neuropathy, which finished its US phase II clinical trials recently. An advanced quality control method is needed for further development of DA-9801, considering its high contents of both primary and secondary metabolites. Development of a quality assessment strategy for DA-9801, based on the combination of UHPLC-QTOF/MS, HPLC-ELSD, and 1 H-NMR spectroscopy. The method was developed and tested with 15 batch products of DA-9801. The steroidal saponins of DA-9801 were tentatively identified by UHPLC-QTOF/MS and were quantified with the validated HPLC-ELSD method. Primary metabolites of DA-9801 were identified and profiled using 1 H-NMR spectrometry. The batch-to-batch equivalence of DA-9801 was tested with the 1 H-NMR spectra using spectral binning, correlation analysis, and principal component analysis. Six major saponins of DA-9801 were tentatively identified by UHPLC-QTOF/MS. Among them, protodioscin and dioscin were quantified by the validated HPLC-ELSD method. Twenty-six metabolites were identified in 1 H-NMR spectra. The similarity between DA-9801 batches could be evaluated with the NMR spectra of DA-9801. The 1 H-NMR method also revealed that two Dioscorea species contributed distinct amino acids to the contents of DA-9801. This study validates the effectiveness of UHPLC-QTOF/MS, HPLC-ELSD, and 1 H NMR-combined method for quality control of DA-9801 and its crude materials. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  20. 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

    Energy Technology Data Exchange (ETDEWEB)

    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

  1. 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)

    Energy Technology Data Exchange (ETDEWEB)

    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)

  2. 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)

  3. 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)

  4. 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)

  5. 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.

  6. 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)

  7. Evaluation of wind power for electric power generation at Nossa Senhora da Gloria - Sergipe - Brazil; Avaliacao do potencial eolico para geracao de energia em Nossa Senhora da Gloria-SE, Brasil

    Energy Technology Data Exchange (ETDEWEB)

    Sobral, F.S.B.; Faccioli, G.G. [Nucleo de Estudos do Semi-Arido - NESA, Universidade Federal de Sergipe (UFS), Sao Cristovao SE (Brazil)

    2009-06-15

    The production of alternative energy can provide economic development and employment opportunities, especially in Rural areas. The work seeks as main objective the evaluation of the wind potential for generation of energy in Nossa Senhora da Gloria-SE. The values of the meteorological variables were obtained in stations automatic meteorological located in the municipal district. The statistical treatment for determination of the behavior of the winds in the researched municipal district was beacon in the calculation of averages, variances, distribution of frequencies and of the function of distribution of probability Rayleigh, case peculiar of the distribution Weibull, thoroughly diffused in studies of potential aeolian. These analyses allowed to extract all the information starting from the obtained gross data of the station and they were simulate in the software Statistica 7.0. The period of the day in that were registered to largest medium speeds it is the period of the afternoon understood between 12h00min and 18h00min for the municipal district of Nossa Senhora da Gloria-SE, being this period chosen for the simulations in software. (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]. E-mail: giba_04@yahoo.com.br

    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. 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.

  11. 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)

  12. 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

  13. 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.

  14. 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)

  15. Study of poly butadiene molecular mobility by NMR in the solid state; Estudo da mobilidade molecular do polibutadieno por RMN no estado solido

    Energy Technology Data Exchange (ETDEWEB)

    Coelho, Maria Rita G.; San Gil, Rosane A.S. [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Quimica; Tavares, Maria Ines B. [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Macromoleculas

    1995-12-31

    This work has aimed to study commercial poly butadiene using {sup 13} C NMR spectroscopy in the solid state through relaxation time investigation, in order to characterize its molecular mobility in the solid state and structure. NMR spectra are presented and analysed and chemical shifts are also observed and discussed 3 refs., 3 figs., 1 tab.

  16. 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)

  17. 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.

  18. 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)

  19. Characterization of soybean phosphatidylcholine purity by {sup 1}H and {sup 31}P NMR; Caracterizacao da pureza de fosfatidilcolina da soja atraves de RMN de {sup 1}H e de {sup 31}P

    Energy Technology Data Exchange (ETDEWEB)

    Mertins, Omar; Sebben, Marcelo; Schneider, Paulo Henrique; Pohlmann, Adriana Raffin; Silveira, Nadya Pesce da [Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre, RS (Brazil). Dept. de Quimica]. E-mail: nadya@iq.ufrgs.br

    2008-07-01

    A strategy is proposed to evaluate the purity of phosphatidylcholine from soybean lecithin, obtained by extraction or column chromatography, using the integrals ratio of {sup 1}H NMR spectra. Integrals of methylene signals, around 1.3 and 1.6 ppm, are added and divided by the integral of the choline methyl groups, around 3.3 ppm. Before purification, a ratio of 19.68 {+-} 1.37 was determined. Using extraction, a ratio of 10.70 {+-} 0.61 was found, while from column chromatography, a value of 2.99 {+-} 0.25 was detected. {sup 31}P NMR of standard phosphatidylcholine showed signals at -0.2 and -0.9 ppm, whereas the purified one showed a single signal at -0.9 ppm. (author)

  20. Avaliacao neuropsicologica de idosos praticantes de capoeira

    Directory of Open Access Journals (Sweden)

    Diogo Miranda Petry

    2014-01-01

    Full Text Available INTRODUÇÃO: Este estudo procura contribuir com uma relação pouco explorada no meio acadêmico: capoeira, cognição e envelhecimento. Relacionando estudos sobre funções executivas e a capoeira, busca-se investigar a interligação desta arte e as funções executivas. Estas se referem a desempenhos de comportamentos complexos (memória de trabalho, flexibilidade mental, tomada de decisão e a memória léxico-semântica. OBJETIVO: Comparar o desempenho de funções executivas em idosas praticantes de capoeira e idosas não praticantes de exercício físico. MÉTODO: Estudo transversal que coletou as informações de cada participante apenas uma vez. Serão comparados dois grupos: 1 grupo de idosos praticantes de capoeira e 2 idosos que não fazem exercício físico. Para seleção e caracterização dos grupos utilizaram-se: questionário sociodemográfico, aspectos gerais de saúde e escala de hábitos de leitura e escrita, mini-exame de estado mental (MEEM e escala de depressão de Yesavage (GDS-30. Para avaliar o desempenho das funções executivas foi realizado o teste de trilhas e as tarefas de fluência verbal. Para análise estatística dos dados será utilizado o teste de Shapiro-Wilk para normatização dos dados. O teste de t de Student e o teste U de Mann Whitney serão usados para comparar duas médias de amostras independentes. Utilizou-se a improvisação, a ação, a tomada de decisão, o equilíbrio e as noções de espaço, tempo, ritmo, música, e a compreensão do jogo da capoeira como intervenção devido à possível utilização dos processos executivos nessa arte. RESULTADOS: Verificou-se que não houve diferença significativa nos testes realizados. Porém houve superioridade nos testes de fluência verbal e testes de trilha A e B, sendo maior em B no grupo de capoeira do que no grupo controle. CONCLUSÃO: A prática de capoeira tem uma tendência em contribuir para a melhora das funções executivas, embora os

  1. 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...

  2. NMR studies of Borrelia burgdorferi OspA, a 28 kDa protein containing a single-layer {beta}-sheet

    Energy Technology Data Exchange (ETDEWEB)

    Pham, Thuy-Nga; Koide, Shohei

    1998-05-15

    The crystal structure of outer surface protein A (OspA) from Borrelia burgdorferi contains a single-layer {beta}-sheet connecting the N- and C-terminal globular domains. The central {beta}-sheet consists largely of polar amino acids and it is solvent-exposed on both faces, which so far appears to be unique among known protein structures. We have accomplished nearly complete backbone H, C and N and C{sup ;}/H{sup {beta}} assignments of OspA (28 kDa) using standard triple resonance techniques without perdeuteration. This was made possible by recording spectra at a high temperature (45 {sup o}C ). The chemical shift index and {sup 15}N T{sub 1}/T{sub 2} ratios show that both the secondary structure and the global conformation of OspA in solution are similar to the crystal structure, suggesting that the unique central {beta}-sheet is fairly rigid.

  3. NMR-spectroscopy

    International Nuclear Information System (INIS)

    Lundin, A.G.; Fedin, Eh.I.

    1986-01-01

    Physical foundations are given and the most important areas of nuclear magnetic resonance (NMR) application in physics, chemistry, biology are described. A detailed review of the investigations conducted and the NMR applications in different science and technology fields is presented. The method basic experimental variants, including such new ones as high resolution in a solid body; rare isotope resonance; two-dimensional and multi-quantum fourier-spectroscopy; large molecule NMR; NMR tomography and NMR intrascopy etc. are considered. The instruments are briefly described. NMR is characterized as one of the most important investigation methods of the material composition, its molecular and crystal structure, visualization of the living organism and nonmetallic object inner structure

  4. 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

  5. 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

  6. 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)

  7. 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)

  8. UC Merced NMR Instrumentation Acquisition

    Science.gov (United States)

    2015-06-18

    UC Merced NMR Instrumentation Acquisition For the UC Merced NMR Instrumentation Acquisition proposal, a new 400 MHz and an upgraded 500 MHz NMR...valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ADDRESS. University of California - Merced 5200 North Lake Road Merced , CA 95343...UC Merced NMR Instrumentation Acquisition Report Title For the UC Merced NMR Instrumentation Acquisition proposal, a new 400 MHz and an upgraded 500

  9. Teaching NMR Using Online Textbooks

    Directory of Open Access Journals (Sweden)

    Joseph P. Hornak

    1999-12-01

    Full Text Available Nuclear magnetic resonance (NMR spectroscopy has almost become an essential analytical tool for the chemist. High-resolution one- and multi-dimensional NMR, timedomain NMR, and NMR microscopy are but a few of the NMR techniques at a chemist's disposal to determine chemical structure and dynamics. Consequently, even small chemistry departments are finding it necessary to provide students with NMR training and experience in at least some of these techniques. The hands-on experience is readily provided with access to state-of-the-art commercial spectrometers. Instruction in the principles of NMR is more difficult to achieve as most instructors try to teach NMR using single organic or analytical chemistry book chapters with static figures. This paper describes an online textbook on NMR spectroscopy called The Basics of NMR (http://www.cis.rit.edu/htbooks/nmr/ suitable for use in teaching the principles of NMR spectroscopy. The book utilizes hypertext and animations to present the principles of NMR spectroscopy. The book can be used as a textbook associated with a lecture or as a stand-alone teaching tool. Conference participants are encouraged to review the textbook and evaluate its suitability for us in teaching NMR spectroscopy to undergraduate chemistry majors.

  10. 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.)

  11. Structural NMR assignment

    International Nuclear Information System (INIS)

    Procter, J.B.; Torda, A.E.

    1999-01-01

    Full text: General automated NMR assignment approaches are aimed at full heteronuclear assignment, which is needed for structure determination. Usually, full assignment requires at least as much spectral information as is used for structure generation. For large proteins, obtaining sufficient spectral information may require a number of sample preparations and many spectra, resulting in a significant overhead for the use of NMR in biochemical investigation. For a protein of biochemical interest one may already have an x-ray crystal structure, but spectral assignment is still needed to use NMR as a structural probe for ligand binding studies. In this situation it may be possible to use much less spectral information to make an assignment based purely on the correspondence of structural data to the measurements contained in a few simple spectra. We introduce a framework to accomplish this 'structural assignment', and give some observations on the practical requirements for a structural assignment to succeed

  12. 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...

  13. 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

    1993-12-31

    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.

  14. 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.)

  15. 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.

  16. NMR, water and plants

    NARCIS (Netherlands)

    As, van H.

    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

  17. NMR of unfolded proteins

    Indian Academy of Sciences (India)

    Unknown

    2005-01-03

    Jan 3, 2005 ... out' response to environmental changes with structural complexity ... of 3D structure at atomic resolution of folded proteins ...... 5.14 HIV-1 protease. NMR identification of local structural preferences in. HIV-1 protease in the 'unfolded state' at 6 M gua- nidine hydrochloride has been reported.49 Analyses.

  18. 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.

  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. Recent excitements in protein NMR: Large proteins and biologically ...

    Indian Academy of Sciences (India)

    The advent of Transverse Relaxation Optimized SpectroscopY (TROSY) and perdeuteration allowed biomolecularNMR spectroscopists to overcome the size limitation barrier (~20 kDa) in de novo structure determination of proteins.The utility of these techniques was immediately demonstrated on large proteins and protein ...

  1. Contribution of proton NMR relaxation to the investigation of ...

    Indian Academy of Sciences (India)

    Centro de Fisica da Materia Condensada (UL), Av. Prof. Gama Pinto 2, 1699 Lisboa Cedex, Portugal. IST (UTL), Av. Rovisco Pais, 1049-001 Lisboa, Portugal. *Author for correspondence. Abstract. We present in this work a review concerning wide frequency range T1 proton NMR relaxation studies performed in compounds ...

  2. 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)

  3. 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.

  4. 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)

  5. 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)

  6. 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)

  7. Advances tomographic in evaluation of middle ear; Avancos tomograficos na avaliacao da orelha media

    Energy Technology Data Exchange (ETDEWEB)

    Anjos, Mayara Alves Pinheiro dos; Ledo, Mirelle D& #x27; arc Frota; Ribeiro, Marcio Duarte, E-mail: may_anjos@yahoo.com.br [Fundacao Bahiana para o Desenvolvimento das Ciencias, Escola Bahiana de Medicina e Saude Publica, Salvador, BA (Brazil)

    2011-07-01

    Computed tomography has a key role in the study of hearing, since through it can be evaluated structures not seen by otoscope. In many clinical situations the diagnosis through this test proves limited, being fundamental examination of the associated image reconstructions: multiplanar reconstruction, maximum intensity projection, and volume-rendering technique. The ossicular chain is a complex formed by the ossicles malleus, incus and stapes, situated in the middle ear; it is difficult to view them in orthogonals planes. This review article intends to demonstrate the importance of post-processing the image of the ossicular chain for a better representation of the anatomy and possible diseases. Reformatting of images helps, significantly, to a better visualization of these structures as related congenital malformations, vascular abnormalities, inflammatory conditions, neoplasia and traumas. (author)

  8. 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)

  9. 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)

  10. 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)

  11. NMR Studies of Peroxidases.

    Science.gov (United States)

    Veitch, Nigel Charles

    Available from UMI in association with The British Library. Requires signed TDF. Peroxidases are a haem-containing group of enzymes with a wide diversity of function within biological systems. While a common characteristic is the ability to catalyse the conversion of hydrogen peroxide to water, it is the accompanying processes of hormone synthesis and degradation which have generated such a high level of interest. However, information at the molecular level is limited to a single well-resolved crystal structure, that of yeast cytochrome c peroxidase. This thesis presents a strategy for the investigation of peroxidase structure and function based on proton nuclear magnetic resonance spectroscopy, a technique which has the ability to address aspects of both protein structure and protein dynamics in solution. The application of one- and two-dimensional NMR techniques has been developed in the context of plant peroxidases, notably the isoenzyme HRP-C derived from the horseradish root. Characterisation of the proton NMR spectra of HRP -C in resting and ligated states provided new information enabling the structure of the binding site for aromatic donor molecules, such as indole-3-propionic, ferulic and benzhydroxamic acids, to be resolved. In order to overcome difficulties encountered with a protein of the complexity of peroxidase, additional information was obtained from chemical shift parameters and the use of peroxidase variants produced by site-directed mutagenesis. A comparative study using NMR spectroscopy was undertaken for wild-type recombinant HRP-C expressed in Escherichia coli, and two protein variants with substitutions made to residues located on the distal side of the haem pocket, Phe41 to Val and Arg38 to Lys. NMR analyses of a plant peroxidase from barley grains and the fungal peroxidase from Coprinus cinereus were also successful using methods conceived with HRP-C. Examination of three specifically constructed recombinant protein variants of C. cinereus

  12. 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.)

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

    International Nuclear Information System (INIS)

    Monakhova, Yulia B.; Godelmann, Rolf; Hermann, Armin; Kuballa, Thomas; Cannet, Claire; Schäfer, Hartmut; Spraul, Manfred; Rutledge, Douglas N.

    2014-01-01

    Highlights: • 1 H NMR profilings of 718 wines were fused with stable isotope analysis data (SNIF-NMR, 18 O, 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 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 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 1 H NMR profiles are fused with stable isotope (SNIF-NMR, 18 O, 13 C) data. Variable selection based on clustering of latent variables was performed on 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 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 1 H NMR data alone in 82–89% respectively). Certain enhancement was obtained also for the year of vintage (from 88 to 97% for 1 H NMR to 99% for the fused data), whereas in case of grape varieties improved models were not obtained. The combination of 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

  14. NMR spectroscopic study and DFT calculations of GIAO NMR ...

    African Journals Online (AJOL)

    1H, proton coupled and decoupled 13C, DEPT, HETCOR NMR spectra, the magnitude of one bond 1JCH coupling constants and 13C NMR spin-lattice relaxation time (T1) of 1,9-diaminononane (danon, C9H22N2) have been reported for the first time. 1H, 13C NMR chemical shifts and 1JCH coupling constants of danon ...

  15. NMR imaging of the spine

    Energy Technology Data Exchange (ETDEWEB)

    Han, J.S. (Case Western Reserve Univ. School of Medicine, Cleveland, OH); Kaufman, B.; El Yousef, S.J.; Benson, J.E.; Bonstelle, C.T.; Alfidi, R.J.; Haaga, J.R.; Yeung, H.; Huss, R.G.

    1983-12-01

    The usefulness of nuclear magnetic resonance (NMR) images in the evaluation of spinal disorders below the craniocervical junction was studied. Six normal subjects and 41 patients with various spinal abnormalities were examined. NMR proved capable of demonstrating important normal and pathologic anatomic structures; it was useful in the evaluation of syringohydromyelia and cystic spinal cord tumors, and the bright signal intensity of lipoma was quite impressive. In the evaluation of herniated disk, NMR images offered a new perspective by visualizing abnormal degradation of the signal intensity of the nucleus pulposus itself. NMR images were least valuable in the evaluation of spondylosis and spinal stenosis. Although NMR imaging of the spine is still in a very early developmental stage, the absence of both ionizing radiation and risks associated with contrast material makes it especially attractive as a new diagnostic method. This limited experience with currently available equipment suggests that, with technical refinement, the efficacy of NMR of the spine will increase.

  16. Processing DOSY NMR Data by Chemometric Methods

    NARCIS (Netherlands)

    Huo, R.

    2006-01-01

    DOSY NMR can be used as a non-invasive separation method for complex mixtures. It is more and more attractive for industrial laboratories, for the main advantage DOSY NMR over routine separation methods such as LC-NMR is easy and economical implementation. With NMR instruments, DOSY NMR data can be

  17. 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; and others

    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)

  18. Evaluation of skin dose in tomographic radiographs of temporomandibular joint; Avaliacao da dose pele em radiografias tomograficas da articulacao tempromandibular

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, S.B.; Chaves, F.C.; Rocha, F.E.F.C. [Pernambuco Univ., Recife, PE (Brazil). Dept. de Clinica e Odontologia Preventiva; Khoury, H.J. [Pernambuco Univ., Recife, PE (Brazil). Dept. de Energia Nuclear]. E-mail: khoury@elogica.com.br

    2001-07-01

    The aim of this study was to evaluate the skin entrance dose, in patients with temporomandibular joint (TMJ) dysfunctions submitted to computerized tomography. For this purpose, in a private medical establishment, in the city of Recife-Pe/Br, 40 patients were evaluated, in according to radiation doses received in eyes, thyroid and TMJ regions. The value found for eye region range from 0.004 to 0.125 mGy, for thyroid range from 0.002 to 0.113 mGy and for TMJ range from 0.112 to 0.541 mGy.

  19. 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)

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

    African Journals Online (AJOL)

    Preferred Customer

    NMR is a sensitive and versatile probe of molecular-scale structure and dynamics in solids and liquids. It has been widely used in chemistry, materials and geochemistry [21-23] and it enables one to get faster and easier structural information. The standard 1D and 2D hetero and homonuclear NMR experiments are enough ...

  1. THz Dynamic Nuclear Polarization NMR.

    Science.gov (United States)

    Nanni, Emilio A; Barnes, Alexander B; Griffin, Robert G; Temkin, Richard J

    2011-08-29

    Dynamic nuclear polarization (DNP) increases the sensitivity of nuclear magnetic resonance (NMR) spectroscopy by using high frequency microwaves to transfer the polarization of the electrons to the nuclear spins. The enhancement in NMR sensitivity can amount to a factor of well above 100, enabling faster data acquisition and greatly improved NMR measurements. With the increasing magnetic fields (up to 23 T) used in NMR research, the required frequency for DNP falls into the THz band (140-600 GHz). Gyrotrons have been developed to meet the demanding specifications for DNP NMR, including power levels of tens of watts; frequency stability of a few megahertz; and power stability of 1% over runs that last for several days to weeks. Continuous gyrotron frequency tuning of over 1 GHz has also been demonstrated. The complete DNP NMR system must include a low loss transmission line; an optimized antenna; and a holder for efficient coupling of the THz radiation to the sample. This paper describes the DNP NMR process and illustrates the THz systems needed for this demanding spectroscopic application. THz DNP NMR is a rapidly developing, exciting area of THz science and technology.

  2. 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.

  3. NMR imaging of osteoarticular pathology

    Energy Technology Data Exchange (ETDEWEB)

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

    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.

  4. 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.

  5. Quantum Information Processing by NMR

    Indian Academy of Sciences (India)

    Keywords. NMR; quantum information processing; quantum computing; qubits; pseudopure states; quantum; pseudopure states; quantum gates; quantum simulations; decoherence. ... T S Mahesh1. Department of Physics and NMR Research Center, Indian Institute of Science Education and Research, Pune 411 008, India ...

  6. Resistive NMR of intracranial hematomas

    Energy Technology Data Exchange (ETDEWEB)

    Zimmerman, R.A.; Bilaniuk, L.T.; Grossman, R.I.; Levine, R.S.; Lynch, R.; Goldberg, H.I.; Samuel, L.; Edelstein, W.; Bottomley, P.; Redington, R.W.

    1985-01-01

    Comparison between computed tomography and nuclear magnetic resonance imaging in 17 patients with intracranial hematomas indicate a distinct role for NMR in evaluating the stable patient with hematoma. NMR is useful for delineating the extent of the hematoma, the relationship of the hematoma to brain anatomy, and the presence of hematoma at a time when the hematoma is isodense on CT.

  7. 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...

  8. 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.

  9. 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

  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 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...

  12. 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.

  13. 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

  14. 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

  15. NMR imaging in theory and in practice

    International Nuclear Information System (INIS)

    Taylor, D.G.; Inamdar, R.; Bushell, M.-C.

    1988-01-01

    This review, completed in 1988, covers basic theory, NMR imaging (selective excitation, image acquisition and reconstruction, spatial localisation of NMR parameters, factors affecting accuracy of NMR parameters, image quality considerations), and NMR imaging in clinical practice. The authors conclude that current NMR technology enables one to image the human body with a clarity matching x-ray CT, in terms of contrast differentiation in soft tissues being superior. (U.K.)

  16. 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

  17. 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

  18. 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.

  19. 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...... the milk metabolite profiling with nutritional aspects, and applications which aim to link the milk metabolite profile to various technological qualities of milk. The metabolite profiling studies encompass the identification of novel metabolites, which potentially can be used as biomarkers or as bioactive...... 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...

  20. Further development of deuterium NMR

    International Nuclear Information System (INIS)

    Al-azzawi, N.A.Y.

    1983-01-01

    In this work dichlorotris (triphenylphosphine) ruthenium (11) (RuCl 2 (PPh 3 ) 3 ) coupled with the deuterium source D 2 O was used as a catalyst for the study of the isotopic exchange reaction in alcohols and amines deuterium labelling of several primary and secondary alcohols have been made, and the position of labelling in the molecule was established by comparison of the 1 H NMR and 2 H NMR spectra while the relative distribution of deuterium was obtained from 2 H NMR spectrum. An oxidation-reduction mechanism was proposed for the hydrogen-deuterium exchange process, since in case of secondary alcohol the anticipated intermediate product (Ketone) was separated and identified. The relative distribution of deuterium was found to be time-dependent. Moreover the labelling in the B. Position was found to increase up on the addition of sodium hydroxide to the reaction mixture. 80 tabs.; 290 figs.; 124 refs

  1. Flow NMR of complex systems

    Energy Technology Data Exchange (ETDEWEB)

    Scheler, U.; Bagusat, F. [Leibniz-Inst. fuer Polymerforschung Dresden e.V., Dresden (Germany)

    2007-07-01

    A combination of NMR imaging and pulsed field gradient (PFG) NMR is applied to investigate flow. NMR longitudinal relaxation is used to generate contrast in a binary system of oil and water. The spatial distribution of each component and its flow pattern are measured separately. As a model a Couette cell with an additional area of high shear is used as model geometry. While a flat smooth interface is found at rest, the interface become bent under rotation, finally emulgation starts because of the velocity differences between the components. Flow from a submillimeter tube into a wide box and out of the box is investigated as well to understand shear-induced mixing and demixing. (orig.)

  2. NMR spectroscopic study and DFT calculations of GIAO NMR ...

    African Journals Online (AJOL)

    1H, 13C NMR chemical shifts and 1JCH coupling constants of danon have been calculated by means of B3LYP density functional method with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for ...

  3. 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.

  4. 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

  5. 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.

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

    OpenAIRE

    Jang, Richard; Wang, Yan; Xue, Zhidong; Zhang, Yang

    2015-01-01

    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...

  7. 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

  8. 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...

  9. Developments in Solid-State NMR

    Indian Academy of Sciences (India)

    reso/020/11/1040-1052. Keywords. NMR; solid state; anisotropy; magic angle spinning dipolar coupling; quadrupolar coupling; chemical shift. Author Affiliations. K V Ramanathan1. NMR Research Center, Indian Institute of Science, Bengaluru ...

  10. Understanding NMR: self-learning manual

    International Nuclear Information System (INIS)

    Kastler, B.

    2000-01-01

    This initiation to the principles of nuclear magnetic resonance (NMR) imaging allows to understand the essential basic physical principles for the realization and the interpretation of an NMR examination. (J.S.)

  11. 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

  12. High resolution NMR theory and chemical applications

    CERN Document Server

    Becker, Edwin D

    1969-01-01

    High Resolution NMR: Theory and Chemical Applications focuses on the applications of nuclear magnetic resonance (NMR), as well as chemical shifts, lattices, and couplings. The book first offers information on the theory of NMR, including nuclear spin and magnetic moment, spin lattice relaxation, line widths, saturation, quantum mechanical description of NMR, and ringing. The text then ponders on instrumentation and techniques and chemical shifts. Discussions focus on the origin of chemical shifts, reference compounds, empirical correlations of chemical shifts, modulation and phase detection,

  13. Structures of Biomolecules by NMR Spectroscopy

    Indian Academy of Sciences (India)

    IAS Admin

    solution makes NMR more suitable for studying the dynamic behavior of macromolecules. The first high resolution protein structure by NMR spectroscopy was carried out in mid-1980s [3]. Before the beginning of this millennium, NMR spectroscopy was limited to solving 3D struc- tures of proteins with molecular masses less ...

  14. Development of Two-Dimensional NMR

    Indian Academy of Sciences (India)

    IAS Admin

    The development of Fourier transform NMR in the mid. 1960's, did parallel processing of the collection of NMR data, increased the signal/noise ratio by two orders of magnitude and made it possible to record the proton NMR spectra of small proteins which contain hundreds of resonances. The assignment of these ...

  15. Fracture mechanics applied to the evaluation of a nuclear reactor vessel structural integrity; Aplicacao da mecanica da fratura na avaliacao da integridade estrutural de um componente nuclear

    Energy Technology Data Exchange (ETDEWEB)

    Tarpani, Jose Ricardo; Spinelli, Dirceu [Sao Paulo Univ., Sao Carlos, SP (Brazil). Escola de Engenharia. Dept. de Engenharia de Materiais

    1995-12-31

    Analytical predictions of PWR vessel instability were made based upon Linear Elastic Fracture Mechanics criterion Kl C and on Elastic-Plastic Fracture Mechanics Ji and J50. special attention was given to the influence of crack depth and aspect ratio for both approaches, as well as to the data extrapolation procedures in the latest. Simple and didactic format is supplied for the evaluation of the final results in terms of internal pressure, strain gradient and ductile crack extension. (author) 7 refs., 6 figs., 6 tabs.

  16. Some aspects of evaluation of image quality in computerized tomography; Alguns aspectos da avaliacao da qualidade da imagem em tomografia computadorizada

    Energy Technology Data Exchange (ETDEWEB)

    Travassos, Paulo Cesar Baptista; Peixoto, Jose Guilherme; Almeida, Carlos Eduardo Veloso de, E-mail: pctravassos@gmail.com [Instituto de Radioprotecao e Dosimetria (IRD/CNEN-RJ), Rio de Janeiro, RJ (Brazil); Campos, Luciana Tourinho; Magalhaes, Luis Alexandre [Universidade do Estado do Rio de Janeiro (UERJ), Rio de Janeiro, RJ (Brazil)

    2016-07-01

    The evaluation of CT scanners image quality includes measuring the Hounsfield values, HU, using a table with the limit values. This table does not consider that different devices have different effective energies, which may cause some false results. The evaluation of 90 computerized tomography, by the American College Radiology methodology, showed that some failed devices in the evaluation showed excellent linear fit between the values of the linear attenuation coefficients calculated for the actual energy used, according to the HU values. The analysis of the coefficient of determination suggests that 10 of these devices could have been approved. (author)

  17. 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)

  18. Polymers under mechanical stress- an NMR investigation

    Energy Technology Data Exchange (ETDEWEB)

    Boehme, Ute; Scheler, Ulrich [Leibniz Institute of Polymer Research Dresden (Germany); Xu, Bo; Leisen, Johannes; Beckham, Haskell W. [Georgia Institute of Technology, Atlanta, Georgia (United States)

    2010-07-01

    Low-field NMR using permanent magnets in Halbach arrangements permit NMR investigation without the limits present in high-field NMR. The lower field in conjunction with confined stray field permit the application of NMR, in particular relaxation NMR in a stretching apparatus and a rheometer. Crystalline and amorphous fraction of semi-crystalline polymers are distinguished by their transverse relaxation times. Upon mechanical load the relaxation times of the amorphous fraction changes as seen in in-situ measurements on polypropylene rods. During the formation of a neck the crystalline fraction becomes more prominent.

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. Laser doppler flowmetry evaluation as a pulpal vitality test; Avaliacao da fluxometria laser doppler como teste de vitalidade pulpar

    Energy Technology Data Exchange (ETDEWEB)

    Eduardo, Flavia Tavares de Oliveira de Paula

    2004-07-01

    The more frequently used pulp vitality tests (PVTs) are the thermal (cold and heat) and the electrical stimulus. These tests are, however, subjective, depending on the sensitivity threshold of each individual, and usually fail when immature or recently traumatised teeth are tested. The laser Doppler flowmetry (LDF) have been suggested as a PVT, by evaluating the pulp measured flow (F). The measured quantity F, used to discriminate healthy and non-vital teeth, is sensitive to factors hardly controlled or predictable, such as the LDFs and probe response differences, and the flow variations among individuals. It was suggested recently a new discriminator, F(%), less sensitive to such factors. The PVTs performances for F (%) and F as discriminators, however, were not known. The present study aimed to evaluate the PVTs' performances using the quantities F(%) and F (dif) as discriminators, both derived from F, and to compare, qualitatively and quantitatively, their performances to that obtained by using F. The quantities F(%) and F(dif) are, respectively, the ratio and the difference of the flow from the interrogated tooth and its healthy homologous, being F(dif) a proposed new discriminator. The obtained confidence intervals (95% of significance) of the areas under ROC curves were from 0,964 to 1,000 for F (%); from 0,959 to 1,000 for F (dif) and; from 0,584 to 0,951 for F; showing that F(%) and F (dif) are more reliable discriminators then F. (author)

  5. 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)

  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. Evaluation of {sup 7}Be fallout spatial variability; Avaliacao da variabilidade espacial do fallout do {sup 7}Be

    Energy Technology Data Exchange (ETDEWEB)

    Pinto, Victor Meriguetti

    2011-07-01

    The cosmogenic radionuclide beryllium-7 (Be) is produced in the atmosphere by cosmic particle reactions and is being used as a tracer for soil erosion and climatic processes research. After the production, {sup 7}Be bonds to aerosol particles in the atmosphere and is deposited on the soil surface with other radionuclide species by rainfall. Because of the high adsorption on soil particles and its short half-life of 53.2 days, this radionuclide follows of the erosion process and can be used as a tracer to evaluate the sediment transport that occurs during a single rain event or short period of rain events. A key assumption for the erosion evaluation through this radiotracer is the uniformity of the spatial distribution of the {sup 7}Be fallout. The {sup 7}Be method was elaborated recently and due to its few applications, some assumptions related to the method were not yet properly investigated yet, and the hypothesis of {sup 7}Be fallout uniformity needs to be evaluated. The aim of this study was to evaluate the {sup 7}Be fallout spatial distribution through the rain water {sup 7}Be activity analysis of the first five millimeters of single rain events. The rain water was sampled using twelve collectors distributed on an experimental area of about 300 m2 , located in the campus of Sao Paulo University, Piracicaba. The {sup 7}Be activities were measured using a 53% efficiency gamma-ray spectrometer from the Radioisotope laboratory of CENA. The {sup 7}Be activities in rain water varied from 0.26 to 1.81 Sq.L{sup -}1, with the highest values in summer and lowest in spring. In each one of the 5 single events, the spatial variability of {sup 7}Se activity in rain water was high, showing the high randomness of the fallout spatial distribution. A simulation using the {sup 7}Be spatial variability values obtained here and {sup 7}Se average reference inventories taken from the literature was performed determining the lowest detectable erosion rate estimated by {sup 7}Be model. The importance of taking a representative number of samples to determine the average reference {sup 7}Se inventory was verified, which is essential to improve the precision of the soil redistribution rate estimates. (author)

  8. 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

  9. 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)

  10. 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)

  11. 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)

  12. Competencies evaluation of the petroleum industry local suppliers; Avaliacao de competencias dos fornecedores locais da industria do petroleo

    Energy Technology Data Exchange (ETDEWEB)

    Marzani, Bianca Santos; Furtado, Andre Tosi [Universidade Estadual de Campinas, SP (Brazil). Inst. de Geociencias. Dept. de Politica Cientifica e Tecnologica]. E-mail: bianca@ige.unicamp.br; furtado@ige.unicamp.br

    2003-07-01

    This article presents a research proposition that focuses on competencies evaluation of the local suppliers of goods and services in the petroleum industry. Because of the new context created by the opening of the petroleum market the suppliers to face a new competition environment, exposed to the foreign suppliers that operate in a higher production scale and have great financial and technological capacities. This justifies the development of the current study because the final diagnosis will help the studied companies in their decision process by the divulgation of their weaknesses and potentialities, which will motivate an improvement in the sector. In this paper, we include technological, organizational and relational competencies. Moreover, some of the main contributions of the literature about these topics are presented, including Lall, Kim, Figueiredo, Furtado, Munier, etc. (author)

  13. Fracture toughness evaluation of pre-cracked Charpy specimens; Avaliacao da tenacidade a fratura em amostras Charpy pre-trincadas

    Energy Technology Data Exchange (ETDEWEB)

    Lorenzo, Roberto F. Di; Vilela, Jeferson J.; Soares, Wellington A. [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN), Belo Horizonte, MG (Brazil)

    2000-07-01

    This work presents the results of Fracture Toughness Evaluation of pre-cracked harpy specimens of pressure vessels of nuclear power plant material. These results were obtained by CDTN, as participant in a coordinated research project of International Atomic Energy Agency, IAEA, about Pressure Vessel of Nuclear Power Plant Structural Integrity Evaluation. This Project has the purpose of validating testing procedure of fracture toughness of small specimens, used in programmes of nuclear reactor surveillance. (author)

  14. 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)

  15. Increase resolution of {sup 13}C NMR spectra of humic acids in solution by previous treatment with 0,03 mol L{sup -1} KCl; Aumento da resolucao de espectros de RMN {sup 13}C de acidos humicos em solucao atraves do tratamento previo com KCl 0,03 mol L{sup -1}

    Energy Technology Data Exchange (ETDEWEB)

    Canellas, Luciano Pasqualoto; Guridi, Fernando; Santos, Gabriel de A. [Universidade Federal Rural do Rio de Janeiro, RJ (Brazil). Dept. de Solos; Rumjanek, Victor Marcos [Universidade Federal, Rio de Janeiro, RJ (Brazil). Dept. de Quimica; Braz-Filho, Raimundo [Universidade Estadual do Norte Fluminense, Campos, RJ (Brazil). Setor de Quimica dos Produtos Naturais

    2001-02-01

    High levels of Fe and Mn present in some soils and compost organic matter decrease the resolution of {sup 13} C NMR spectra of humic substances. Addition of K Cl up to a concentration of 0,03 mol L{sub -}{sup 1} to humic substances extracts followed by centrifugation is an efficient method of eliminating clays and minerals containing high levels of paramagnetic metals such as Fe and Mn thus increasing the resolution of {sup 13} C NMR spectra. (author)

  16. 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.

  17. Solution NMR of membrane proteins in bilayer mimics: small is beautiful, but sometimes bigger is better.

    Science.gov (United States)

    Poget, Sébastien F; Girvin, Mark E

    2007-12-01

    Considerable progress has been made recently on solution NMR studies of multi-transmembrane helix membrane protein systems of increasing size. Careful correlation of structure with function has validated the physiological relevance of these studies in detergent micelles. However, larger micelle and bicelle systems are sometimes required to stabilize the active forms of dynamic membrane proteins, such as the bacterial small multidrug resistance transporters. Even in these systems with aggregate molecular weights well over 100 kDa, solution NMR structural studies are feasible-but challenging.

  18. Mobility of Toluene in Polystyrene-Toluene Solutions: A NMR Study

    Science.gov (United States)

    1992-07-01

    FDB-25 Mobility of Toluene in Polystyrene-Toluene Solutions. A NMR Study. by Byaprorn naNagara, Robert D. O’Connor, and Frank D. Blum Department of...NUMBERS Mobility of Toluene in Polystyrene-Toluene Solutions. A NMR Study N00014-91-J-1274 6. AUTHOR(S) Byaporn naNagara, Robert D. O’Connor, Frank D. Blun... Stejskal and Tanner 26 yields an echo amplitude which is given by:4 ,5,26 ,27 X 2-2, 2) A = Ao f(A) ex _(-4- - (y8G) D(A-8/3) where A denotes the

  19. αB-Crystallin: A Hybrid Solid-Solution State NMR Investigation Reveals Structural Aspects of the Heterogeneous Oligomer

    OpenAIRE

    Jehle, Stefan; van Rossum, Barth; Stout, Joseph R.; Noguchi, Satoshi R.; Falber, Katja; Rehbein, Kristina; Oschkinat, Hartmut; Klevit, Rachel E.; Rajagopal, Ponni

    2008-01-01

    Atomic level structural information on αB-Crystallin (αB), a prominent member of the small Heat Shock Protein (sHSP) family has been a challenge to obtain due its polydisperse, oligomeric nature. We show that magic-angle spinning solid-state NMR can be used to obtain high-resolution information on ∼ 580 kDa human αB assembled from 175-residue, 20 kDa subunits. An ∼100-residue α-crystallin domain is common to all sHSPs and solution-state NMR was performed on two different α-crystallin domain c...

  20. 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...

  1. Fourier Analysis and Structure Determination. Part II: Pulse NMR and NMR Imaging.

    Science.gov (United States)

    Chesick, John P.

    1989-01-01

    Uses simple pulse NMR experiments to discuss Fourier transforms. Studies the generation of spin echoes used in the imaging procedure. Shows that pulse NMR experiments give signals that are additions of sinusoids of differing amplitudes, frequencies, and phases. (MVL)

  2. 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

  3. 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

  4. 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.

  5. 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

  6. 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

  7. Access to NMR Spectroscopy for Two-Year College Students: The NMR Site at Trinity University

    Science.gov (United States)

    Mills, Nancy S.; Shanklin, Michael

    2011-01-01

    Students at two-year colleges and small four-year colleges have often obtained their exposure to NMR spectroscopy through "canned" spectra because the cost of an NMR spectrometer, particularly a high-field spectrometer, is prohibitive in these environments. This article describes the design of a NMR site at Trinity University in which…

  8. NMR studies of oriented molecules

    Energy Technology Data Exchange (ETDEWEB)

    Sinton, S.W.

    1981-11-01

    Deuterium and proton magnetic resonance are used in experiments on a number of compounds which either form liquid crystal mesophases themselves or are dissolved in a liquid crystal solvent. Proton multiple quantum NMR is used to simplify complicated spectra. The theory of nonselective multiple quantum NMR is briefly reviewed. Benzene dissolved in a liquid crystal are used to demonstrate several outcomes of the theory. Experimental studies include proton and deuterium single quantum (..delta..M = +-1) and proton multiple quantum spectra of several molecules which contain the biphenyl moiety. 4-Cyano-4'-n-pentyl-d/sub 11/-biphenyl (5CB-d/sub 11/) is studied as a pure compound in the nematic phase. The obtained chain order parameters and dipolar couplings agree closely with previous results. Models for the effective symmetry of the biphenyl group in 5CB-d/sub 11/ are tested against the experimental spectra. The dihedral angle, defined by the planes containing the rings of the biphenyl group, is found to be 30 +- 2/sup 0/ for 5DB-d/sub 11/. Experiments are also described for 4,4'-d/sub 2/-biphenyl, 4,4' - dibromo-biphenyl, and unsubstituted biphenyl.

  9. New techniques in NMR spectroscopy

    International Nuclear Information System (INIS)

    Hughes, C.E.

    1998-10-01

    In 1989, Soerensen introduced a method, the unitary bound, for calculating the maximum efficiencies of coherence transfer processes in NMR. This thesis applies this method to quadrupolar nuclei, an area not investigated by Soerensen. In doing so, several questions are raised, and answered, as to the implications of the unitary bound for coherence transfer processes in all areas of NMR. These include discussions of when such processes can be reversed without loss of signal and when sequential coherence transfer steps can be carried out with both steps having the maximum efficiency. One area of NMR of quadrupolar nuclei which has attracted some interest over the past few years has been the selective excitation of 23 Na nuclei in ordered environments. This was hinted at by Jaccard et al. in 1986 and demonstrated in biological systems by Eliav et al. in 1992, who achieved the selective excitation using a double-quantum filtration (DQF) experiment. The following year, Kemp-Harper and Wimperis demonstrated that the Jeener-Broekaert experiment could be used to achieve the same selectivity through excitation of quadrupolar order. The unitary bound shows that neither of these experiments achieve the maximum coherence transfer efficiency. This thesis sets out to improve upon the efficiency of these two experiments. Two multiple-pulse experiments are investigated. One seeks to improve upon the efficiency of the Jeener-Broekaert experiment for spin I = 3/2 nuclei by 33% to achieve the unitary bound efficiency. The other seeks to improve the efficiency of the selective DQF experiment by 41% to achieve the bound for spin I= 3/2 nuclei. 23 Na NMR spectra of cartilage and a lyotropic liquid crystal are presented which show that, although the new version of the Jeener-Broekaert experiment achieves no greater efficiency in practical application than the original, the new DQF experiment produces up to half of the expected improvement in efficiency. Alternative techniques to the

  10. NMR Analysis of Some Pentacycloundecanedione Derivatives

    African Journals Online (AJOL)

    NJD

    was used to assist with the elucidation of the asymmetric ketal structure. KEYWORDS. NMR elucidation, pentacycloundecane, 2D NMR. 1. Introduction. The chemistry ... intermediate for the diol 413,14 which is used in the synthesis of various crown ethers13,15–17 and macrocycles.11,18. 2. Experimental. The four products ...

  11. A Guided Inquiry Approach to NMR Spectroscopy

    Science.gov (United States)

    Parmentier, Laura E.; Lisensky, George C.; Spencer, Brock

    1998-04-01

    We present a novel way to introduce NMR spectroscopy into the general chemistry curriculum as part of a week-long aspirin project in our one-semester introductory course. Aspirin is synthesized by reacting salicylic acid and acetic anhydride. Purity is determined by titration and IR and NMR spectroscopy. Students compare IR and NMR spectra of their aspirin product to a series of reference spectra obtained by the class. Students are able to interpret the IR spectra of their aspirin using IR data from previous experiments. NMR is introduced by having students collect 1H NMR spectra of a series of reference compounds chosen to include some of the structural features of aspirin and compare spectra and structures of the reference compounds to develop a correlation chart for chemical shifts. This process is done in small groups using shared class data and is guided by a series of questions designed to relate the different kinds of hydrogen atoms to number and position of peaks in the NMR spectrum. Students then identify the peaks in the NMR spectrum of their aspirin product and relate percent purity by titration with spectral results and percent yield. This is an enjoyable project that combines the synthesis of a familiar material with a guided inquiry-based introduction to NMR spectroscopy.

  12. 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 ...

  13. 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

  14. 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…

  15. 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...

  16. 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.

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

    Science.gov (United States)

    Monakhova, Yulia B; Godelmann, Rolf; Hermann, Armin; Kuballa, Thomas; Cannet, Claire; Schäfer, Hartmut; Spraul, Manfred; Rutledge, Douglas N

    2014-06-23

    It is known that (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 (1)H NMR profiles are fused with stable isotope (SNIF-NMR, (18)O, (13)C) data. Variable selection based on clustering of latent variables was performed on (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 (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 (1)H NMR data alone in 82-89% respectively). Certain enhancement was obtained also for the year of vintage (from 88 to 97% for (1)H NMR to 99% for the fused data), whereas in case of grape varieties improved models were not obtained. The combination of (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. Copyright © 2014 Elsevier B.V. All rights reserved.

  18. 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

  19. 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

  20. Metabolic fingerprinting of Tussilago farfara L. using ¹H-NMR spectroscopy and multivariate data analysis.

    Science.gov (United States)

    Zhi, Hai-Juan; Qin, Xue-Mei; Sun, Hai-Feng; Zhang, Li-Zeng; Guo, Xiao-Qing; Li, Zhen-Yu

    2012-01-01

    The flower bud of Tussilago farfara L. is widely used for the treatment of coughs, bronchitis and asthmatic disorders in traditional Chinese medicine. In Europe, the plant has been used as herbal remedies for virtually the same applications, but the leaves are preferred over flowers. To systematically evaluate the chemical profiles of Tusssilago farfara leaves and flowers along with the identification of the polar and non-polar metabolites. Metabolic profiling carried out by means of ¹H-NMR spectroscopy and multivariate data analysis was applied to crude extracts from flowers and leaves. Metabolites were identified directly from the crude extracts through one-dimensional and two-dimensional NMR spectra. A broad range of metabolites were detected without any chromatographic separation. Principal component analysis (PCA) and partial least squares-discriminant analysis (PLS-DA) of ¹H-NMR data provided a clear separation between the samples. The corresponding loadings plot indicated that higher levels of phenylpropanoids, amino acids, organic acids and fatty acids, as well as lower levels of sugars, terpenoids and sterols were present in the leaves, as compared with flowers. For the flowers, more phenylpropanoids were present in fully open flowers, while more sugars and fatty acids were present in flower buds. NMR spectra (one- and two-dimensional) are useful for identifying metabolites, especially for the overlapped signals. The NMR-based metabolomics approach has great potential for chemical comparison study of the metabolome of herbal drugs. Copyright © 2012 John Wiley & Sons, Ltd.

  1. 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.

  2. 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.

  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 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.

  5. 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.)

  6. Graphical programming for pulse automated NMR experiments

    Energy Technology Data Exchange (ETDEWEB)

    Belmonte, S.B. [Universidade do Estado, Rio de Janeiro, RJ (Brazil); Oliveira, I.S.; Guimaraes, A.P. [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil)

    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{sub 2}), and quadrupolar oscillations, performed in magnetic intermetallic compounds. (author)

  7. 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.

  8. Solid-state NMR of polymers

    International Nuclear Information System (INIS)

    Mirau, P.

    2001-01-01

    Nuclear magnetic resonance (NMR) spectroscopy has emerged as one of the most important methods for the solid-state characterisation of polymers. The popularity of NMR is due to the fact that many molecular level features can be measured from the NMR spectra, including the polymer chain conformation, the morphology and the dynamics. The spectral features and relaxation times are affected by local interactions, so they provide information about the structure of polymers on a length scale (2-200 A) that is difficult to measure by other methods. In favourable cases, the NMR experiments provide a molecular-level explanation for the transitions observed by differential scanning calorimetry (DSC) and other methods, and the NMR properties can often be related to the bulk properties. Solid-state NMR has long been of interest in polymer science, and the first solid-state NMR studies of polymers were reported approximately a year after the discovery of nuclear resonance in bulk matter. It was reported in this initial study that the proton line width for natural rubber at room temperature is more like that of a mobile liquid than of a solid, but that the resonance broadens near the glass transition temperature (T g ). This was recognised as being related to a change in chain dynamics above and below the T g . NMR methods developed rapidly after these initial observations, first for polymers in solution and, more recently, for polymers in the solid-state. Solid-state NMR studies of polymers were developed more slowly than their solution-state counterparts because solid-state NMR requires more specialised equipment. Solid-state NMR is now such an important tool that most modern spectrometers are capable of performing these studies. The interest in the NMR of solid polymers is due in part to the fact that most polymers are used in the solid state, and in many cases the NMR properties can be directly related to the macroscopic properties. Polymers have restricted mobility in

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

    International Nuclear Information System (INIS)

    Jang, Richard; Wang, Yan; Xue, Zhidong; Zhang, Yang

    2015-01-01

    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

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

    Science.gov (United States)

    Jang, Richard; Wang, Yan; Xue, Zhidong; Zhang, Yang

    2015-08-01

    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.

  11. 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.

  12. 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)

  13. 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)

  14. Evaluation of the toxicity of fluids employed in the metallic tool industrial machining using aquatic ecotoxicology;Avaliacao da toxicidade de fluidos de usinagem atraves da ecotoxicologia aquatica

    Energy Technology Data Exchange (ETDEWEB)

    Coelho, Ricardo dos Santos

    2006-07-01

    Eco toxicological analyses have being used to monitor environmental samples, industrial effluents and complex substances. With the objective to analyze the toxicity of cutting fluids used in the machinery industry, acute toxicity test with species of three different trophic levels: Vibrio fischeri, Daphnia similis, Daphnia laevis e Danio rerio, were performing. The samples of fluids were analyzed by COD, phenol, pH, color, density and surfactants. The physical and chemical parameters are the according with the brazilian law, CONAMA 357 (D.O.U. 2005). The results of the toxicity tests showed that the cutting fluids have high toxicity to the organisms used in this study and the gamma radiation treatment was not efficient to decrease the matrix. The biodegradation in soil demonstrated be effective to the cutting fluids and the indigenous bacteria were identified and isolated to possible treatment of soils contaminated with these kinds of substances. The monitoring and management of residues of cutting fluids are necessary to preservation of aquatic live, in consequence of their high toxicity. (author)

  15. Evaluation of effective dose in consequence of Para chestnut ingestion; Avaliacao da dose efetiva em consequencia da ingestao de castanha do Para

    Energy Technology Data Exchange (ETDEWEB)

    Bellintani, Sandra A.; Oliveira, Joselens de; Carvalho, Jurandyr S. de; Hiromoto, Goro [Instituto de Pesquisas Energeticas e Nucleares (IPEN), Sao Paulo, SP (Brazil)

    1995-12-31

    Commercial samples of Brazil nut tree seed (Bertholletia excelsa) were analysed for the presence or uranium and thorium series of natural radionuclides. The samples were analysed for the content of {sup 238} U, {sup 226} Ra, {sup 210} Pb, {sup 232} Th, {sup 228} Th. Mean values 1.4 {+-} 0.4 Bq/kg for {sup 238} U, 26.3{+-}4.1 Bq/kG for {sup 226} Ra, 4.7{sup {+-}}1.8 Bq/kg for {sup 210} Pb, 16.5{+-}4.3 Bq/kg for {sup 232} Th, 31.3{+-}6.4 Bq/Kg for {sup 228} Ra and 12.3{+-}5.1 Bq/kg for {sup 228} Th. The effective dose due to the ingestion of natural radionuclides contained in the Brazil nuts, is 2.6 x 10{sup -2} mSv/kg ingested per year. (author). 9 refs., 1 tab.

  16. Evaluation of power transformers residual lifetime through high performance liquid chromatography technique; Avaliacao da vida util residual de transformadores de potencia atraves da cromatografia liquida de alto desempenho

    Energy Technology Data Exchange (ETDEWEB)

    Diogo, Antonio Carlos Teixeira [Companhia Energetica de Sao Paulo, SP (Brazil). Div. de Subestacoes

    1997-12-31

    This paper shows the philosophy adopted by CESP, to identify the aged power transformers through the analysis of the concentration of furfural dissolved in the insulating oil, determined by the technique of HPLC-High Performance Liquid Chromatography. Some practical examples are shown, when internal inspection confirmed the initial diagnosis provided by furfural and the technical and economic solution reached. (author) 5 refs., 4 figs., 2 tabs.; e-mail: diogo at cesp.com.br

  17. 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)

  18. Radiographic evaluation of adenoidal size in children: methods of measurement and parameters of normality; Avaliacao radiografica da adenoide em criancas: metodos de mensuracao e parametros da normalidade

    Energy Technology Data Exchange (ETDEWEB)

    Araujo Neto, Severino Aires de [Centro de Assistencia Integral a Saude da Mulher (CAISM), Campinas, SP (Brazil)]. E-mail: severinoaires@hotmail.com; Queiroz, Suelio Marinho de [Tomovale, Sao Jose dos Campos, SP (Brazil); Baracat, Emilio Carlos Elias [Universidade Estadual de Campinas, SP (Brazil). Faculdade de Ciencias Medicas. Dept. de Pediatria; Pereira, Ines Minniti Rodrigues [Universidade Estadual de Campinas, SP (Brazil). Faculdade de Ciencias Medicas. Dept. de Radiologia

    2004-12-01

    Radiograph of the nasopharynx is still the most commonly used imaging method to investigate the adenoidal tissue. Due to the variety and complexity of proposed methods to measure the adenoid size, some radiologists prefer subjective evaluation, which can, however, be imprecise and inaccurate. We review and describe several methods to determine the adenoid size, taking into account the practicity, accuracy and precision with the aim of pointing out the best methods to be applied in daily routine practice. (author)

  19. 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)

  20. 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)

  1. 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)

  2. 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)

  3. 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)

  4. Evaluation of imaging methods in the diagnosis of urolithiasis: review of the literature; Avaliacao dos metodos de imagem no diagnostico da urolitiase: revisao da literatura

    Energy Technology Data Exchange (ETDEWEB)

    Freitas, Ricardo Miguel Costa de; Silva, Luciana Costa; Santos, Jovita Lane Soares; Tavares Junior, Wilson Campos [Minas Gerais Univ., Belo Horizonte, MG (Brazil). Hospital das Clinicas. Servico de Radiologia e Diagnostico por Imagem]. E-mail: rmcfreitas@ig.com.br

    2004-08-01

    The aim of this study is to compare helical computed tomography with imaging studies currently used to evaluate patients with acute low back pain. In addition, we briefly review the pathophysiology of urolithiasis. The literature published in the last 30 years was reviewed, and the following methods were discussed: plain abdominal radiographs, intravenous pyelography, ultrasound of the urinary tract, and helical computed tomography. Helical computed tomography showed high sensitivity and specificity for detecting urolithiasis, virtually showing all stones, except in patients receiving indinavir. The accuracy of plain abdominal radiographs associated with ultrasound was similar to helical computed tomography, although the latter showed superiority as an isolated method. Data from literature suggest that whenever helical computed tomography is available, it is helpful in the evaluation of low back pain and also allows differential diagnosis between conditions that mimic the symptoms of urolithiasis.(author)

  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. 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)

  7. 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)

  8. Simultaneous acquisition of three NMR spectra in a single ...

    Indian Academy of Sciences (India)

    reduce the acquisition time of high-dimensional NMR spectra for metabolomics.8 The different fast NMR methods and their combinations developed during the past decade for proteins and nucleic acids such as single-scan NMR spectroscopy (ultrafast NMR),9–13. HADMARD encoding,14 reduced dimensional (RD). 1091 ...

  9. 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.

  10. Cultural Heritage Studies with Mobile NMR.

    Science.gov (United States)

    Rehorn, Christian; Blümich, Bernhard

    2018-03-30

    Nuclear Magnetic Resonance (NMR) provides in-situ information about selected isotope densities in samples and objects, while also providing contrast through rotational and translational molecular dynamics. These parameters are probed not only in magnetic resonance spectroscopy and imaging but also in nondestructive materials testing by mobile stray-field NMR whose unique perks are valuable in cultural heritage studies. We present recent progress in the analysis of cultural heritage with mobile 1H NMR stray-field sensors, for which the detection zone is outside of the NMR magnet. Prominent applications include the analysis of stratigraphies in paintings and frescoes, and the assessment of material states changing under the impact of aging, conservation and restoration. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. 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 ...

  12. 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)

  13. NMR analysis of compositional heterogeneity in polysaccharides

    Science.gov (United States)

    Many copolysaccharides are compositionally heterogeneous, and the composition determined by the usual analytical or spectroscopic methods provides only an average value. For some polysaccharides, the NMR data contain copolymer sequence information, such as diad, triad, and tetrad sequence intensiti...

  14. Bayesian Peak Picking for NMR Spectra

    Directory of Open Access Journals (Sweden)

    Yichen Cheng

    2014-02-01

    Full Text Available 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.

  15. Relaxation time estimation in surface NMR

    Science.gov (United States)

    Grunewald, Elliot D.; Walsh, David O.

    2017-03-21

    NMR relaxation time estimation methods and corresponding apparatus generate two or more alternating current transmit pulses with arbitrary amplitudes, time delays, and relative phases; apply a surface NMR acquisition scheme in which initial preparatory pulses, the properties of which may be fixed across a set of multiple acquisition sequence, are transmitted at the start of each acquisition sequence and are followed by one or more depth sensitive pulses, the pulse moments of which are varied across the set of multiple acquisition sequences; and apply processing techniques in which recorded NMR response data are used to estimate NMR properties and the relaxation times T.sub.1 and T.sub.2* as a function of position as well as one-dimensional and two-dimension distributions of T.sub.1 versus T.sub.2* as a function of subsurface position.

  16. 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.

  17. NMR spectroscopy in the characterization of asphalt

    Energy Technology Data Exchange (ETDEWEB)

    Jennings, P.W.; Desando, M.A.; Raub, M.F.; Hoberg, J.O.; Moats, R.; Stewart, F.F. (Montana State Univ., Bozeman (United States))

    1990-07-01

    NMR spectrometry represents a probe which can provide many details regarding the structure and functionality of asphalts. This is particularly true if it is combined with chromatography and/or chemical modifications. In this project {sup 1}H, {sup 2}H, {sup 13}C, {sup 19}F, {sup 29}Si, {sup 31}P nuclei and a variety of NMR techniques (1D, 2D, DEPT) have been used to describe a few chemical characteristics of the asphalts and chromatographic fractions therefrom.

  18. 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.

  19. 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.)

  20. Discrimination of Basal Cell Carcinoma from Normal Skin Tissue Using High-Resolution Magic Angle Spinning 1H NMR Spectroscopy.

    Science.gov (United States)

    Mun, Je-Ho; Lee, Heonho; Yoon, Dahye; Kim, Byung-Soo; Kim, Moon-Bum; Kim, Shukmann

    2016-01-01

    High-resolution magic angle spinning nuclear magnetic resonance (HR-MAS NMR) spectroscopy is a useful tool for investigating the metabolism of various cancers. Basal cell carcinoma (BCC) is the most common skin cancer. However, to our knowledge, data on metabolic profiling of BCC have not been reported in the literature. The objective of the present study was to investigate the metabolic profiling of cutaneous BCC using HR-MAS (1)H NMR spectroscopy. HR-MAS (1)H NMR spectroscopy was used to analyze the metabolite profile and metabolite intensity of histopathologically confirmed BCC tissues and normal skin tissue (NST) samples. The metabolic intensity normalized to the total spectral intensities in BCC and NST was compared, and multivariate analysis was performed with orthogonal partial least-squares discriminant analysis (OPLS-DA). P values analysis revealed 9 metabolites that showed statistically significant difference between BCC and NST. In multivariate analysis, the OPLS-DA models built with the HR-MAS NMR metabolic profiles revealed a clear separation of BCC from NST. The receiver operating characteristic curve generated from the results revealed an excellent discrimination of BCC from NST with an area under the curve (AUC) value of 0.961. The present study demonstrated that the metabolite profile and metabolite intensity differ between BCC and NST, and that HR-MAS (1)H NMR spectroscopy can be a valuable tool in the diagnosis of BCC.

  1. 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.

  2. 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)

  3. 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.

  4. STRUCTURAL STUDY AND INVESTIGATION OF NMR TENSORS ...

    African Journals Online (AJOL)

    The etiology of Parkinson's disease [2-7] and its underlying mechanism of loss of DA neurons are unknown. There is evidence, however, that DA is involved in the etiology of this disease, based on the observation by Graham et al. [8] DA is oxidized to the corresponding quinone. Covalent binding of DA to DNA occurs upon ...

  5. 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

  6. 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…

  7. NMR Spectra through the Eyes of a Student: Eye Tracking Applied to NMR Items

    Science.gov (United States)

    Topczewski, Joseph J.; Topczewski, Anna M.; Tang, Hui; Kendhammer, Lisa K.; Pienta, Norbert J.

    2017-01-01

    Nuclear magnetic resonance spectroscopy (NMR) plays a key role in introductory organic chemistry, spanning theory, concepts, and experimentation. Therefore, it is imperative that the instruction methods for NMR are both efficient and effective. By utilizing eye tracking equipment, the researchers were able to monitor how second-semester organic…

  8. 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.

  9. 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

  10. 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

  11. 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

  12. NMR studies of cation transport across membranes

    Energy Technology Data Exchange (ETDEWEB)

    Shochet, N.R.

    1985-01-01

    /sup 23/Na NMR Studies of cation transport across membranes were conducted both on model and biological membranes. Two ionophores, the carrier monensin and the channel-former gramicidin, were chosen to induce cation transport in large unilamellar phosphatidylcholine vesicles. The distinction between the NMR signals arising from the two sides of the membrane was achieved by the addition of an anionic paramagnetic shift reagent to the outer solution. The kinetics of the cation transport across the membrane was observed simultaneously monitoring the changes in the /sup 23/Na NMR signals of both compartments. Two mathematical models were developed for the estimation of the transport parameters of the monensin- and gramicidin-induced cation transport. The models were able to fit the experimental data very well. A new method for the estimation of the volume trapped inside the vesicles was developed. The method uses the relative areas of the intra- and extravesicular NMR signals arising from a suspension of vesicles bathed in the same medium they contain, as a measure for the relative volumes of these compartments. Sodium transport across biological membranes was studied by /sup 23/ NMR, using suspensions of cultured nerve cells. The sodium influx through voltage-gated channels was studied using the channel modifier batrachotoxin in combination with scorpion toxin.

  13. 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)

  14. NMR analysis of fractionated irradiated {kappa}-carrageenan oligomers as plant growth promoter

    Energy Technology Data Exchange (ETDEWEB)

    Abad, L.V., E-mail: lvabad@pnri.dost.gov.ph [Philippine Nuclear Research Institute, Commonwealth Avenue, Diliman, Quezon City (Philippines); Saiki, S.; Nagasawa, N. [Quantum Beam Science Directorate, Japan Atomic Energy Agency, 1233 Watanuki, Takasaki, Gunma 370-1292 (Japan); Kudo, H.; Katsumura, Y. [Graduate School of Engineering, The University of Tokyo, 2-22 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1188 (Japan); De La Rosa, A.M. [Philippine Nuclear Research Institute, Commonwealth Avenue, Diliman, Quezon City (Philippines)

    2011-09-15

    The optimum plant growth promoting effect in irradiated {kappa}-carrageenan is known to be of Mw<10,000. This is obtained by irradiating {kappa}-carrageenan at a dose of 100 kGy in solid and at 2 kGy in 1% aqueous solution. Kappa carrageenan irradiated at these doses was fractionated at different Mw ranges. The isolated fraction with a Mw of 3-10 kDa was analyzed by NMR. The chemical shifts of {sup 13}C and {sup 1}H spectra indicated that the basic functional structure of {kappa}-carrageenan (alternating D-galactose-4-sulfate and 3,6-anhydro-D-galactose dimer) remains intact at a Mw of 3-10 kDa. No radiolytic products were detected at this range. - Highlights: > Irradiated {kappa}-carrageenan fractions with Mw<3 kDa contained higher carbonyl bonds. > {sup 1}H NMR and {sup 13}C spectra of irradiated {kappa}-carrageenan were similar to references. > {kappa}-Carrageenan oligomers with Mw of 3-10 kDa may be suitable as plant growth promoter.

  15. Managing the solvent water polarization to obtain improved NMR spectra of large molecular structures

    International Nuclear Information System (INIS)

    Hiller, Sebastian; Wider, Gerhard; Etezady-Esfarjani, Touraj; Horst, Reto; Wuethrich, Kurt

    2005-01-01

    In large molecular structures, the magnetization of all hydrogen atoms in the solute is strongly coupled to the water magnetization through chemical exchange between solvent water and labile protons of macromolecular components, and through dipole-dipole interactions and the associated 'spin diffusion' due to slow molecular tumbling. In NMR experiments with such systems, the extent of the water polarization is thus of utmost importance. This paper presents a formalism that describes the propagation of the water polarization during the course of different NMR experiments, and then compares the results of model calculations for optimized water polarization with experimental data. It thus demonstrates that NMR spectra of large molecular structures can be improved with the use of paramagnetic spin relaxation agents which selectively enhance the relaxation of water protons, so that a substantial gain in signal-to-noise can be achieved. The presently proposed use of a relaxation agent can also replace the water flip-back pulses when working with structures larger than about 30 kDa. This may be a valid alternative in situations where flip-back pulses are difficult to introduce into the overall experimental scheme, or where they would interfere with other requirements of the NMR experiment

  16. 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.

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

    Science.gov (United States)

    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.

  18. 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.

  19. 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)

  20. Flow NMR of polymers in external fields

    Energy Technology Data Exchange (ETDEWEB)

    Boehme, Ute; Bagusat, Frank; Scheler, Ulrich [Leibniz Institute of Polymer Research Dresden (Germany)

    2008-07-01

    Pulsed-field gradient NMR is applied to study the motion of polymers in an external electric field and under mechanical shear. The application of an electric field drives motion of charged species. In conjunction with the diffusion coefficient from the electrophoretic mobility the effective charge per molecule is derived. The electric field applicable in the aqueous system is too weak to deform the polymer or even abstract counterions. In a shear flow established in a Couette cell partial orientation of polymer chains is measured via residual dipolar couplings. The entire flow field in a non-symmetric flow cell is monitored by a combination of PFG NMR and NMR imaging exhibiting regions of high shear and locally low shear, where polymers relax.

  1. 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.)

  2. 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

  3. 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.

  4. 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.

  5. 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?

  6. 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

  7. 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

  8. NMR studies of single crystal chromium diboride

    Energy Technology Data Exchange (ETDEWEB)

    Michioka, C. [Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan)]. E-mail: michioka@kuchem.kyoto-u.ac.jp; Itoh, Y. [Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Yoshimura, K. [Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Watabe, Y. [Department of Physics and Mathematics, Aoyama Gakuin University, Sagamihara, Kanagawa 229-8558 (Japan); Kousaka, Y. [Department of Physics and Mathematics, Aoyama Gakuin University, Sagamihara, Kanagawa 229-8558 (Japan); Ichikawa, H. [Department of Physics and Mathematics, Aoyama Gakuin University, Sagamihara, Kanagawa 229-8558 (Japan); Akimitsu, J. [Department of Physics and Mathematics, Aoyama Gakuin University, Sagamihara, Kanagawa 229-8558 (Japan)

    2007-03-15

    We report {sup 11}B NMR studies of a single crystal CrB{sub 2}. From the temperature dependence of the Fourier-transformed NMR spectra in the paramagnetic state, the hyperfine coupling constants are estimated to be A{sub Cr-B} = -0.64,-0.74 and -0.71kOe/{mu}{sub B} for H parallel c, H parallel a and H parallel [210], respectively. In the magnetically ordered state, the spectra in H parallel a and H parallel [210] consist of superposition of a broad hump and five peaks, which correspond to the incommensurate and commensurate spin structures.

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

    OpenAIRE

    Liu, Yang; Liu, Zhaoxia; Yang, Huaxin; He, Lan

    2016-01-01

    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 intern...

  10. 1H NMR spectra dataset and solid-state NMR data of cowpea (Vigna unguiculata).

    Science.gov (United States)

    Alves Filho, Elenilson G; Silva, Lorena M A; Teofilo, Elizita M; Larsen, Flemming H; de Brito, Edy S

    2017-04-01

    In this article the NMR data from chemical shifts, coupling constants, and structures of all the characterized compounds were provided, beyond a complementary PCA evaluation for the corresponding manuscript (E.G. Alves Filho, L.M.A. Silva, E.M. Teofilo, F.H. Larsen, E.S. de Brito, 2017) [3]. In addition, a complementary assessment from solid-state NMR data was provided. For further chemometric analysis, numerical matrices from the raw 1 H NMR data were made available in Microsoft Excel workbook format (.xls).

  11. 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

  12. 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, E-mail: andernmr@ufpr.br [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)

  13. 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

  14. 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

  15. Current NMR Techniques for Structure-Based Drug Discovery.

    Science.gov (United States)

    Sugiki, Toshihiko; Furuita, Kyoko; Fujiwara, Toshimichi; Kojima, Chojiro

    2018-01-12

    A variety of nuclear magnetic resonance (NMR) applications have been developed for structure-based drug discovery (SBDD). NMR provides many advantages over other methods, such as the ability to directly observe chemical compounds and target biomolecules, and to be used for ligand-based and protein-based approaches. NMR can also provide important information about the interactions in a protein-ligand complex, such as structure, dynamics, and affinity, even when the interaction is too weak to be detected by ELISA or fluorescence resonance energy transfer (FRET)-based high-throughput screening (HTS) or to be crystalized. In this study, we reviewed current NMR techniques. We focused on recent progress in NMR measurement and sample preparation techniques that have expanded the potential of NMR-based SBDD, such as fluorine NMR ( 19 F-NMR) screening, structure modeling of weak complexes, and site-specific isotope labeling of challenging targets.

  16. 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.

  17. Authentication of animal origin of heparin and low molecular weight heparin including ovine, porcine and bovine species using 1D NMR spectroscopy and chemometric tools.

    Science.gov (United States)

    Monakhova, Yulia B; Diehl, Bernd W K; Fareed, Jawed

    2018-02-05

    High resolution (600MHz) nuclear magnetic resonance (NMR) spectroscopy is used to distinguish heparin and low-molecular weight heparins (LMWHs) produced from porcine, bovine and ovine mucosal tissues as well as their blends. For multivariate analysis several statistical methods such as principal component analysis (PCA), factor discriminant analysis (FDA), partial least squares - discriminant analysis (PLS-DA), linear discriminant analysis (LDA) were utilized for the modeling of NMR data of more than 100 authentic samples. Heparin and LMWH samples from the independent test set (n=15) were 100% correctly classified according to its animal origin. Moreover, by using 1 H NMR coupled with chemometrics and several batches of bovine heparins from two producers were differentiated. Thus, NMR spectroscopy combined with chemometrics is an efficient tool for simultaneous identification of animal origin and process based manufacturing difference in heparin products. Copyright © 2017 Elsevier B.V. All rights reserved.

  18. Unique opportunities for NMR methods in structural genomics.

    Science.gov (United States)

    Montelione, Gaetano T; Arrowsmith, Cheryl; Girvin, Mark E; Kennedy, Michael A; Markley, John L; Powers, Robert; Prestegard, James H; Szyperski, Thomas

    2009-04-01

    This Perspective, arising from a workshop held in July 2008 in Buffalo NY, provides an overview of the role NMR has played in the United States Protein Structure Initiative (PSI), and a vision of how NMR will contribute to the forthcoming PSI-Biology program. NMR has contributed in key ways to structure production by the PSI, and new methods have been developed which are impacting the broader protein NMR community.

  19. 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.)

  20. Quantitative evaluation of experimental NMR restraints.

    NARCIS (Netherlands)

    Nabuurs, S.B.; Spronk, C.A.E.M.; Krieger, E.; Maassen, Hans; Vriend, G.; Vuister, G.W.

    2003-01-01

    Nuclear Overhauser effect (NOE) data are an indispensable source of structural information in biomolecular structure determination by NMR spectroscopy. The number and type of experimental restraints used in the structure calculation and the RMS deviation of the restraints are usually reported. We

  1. Quantification of complex mixtures by NMR

    NARCIS (Netherlands)

    Duynhoven, van J.P.M.; Velzen, van E.; Jacobs, D.M.

    2013-01-01

    NMR has firmly established itself as an analytical tool that can quantify analyte concentrations in complex mixtures in a rapid, cost-effective, accurate and precise manner. Here, the technological advances with respect to instrumentation, sample preparation, data acquisition and data processing

  2. 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...

  3. Structures of Biomolecules by NMR Spectroscopy

    Indian Academy of Sciences (India)

    IAS Admin

    GENERAL | ARTICLE integral part of NMR-based structural biology research. A num- ber of computational tools are being developed which utilize such information from BMRB and PDB at various stages of the structure determination process. 2. An Overview of the Structure Determination Process. A flowchart of the different ...

  4. 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.

  5. 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.

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

    African Journals Online (AJOL)

    NICO

    2012-01-24

    Jan 24, 2012 ... research in this field, the NMR assignments of five PCU deriva- tives (1–5) ... macology.4,11 We have recently reported a family of PCU lactam .... These assignments are presented in Table 2. RESEARCH ARTICLE. R. Karpoormath, O.K. Onajole, T. Naicker, T. Govender, G.E.M. Maguire and H.G. Kruger.

  7. Hydrate Shell Growth Measured Using NMR.

    Science.gov (United States)

    Haber, Agnes; Akhfash, Masoumeh; Loh, Charles K; Aman, Zachary M; Fridjonsson, Einar O; May, Eric F; Johns, Michael L

    2015-08-18

    Benchtop nuclear magnetic resonance (NMR) pulsed field gradient (PFG) and relaxation measurements were used to monitor the clathrate hydrate shell growth occurring in water droplets dispersed in a continuous cyclopentane phase. These techniques allowed the growth of hydrate inside the opaque exterior shell to be monitored and, hence, information about the evolution of the shell's morphology to be deduced. NMR relaxation measurements were primarily used to monitor the hydrate shell growth kinetics, while PFG NMR diffusion experiments were used to determine the nominal droplet size distribution (DSD) of the unconverted water inside the shell core. A comparison of mean droplet sizes obtained directly via PFG NMR and independently deduced from relaxation measurements showed that the assumption of the shell model-a perfect spherical core of unconverted water-for these hydrate droplet systems is correct, but only after approximately 24 h of shell growth. Initially, hydrate growth is faster and heat-transfer-limited, leading to porous shells with surface areas larger than that of spheres with equivalent volumes. Subsequently, the hydrate growth rate becomes mass-transfer-limited, and the shells become thicker, spherical, and less porous.

  8. Advanced Laboratory NMR Spectrometer with Applications.

    Science.gov (United States)

    Biscegli, Clovis; And Others

    1982-01-01

    A description is given of an inexpensive nuclear magnetic resonance (NMR) spectrometer suitable for use in advanced laboratory courses. Applications to the nondestructive analysis of the oil content in corn seeds and in monitoring the crystallization of polymers are presented. (SK)

  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. 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

  11. 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

  12. Theoretical molecular structure, vibrational frequencies and NMR ...

    African Journals Online (AJOL)

    Theoretical results have been successfully compared with available experimental data in the literature. Regarding the calculations, 2mpe-4bb prefers enol-imine form and DFT method is superior to HF approach except for predicting bond lengths. KEY WORDS: Schiff bases, Normal mode frequencies, HF, DFT, NMR. Bull.

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

    Energy Technology Data Exchange (ETDEWEB)

    Bingol, Ahmet K.

    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.

  14. Mapping monoclonal antibody structure by 2D 13C NMR at natural abundance.

    Science.gov (United States)

    Arbogast, Luke W; Brinson, Robert G; Marino, John P

    2015-04-07

    Monoclonal antibodies (mAbs) represent an important and rapidly growing class of biotherapeutics. Correct folding of a mAb is critical for drug efficacy, while misfolding can impact safety by eliciting unwanted immune or other off-target responses. Robust methods are therefore needed for the precise measurement of mAb structure for drug quality assessment and comparability. To date, the perception in the field has been that NMR could not be applied practically to mAbs due to the size (∼150 kDa) and complexity of these molecules, as well as the insensitivity of the method. The feasibility of applying NMR methods to stable isotope-labeled, protease-cleaved, mAb domains (Fab and Fc) has been demonstrated from both E. coli and Chinese hamster ovaries (CHO) cell expression platforms; however, isotopic labeling is not typically available when analyzing drug products. Here, we address the issue of feasibility of NMR-based mapping of mAb structure by demonstrating for the first time the application of a 2D (13)C NMR methyl fingerprint method for structural mapping of an intact mAb at natural isotopic abundance. Further, we show that 2D (13)C NMR spectra of protease-cleaved Fc and Fab fragments can provide accurate reporters on the domain structures that can be mapped directly to the intact mAb. Through combined use of rapid acquisition and nonuniform sampling techniques, we show that these Fab and Fc fingerprint spectra can be rapidly acquired in as short as approximately 30 min.

  15. 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 and i...

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

    OpenAIRE

    James A. Ohlson

    2009-01-01

    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 li...

  17. 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

  18. Solid-state NMR studies of supercapacitors.

    Science.gov (United States)

    Griffin, John M; Forse, Alexander C; Grey, Clare P

    2016-01-01

    Electrochemical double-layer capacitors, or 'supercapacitors' are attracting increasing attention as high-power energy storage devices for a wide range of technological applications. These devices store charge through electrostatic interactions between liquid electrolyte ions and the surfaces of porous carbon electrodes. However, many aspects of the fundamental mechanism of supercapacitance are still not well understood, and there is a lack of experimental techniques which are capable of studying working devices. Recently, solid-state NMR has emerged as a powerful tool for studying the local environments and behaviour of electrolyte ions in supercapacitor electrodes. In this Trends article, we review these recent developments and applications. We first discuss the basic principles underlying the mechanism of supercapacitance, as well as the key NMR observables that are relevant to the study of supercapacitor electrodes. We then review some practical aspects of the study of working devices using ex situ and in situ methodologies and explain the key advances that these techniques have allowed on the study of supercapacitor charging mechanisms. NMR experiments have revealed that the pores of the carbon electrodes contain a significant number of electrolyte ions in the absence of any charging potential. This has important implications for the molecular mechanisms of supercapacitance, as charge can be stored by different ion adsorption/desorption processes. Crucially, we show how in situ NMR experiments can be used to quantitatively study and characterise the charging mechanism, with the experiments providing the most detailed picture of charge storage to date, offering the opportunity to design enhanced devices. Finally, an outlook for future directions for solid-state NMR in supercapacitor research is offered. Copyright © 2016 Elsevier Inc. All rights reserved.

  19. Structural investigations on betacyanin pigments by LC NMR and 2D NMR spectroscopy.

    Science.gov (United States)

    Stintzing, Florian C; Conrad, Jürgen; Klaiber, Iris; Beifuss, Uwe; Carle, Reinhold

    2004-02-01

    Four betacyanin pigments were analysed by LC NMR and subjected to extensive NMR characterisation after isolation. Previously, low pH values were applied for NMR investigations of betalains resulting in rapid degradation of the purified substances thus preventing extensive NMR studies. Consequently, up to now only one single (13)C NMR spectrum of a betalain pigment, namely that of neobetanin (=14,15-dehydrobetanin), was available. Because of its sufficient stability under highly acidic conditions otherwise detrimental for betacyanins, this pigment remained an exemption. Since betalains are most stable in the pH range of 5-7, a new solvent system has been developed allowing improved data acquisition through improved pigment stability at near neutral pH. Thus, not only (1)H, but for the first time also partial (13)C data of betanin, isobetanin, phyllocactin and hylocerenin isolated from red-purple pitaya [Hylocereus polyrhizus (Weber) Britton & Rose, Cactaceae] could be indirectly obtained by gHSQC- and gHMQC-NMR experiments.

  20. OPENCORE NMR: open-source core modules for implementing an integrated FPGA-based NMR spectrometer.

    Science.gov (United States)

    Takeda, Kazuyuki

    2008-06-01

    A tool kit for implementing an integrated FPGA-based NMR spectrometer [K. Takeda, A highly integrated FPGA-based nuclear magnetic resonance spectrometer, Rev. Sci. Instrum. 78 (2007) 033103], referred to as the OPENCORE NMR spectrometer, is open to public. The system is composed of an FPGA chip and several peripheral boards for USB communication, direct-digital synthesis (DDS), RF transmission, signal acquisition, etc. Inside the FPGA chip have been implemented a number of digital modules including three pulse programmers, the digital part of DDS, a digital quadrature demodulator, dual digital low-pass filters, and a PC interface. These FPGA core modules are written in VHDL, and their source codes are available on our website. This work aims at providing sufficient information with which one can, given some facility in circuit board manufacturing, reproduce the OPENCORE NMR spectrometer presented here. Also, the users are encouraged to modify the design of spectrometer according to their own specific needs. A home-built NMR spectrometer can serve complementary roles to a sophisticated commercial spectrometer, should one comes across such new ideas that require heavy modification to hardware inside the spectrometer. This work can lower the barrier of building a handmade NMR spectrometer in the laboratory, and promote novel and exciting NMR experiments.

  1. Modern analytics for synthetically derived complex drug substances: NMR, AFFF-MALS, and MS tests for glatiramer acetate.

    Science.gov (United States)

    Rogstad, Sarah; Pang, Eric; Sommers, Cynthia; Hu, Meng; Jiang, Xiaohui; Keire, David A; Boyne, Michael T

    2015-11-01

    Glatiramer acetate (GA) is a mixture of synthetic copolymers consisting of four amino acids (glutamic acid, lysine, alanine, and tyrosine) with a labeled molecular weight range of 5000 to 9000 Da. GA is marketed as Copaxone™ by Teva for the treatment of multiple sclerosis. Here, the agency has evaluated the structure and composition of GA and a commercially available comparator, Copolymer-1. Modern analytical technologies which can characterize these complex mixtures are desirable for analysis of their comparability and structural "sameness." In the studies herein, a molecular fingerprinting approach is taken using mass-accurate mass spectrometry (MS) analysis, nuclear magnetic resonance (NMR) (1D-(1)H-NMR, 1D-(13)C-NMR, and 2D NMR), and asymmetric field flow fractionation (AFFF) coupled with multi-angle light scattering (MALS) for an in-depth characterization of three lots of the marketplace drug and a formulated sample of the comparator. Statistical analyses were applied to the MS and AFFF-MALS data to assess these methods' ability to detect analytical differences in the mixtures. The combination of multiple orthogonal measurements by liquid chromatography coupled with MS (LC-MS), AFFF-MALS, and NMR on the same sample set was found to be fit for the intended purpose of distinguishing analytical differences between these complex mixtures of peptide chains.

  2. 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...

  3. 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.

  4. 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.

  5. Transformations in occluded light fraction organic matter in a clayey oxisol: evidence from 13C-CPMAS-NMR and delta13C Signature Transformações na fração leve oclusa da matéria orgânica em um Latossolo argiloso: evidência a partir do 13C-RMN-PCAMR e abundância natural de 13C

    Directory of Open Access Journals (Sweden)

    R. Roscoe

    2004-10-01

    Full Text Available We hypothesised that, during occlusion inside granular aggregates of oxide-rich soils, the light fraction organic matter would undergo a strong process of decomposition, either due to the slow process of aggregate formation and stabilisation or due to digestion in the macro- and meso-fauna guts. This process would favour the accumulation of recalcitrant materials inside aggregates. The aim of this study was to compare the dynamics and the chemical composition of free and occluded light fraction organic matter in a natural cerrado vegetation (woodland savannah and a nearby pasture (Brachiaria spp. to elucidate the transformations during occlusion of light fraction in aggregates of a clayey Oxisol. Nuclear Magnetic Resonance of the 13C, with Cross Polarisation and Magic Angle Spinning (13C-CPMAS-NMR, and 13C/12C isotopic ratio were combined to study organic matter composition and changes in carbon dynamics, respectively. The occluded light fraction had a slower turnover than the free light fraction and the heavy fraction. Organic matter in the occluded fraction also showed a higher degree of decomposition. The results confirm that processes of soil organic matter occlusion in the typical "very fine strong granular" structure of the studied oxide-rich soil led to an intense transformation, selectively preserving stable organic matter. The small amount of organic material stored as occluded light faction, as well as its stability, suggests that this is not an important or manageable sink for sequestration of atmospheric CO2.O presente estudo tomou, como referência, a hipótese de que, durante a oclusão dentro de agregados granulares de solos ricos em óxidos, a fração leve da matéria orgânica do solo passa por um intenso processo de decomposição, decorrente do lento processo de formação desses agregados ou da digestão no trato digestivo da meso e macrofauna. O objetivo deste trabalho foi comparar a dinâmica e a composição química das

  6. 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.

  7. 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

  8. 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

  9. {beta}-nmr of Palladium foil

    Energy Technology Data Exchange (ETDEWEB)

    Parolin, T.J. [Department of Chemistry, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada); Salman, Z. [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada); Chakhalian, J. [Max-Plank Institute for Solid State Research, D-70569 Stuttgart (Germany); Wang, D. [Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada); Keeler, T.A. [Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada); Hossain, Md. [Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada); Kiefl, R.F. [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada); Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada); Canadian Institute for Advanced Research (Canada); Chow, K.H. [Department of Physics, University of Alberta, Edmonton, AB, T6G 2J1 (Canada); Morris, G.D. [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada); Miller, R.I. [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada); MacFarlane, W.A. [Department of Chemistry, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada)]. E-mail: wam@chem.ubc.ca

    2006-03-31

    Beta-detected NMR ({beta}-nmr) of low-energy implanted {sup 8}Li{sup +} was studied in metallic palladium. The resonance was found to have a large negative shift with respect to the reference signal in the cubic insulator MgO. This shift exhibited significant temperature dependence on cooling below room temperature, approximately proportionate to the temperature-dependent spin susceptibility of pure Pd. Thus it is tentatively attributed to a Knight shift (K) caused by a large negative hyperfine coupling; a phenomenon common in transition metal ions, but not in alkalis. However, the spin-lattice relaxation of {sup 8}Li is much slower than expected from the Korringa law for such a large K. We compare results from samples of very different thicknesses: 12.5{mu}m foil and a 100nm thin film.

  10. 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.)

  11. NMR Fingerprints of Eucommia ulmoides Oliver

    Directory of Open Access Journals (Sweden)

    JIANG Yang-ming

    2017-12-01

    Full Text Available The 1H NMR fingerprint of Eucommia ulmoides acquired with a CPMG pulse sequence was analyzed with the complete reduction to amplitude-frequency table (CRAFT approach. The signals of target compounds were extracted without chemical separation and purification. Quantitative analysis showed that the average concentration of pinoresinol glucoside (PDG in Eucommia ulmoides got from Guiyang medical plant garden was 0.275 6% with a relative standard deviation (RSD of 1.69%. The results were consistent with those obtained by high performance liquid chromatography (average content of 0.269 6% and RSD of 0.65%. NMR fingerprint and multivariate statistical analysis also revealed that there existed significant differences between Hunan and Guizhou Eucommia ulmoides Oliver.

  12. 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.

  13. Quantitative calibration of radiofrequency NMR Stark effects.

    Science.gov (United States)

    Tarasek, Matthew R; Kempf, James G

    2011-10-01

    Nuclear magnetic resonance (NMR) Stark responses can occur in quadrupolar nuclei for an electric field oscillating at twice the usual NMR frequency (2ω(0)). Calibration of responses to an applied E field is needed to establish nuclear spins as probes of native E fields within material and molecular systems. We present an improved approach and apparatus for accurate measurement of quadrupolar Stark effects. Updated values of C(14) (the response parameter in cubic crystals) were obtained for both (69)Ga and (75)As in GaAs. Keys to improvement include a modified implementation of voltage dividers to assess the 2ω(0) amplitude, |E|, and the stabilization of divider response by reduction of stray couplings in 2ω(0) circuitry. Finally, accuracy was enhanced by filtering sets of |E| through a linear response function that we established for the radiofrequency amplifier. Our approach is verified by two types of spectral results. Steady-state 2ω(0) excitation to presaturate NMR spectra yielded C(14) = (2.59 ± 0.06) × 10(12) m(-1) for (69)Ga at room-temperature and 14.1 T. For (75)As, we obtained (3.1 ± 0.1) × 10(12) m(-1). Both values reconcile with earlier results from 77 K and below 1 T, whereas current experiments are at room temperature and 14.1 T. Finally, we present results where few-microsecond pulses of the 2ω(0) field induced small (tens of Hz) changes in high-resolution NMR line shapes. There too, spectra collected vs |E| agree with the model for response, further establishing the validity of our protocols to specify |E|.

  14. 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

  15. Nested Surface Coils for Multinuclear NMR

    OpenAIRE

    Magill, Arthur; Gruetter, Rolf

    2011-01-01

    This article introduces the design of surface coils for multinuclear applications. The relative sensitivities of several NMR-visible nuclei of biological interest are considered, and the motivations to operate an RF coil at multiple frequencies, both sequentially and simultaneously, are reviewed. The design of nested surface coils is then developed. Magnetic fields generated by planar loop and butterfly coils are first introduced. The benefits of quadrature design are briefly considered, and ...

  16. 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)

  17. 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.

  18. 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.

  19. observed by high pressure NMR and NQR

    Indian Academy of Sciences (India)

    Department of Material Science, Himeji Institute of Technology, Kamigori,. 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 ...

  20. NMR methodologies for studying mitochondrial bioenergetics.

    Science.gov (United States)

    Alves, Tiago C; Jarak, Ivana; Carvalho, Rui A

    2012-01-01

    Nuclear magnetic resonance (NMR) spectroscopy is a technique with an increasing importance in the study of metabolic diseases. Its initial important role in the determination of chemical structures (1, 2) has been considerably overcome by its potential for the in vivo study of metabolism (3-5). The main characteristic that makes this technique so attractive is its noninvasiveness. Only nuclei capable of transitioning between energy states, in the presence of an intense and constant magnetic field, are studied. This includes abundant nuclei such as proton ((1)H) and phosphorous ((31)P), as well as stable isotopes such as deuterium ((2)H) and carbon 13 ((13)C). This allows a wide range of applications that vary from the determination of water distribution in tissues (as obtained in a magnetic resonance imaging scan) to the calculation of metabolic fluxes under ex vivo and in vivo conditions without the need to use radioactive tracers or tissue biopsies (as in a magnetic resonance spectroscopy (MRS) scan). In this chapter, some technical aspects of the methodology of an NMR/MRS experiment as well as how it can be used to study mitochondrial bioenergetics are overviewed. Advantages and disadvantages of in vivo MRS versus high-resolution NMR using proton high rotation magic angle spinning (HRMAS) of tissue biopsies and tissue extracts are also discussed.

  1. 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...

  2. 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)

  3. Multispectral dual isotope and NMR image analysis

    Energy Technology Data Exchange (ETDEWEB)

    Vannier, M.W.; Beihn, R.M.; Butterfield, R.L.; De Land, F.H.

    1985-05-01

    Dual isotope scintigraphy and nuclear magnetic resonance imaging produce image data that is intrinsically multispectral. That is multiple images of the same anatomic region are generated with different gray scale distribution and morphologic content that is largely redundant. Image processing technology, originally developed by NASA for satellite imaging, is available for multispectral analysis. These methods have been applied to provide tissue characterization. Tissue specific information encoded in the grapy scale data from dual isotope and NMR studies may be extracted using multispectral pattern recognition methods. The authors used table lookup minimum distance, maximum likelihood and cluster analysis techniques with data sets from Ga-67 / Tc-99m, 1-131 labeled antibodies / Tc-99m, Tc-99m perfusion / Xe-133 ventilation, and NMR studies. The results show; tissue characteristic signatures exist in dual isotope and NMR imaging, and these spectral signatures are identifiable using multispectral image analysis and provide tissue classification maps with scatter diagrams that facilitate interpretation and assist in elucidating subtle changes.

  4. Protein NMR structures refined without NOE data.

    Science.gov (United States)

    Ryu, Hyojung; Kim, Tae-Rae; Ahn, SeonJoo; Ji, Sunyoung; Lee, Jinhyuk

    2014-01-01

    The refinement of low-quality structures is an important challenge in protein structure prediction. Many studies have been conducted on protein structure refinement; the refinement of structures derived from NMR spectroscopy has been especially intensively studied. In this study, we generated flat-bottom distance potential instead of NOE data because NOE data have ambiguity and uncertainty. The potential was derived from distance information from given structures and prevented structural dislocation during the refinement process. A simulated annealing protocol was used to minimize the potential energy of the structure. The protocol was tested on 134 NMR structures in the Protein Data Bank (PDB) that also have X-ray structures. Among them, 50 structures were used as a training set to find the optimal "width" parameter in the flat-bottom distance potential functions. In the validation set (the other 84 structures), most of the 12 quality assessment scores of the refined structures were significantly improved (total score increased from 1.215 to 2.044). Moreover, the secondary structure similarity of the refined structure was improved over that of the original structure. Finally, we demonstrate that the combination of two energy potentials, statistical torsion angle potential (STAP) and the flat-bottom distance potential, can drive the refinement of NMR structures.

  5. 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.

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

    International Nuclear Information System (INIS)

    Huang, Yuanpeng Janet; Mao, Binchen; Xu, Fei; Montelione, Gaetano T.

    2015-01-01

    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 15 N– 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

  7. 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.

  8. Mesh size analysis of cellulose nanofibril hydrogels using solute exclusion and PFG-NMR spectroscopy.

    Science.gov (United States)

    Jowkarderis, Leila; van de Ven, Theo G M

    2015-12-21

    The pore structure of TEMPO-mediated oxidized CNF hydrogels, chemically cross-linked with water-soluble diamines, is studied. A solute exclusion method and pulsed-field-gradient NMR are used to estimate the mesh size distribution in the gel network in its hydrated state. Dextran fractions with the nominal molecular weights in the range of 10-2000 kDa are used as probes. The results show a nonuniform network structure, consisting of a group of large openings that contain ∼50% of water, and regions with a more compact structure and smaller mesh units that restrict the diffusivity of the dextran molecules. A biexponential model is proposed for the NMR echo amplitude decay due to the probe diffusion into the gel network. A typical single exponential model does not fit the experimental data when the probe molecular size is comparable to the network mesh size. The results obtained with NMR, using the proposed biexponential model, are in very good agreement with those determined with solute exclusion. Precise mesh size estimation with solute exclusion using pore models is subject to restrictions, and vary with the assumed pore geometry. The average mesh size obtained using a spherical pore model, ∼35 nm, in the compact regions of the hydrogel, is in good agreement with the theoretical value in a network of rodlike particles. Neglecting the wall effects leads to underestimation of the mesh size with both techniques.

  9. Portable microcoil NMR detection coupled to capillary electrophoresis.

    Science.gov (United States)

    Diekmann, Joana; Adams, Kristl L; Klunder, Gregory L; Evans, Lee; Steele, Paul; Vogt, Carla; Herberg, Julie L

    2011-02-15

    High-efficiency separation techniques, such as capillary electrophoresis (CE), coupled to a nondestructive nuclear magnetic resonance (NMR) spectrometer offer the ability to separate, chemically identify, and provide structural information on analytes in small sample volumes. Previous CE-NMR coupled systems utilized laboratory-scale NMR magnets and spectrometers, which require very long separation capillaries. New technological developments in electronics have reduced the size of the NMR system, and small 1-2 T permanent magnets provide the possibilities of a truly portable NMR. The microcoils used in portable and laboratory-scale NMR may offer the advantage of improved mass sensitivity because the limit of detection (LOD) is proportional to the coil diameter. In this work, CE is coupled with a portable, briefcase-sized NMR system that incorporates a microcoil probe and a 1.8 T permanent magnet to measure (19)F NMR spectra. Separations of fluorinated molecules are demonstrated with stopped- and continuous-flow NMR detection. The results demonstrate that coupling CE to a portable NMR instrument is feasible and can provide a low-cost method to obtain structural information on microliter samples. An LOD of 31.8 nmol for perfluorotributylamine with a resolution of 4 ppm has been achieved with this system.

  10. 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.

  11. 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.

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

    Science.gov (United States)

    Liu, Yang; Liu, Zhaoxia; Yang, Huaxin

    2016-01-01

    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. PMID:27688925

  13. Direct Comparison of (19)F qNMR and (1)H qNMR by Characterizing Atorvastatin Calcium Content.

    Science.gov (United States)

    Liu, Yang; Liu, Zhaoxia; Yang, Huaxin; He, Lan

    2016-01-01

    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 ((1)H qNMR) and only a few fluorine qNMR ((19)F qNMR) were reported. No research has been conducted to directly compare the advantage and disadvantage between these two methods. In the present study, both (19)F and (1)H 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 (19)F qNMR has similar precision and sensitivity to (1)H qNMR. Both methods generate similar results compared to mass balance method. Major advantage from (19)F qNMR is that the analyte signal is with less or no interference from impurities. (19)F qNMR is an excellent approach to quantify fluorine-containing analytes.

  14. 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...

  15. Rovibrational and temperature effects in theoretical studies of NMR parameters

    DEFF Research Database (Denmark)

    Faber, Rasmus; Kaminsky, Jakub; Sauer, Stephan P. A.

    2016-01-01

    The demand for high precision calculations of NMR shieldings (or their related values, chemical shifts δ) and spin-spin coupling constants facilitating and supporting detailed interpretations of NMR spectra increases hand in hand with the development of computational techniques and hardware...... resources. Highly sophisticated calculations including even relativistic effects are nowadays possible for these properties. However, NMR parameters depend not only on molecular structure and environment but also on molecular flexibility and temperature and the apparent success of theoretical predictions...

  16. Xenon NMR with spectroscopic, spatial, and temporal resolution

    OpenAIRE

    Münnemann, Kerstin

    2006-01-01

    129Xe NMR has found many applications in material sciences and medicine because of two useful properties of Xenon atoms for NMR: the sensitivity to their environment due to their highly polarizable electron cloud, which results in a wide range of chemical shifts, and the ability of being hyperpolarized, which overcomes the problem of the low signal-to-noise ratio of thermally polarized Xenon. In this work a variety of different experiments were performed that combine NMR measurements with spe...

  17. 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.

  18. Monitoring carbonate dissolution using spatially resolved under-sampled NMR propagators and MRI

    Science.gov (United States)

    Sederman, A. J.; Colbourne, A.; Mantle, M. D.; Gladden, L. F.; Oliveira, R.; Bijeljic, B.; Blunt, M. J.

    2017-12-01

    The dissolution of a porous rock matrix by an acidic flow causes a change in the pore structure and consequently the pattern of fluid flow and rock permeability. This process is relevant to many areas of practical relevance such as enhanced oil recovery, water contaminant migration and sequestration of supercritical CO2. The most important governing factors for the type of change in the pore space are related by the Péclet (Pe) and Damköhler (Da) dimensionless numbers; these compare the transport properties of the fluid in the porous medium with the reactive properties of the solid matrix and the incident fluid respectively. Variation in Pe and Da can cause very different evolution regimes of the pore space and flow can occur, ranging from a uniform dissolution through different "wormholing" regimes (shown on the left hand side of figure 1) to face dissolution. NMR has a unique capability of measuring both the flow and structural changes during such dissolution whilst the characteristics of flow in the highly heterogeneous matrix that is formed can be predicted by the CTRW modelling approach. Here, NMR measurements of displacement probability distributions, or propagators, have been used to monitor the evolution of fluid flow during a reactive dissolution rock core floods. Developments in the NMR method by undersampling the acquisition data enable spatially resolved measurements of the propagators to be done at sufficient displacement resolution and in a timescale that is short enough to capture the changes in structure and flow. The highly under-sampled (4%) data, which typically reduces the acquisition time from 2 hours to 6 minutes, has been shown to produce equivalent propagator results to the fully sampled experiment. Combining these propagator measurements with quantitative and fast imaging techniques a full time-resolved picture of the dissolution reaction is built up. Experiments have been done for both Ketton and Estaillades carbonate rock cores, which

  19. Exploring catalyst passivation with NMR relaxation.

    Science.gov (United States)

    Robinson, Neil; Gladden, Lynn F; D'Agostino, Carmine

    2017-10-26

    NMR relaxation has recently emerged as a novel and non-invasive tool for probing the surface dynamics of adsorbate molecules within liquid-saturated mesoporous catalysts. The elucidation of such dynamics is of particular relevance to the study and development of solvated green catalytic processes, such as the production of chemicals and fuels from bio-resources. In this paper we develop and implement a protocol using high field 1 H NMR spin-lattice relaxation as a probe of the reorientational dynamics of liquids imbibed within mesoporous oxide materials. The observed relaxation of liquids within mesoporous materials is highly sensitive to the adsorbed surface layer, giving insight into tumbling behaviour of spin-bearing chemical environments at the pore surface. As a prototypical example of relevance to liquid-phase catalytic systems, we examine the mobility of liquid methanol within a range of common catalyst supports. In particular, through the calculation and comparison of a suitable interaction parameter, we assess and quantify changes to these surface dynamics upon replacing surface hydroxyl groups with hydrophobic alkyl chains. Our results indicate that the molecular tumbling of adsorbed methanol is enhanced upon surface passivation due to the suppression of surface-adsorbate hydrogen bonding interactions, and tends towards that of the unrestricted bulk liquid. A complex analysis in which we account for the influence of changing pore structure and surface chemistry upon passivation is discussed. The results presented highlight the use of NMR spin-lattice relaxation measurements as a non-invasive probe of molecular dynamics at surfaces of interest to liquid-phase heterogeneous catalysis.

  20. β-NMR of a thin Pt film

    Science.gov (United States)

    Fan, I.; Chow, K. H.; Parolin, T. J.; Egilmez, M.; Hossain, M. D.; Jung, J.; Keeler, T. A.; Kiefl, R. F.; Kreitzman, S. R.; Levy, C. D. P.; Ma, R.; Morris, G. D.; Pearson, M. R.; Saadaoui, H.; Salman, Z.; Smadella, M.; Song, Q.; Wang, D.; Xu, M.; MacFarlane, W. A.

    2009-04-01

    We report beta-detected NMR ( β-NMR) measurements on a 50 nm thick platinum (Pt) film grown on a magnesium oxide (MgO) substrate. The frequency of the β-NMR resonance in Pt was compared to the MgO reference frequency to estimate the Knight shift at various temperatures (100-300 K). The Knight shift was found to be negative and strongly temperature dependent. The implications are discussed and compared to other transition metals that have been studied via β-NMR previously.

  1. 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)

  2. beta-NMR of a thin Pt film

    Energy Technology Data Exchange (ETDEWEB)

    Fan, I., E-mail: ifan@phys.ualberta.c [Department of Physics, University of Alberta, Edmonton, T6G 2G7 (Canada); Chow, K.H. [Department of Physics, University of Alberta, Edmonton, T6G 2G7 (Canada); Parolin, T.J. [Department of Chemistry, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada); Egilmez, M. [Department of Physics, University of Alberta, Edmonton, T6G 2G7 (Canada); Hossain, M.D. [Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada); Jung, J. [Department of Physics, University of Alberta, Edmonton, T6G 2G7 (Canada); Keeler, T.A.; Kiefl, R.F. [Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada); Kreitzman, S.R.; Levy, C.D.P. [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada); Ma, R. [Department of Physics, University of Alberta, Edmonton, T6G 2G7 (Canada); Morris, G.D.; Pearson, M.R. [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada); Saadaoui, H. [Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada); Salman, Z. [Clarendon Laboratory, Department of Physics, Oxford University, Parks Road, Oxford OX1 3PU (United Kingdom); ISIS Facility, Rutherford-Appleton Laboratory, Chilton, Didcot, Oxon, UK OX11 0QX (United Kingdom); Smadella, M.; Song, Q.; Wang, D. [Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada); Xu, M. [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada); MacFarlane, W.A. [Department of Chemistry, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada)

    2009-04-15

    We report beta-detected NMR (beta-NMR) measurements on a 50 nm thick platinum (Pt) film grown on a magnesium oxide (MgO) substrate. The frequency of the beta-NMR resonance in Pt was compared to the MgO reference frequency to estimate the Knight shift at various temperatures (100-300 K). The Knight shift was found to be negative and strongly temperature dependent. The implications are discussed and compared to other transition metals that have been studied via beta-NMR previously.

  3. A NMR spectrometer for educational purposes

    International Nuclear Information System (INIS)

    Colnago, Luiz A.; Torre Neto, Andre

    1991-01-01

    A NMR spectrometer has been constructed for educational purposes, such as teaching of the technique basic principles and instrumentation. The spectrometer has been designed with a minimum number of components so that the students may have acquittance with both the spectrometer, through block diagrams, and the small numbers of existent components . The device was based on a 0.t Tesla magnet from the continuous wave spectrometer (E M 300 - Varian) existent at the Instituto Militar de Engenharia, and it is expected to facilitate the comprehension of the commercial spectrometers

  4. 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

  5. Dynamic NMR cardiac imaging in a piglet

    Energy Technology Data Exchange (ETDEWEB)

    Doyle, M.; Rzedzian, R.; Mansfield, P. (Nottingham Univ. (UK). Dept. of Physics); Coupland, R.E. (Nottingham Univ. (UK). Queen' s Medical Centre)

    1983-12-01

    NMR echo-planar imaging (EPI) has been used in a real-time mode to visualise the thorax of a live piglet. Moving pictures are available on an immediate image display system which demonstrates dynamic cardiac function. Frame rates vary from one per cardiac cycle in a prospective stroboscopic mode with immediate visual output to a maximum of 10 frames per second yielding up to six looks in one piglet heart cycle, but using a visual playback mode. A completely new system has been used to obtain these images, features of which include a probe assembly with 22 cm access and an AP400 array processor for real-time data processing.

  6. 31 P-NMR, 77 Se-NMR and mass spectral studies on some ...

    African Journals Online (AJOL)

    A series of aminophosphines were prepared by controlled condensation reaction between PCl3 or PhPCl2 and amines, and they were converted into the corresponding chalcogenides. 31P-NMR and mass spectral data were collected for characterization of these asymmetrically substituted phosphines, and in addition, ...

  7. 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...

  8. 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…

  9. 1H NMR spectra dataset and solid-state NMR data of cowpea (Vigna unguiculata)

    DEFF Research Database (Denmark)

    Alves Filho, Elenilson G.; Silva, Lorena M. A.; Teofilo, Elizita M.

    2017-01-01

    In this article the NMR data from chemical shifts, coupling constants, and structures of all the characterized compounds were provided, beyond a complementary PCA evaluation for the corresponding manuscript (E.G. Alves Filho, L.M.A. Silva, E.M. Teofilo, F.H. Larsen, E.S. de Brito, 2017) [3]. In a...

  10. 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

  11. Effects and mechanisms of acetyl-L-cysteine in rats with chronic mountain sickness with H1-NMR metabolomics methods.

    Science.gov (United States)

    Maimaitiyimin, Dilinuer; Aikemu, Ainiwaer; Kamilijiang, Mayila; Salamu, Adila; Zhang, Xiangyang

    2014-05-10

    We established a rat model of chronic mountain sickness using acetyl-L-cysteine. Then we studied the effects and mechanisms of acetyl-L-cysteine (Da) in rats with chronic mountain sickness using nuclear magnetic resonance (H1-NMR) metabolomics methods. Using NMR spectroscopy combined with pattern recognition and orthogonal partial least squares discriminant analysis, we analyzed the impact of Da on blood metabolism in rats with chronic mountain sickness by determining different metabolites and changes in metabolic network in the blood of rats with mountain sickness after the intragastric administration of different doses of Da suspension. Increased levels of amino acids (valine, tyrosine, 1-methyl-histidine, leucine, phenylalanine, and methionine) were detected in the blood of rats in the chronic mountain sickness group, yet significantly decreased levels were detected in control rats. At the same time, β-glucose and α-glucose levels were markedly elevated in the blood of rats in the model group but decreased in the chronic mountain sickness group, which indicated a statistically significant difference compared with the chronic altitude sickness model group (Pmountain sickness. Da may act on the disturbed glucose metabolism and amino acid metabolism in rats triggered by chronic mountain sickness, resulting in the treatment and prevention of this disease.

  12. Method development in quantitative NMR towards metrologically traceable organic certified reference materials used as 31P qNMR standards

    OpenAIRE

    Weber, Michael; Hellriegel, Christine; Rueck, Alexander; Wuethrich, Juerg; Jenks, Peter; Obkircher, Markus

    2014-01-01

    Quantitative nuclear magnetic resonance (qNMR) spectroscopy is employed by an increasing number of analytical and industrial laboratories for the assignment of content and quantitative determination of impurities. Within the last few years, it was demonstrated that 1H qNMR can be performed with high accuracy leading to measurement uncertainties below 1?% relative. It was even demonstrated that the combination of 1H qNMR with metrological weighing can lead to measurement uncertainties below 0....

  13. New generation NMR bioreactor coupled with high-resolution NMR spectroscopy leads to novel discoveries in Moorella thermoaceticum metabolic profiles

    Energy Technology Data Exchange (ETDEWEB)

    Xue, Junfeng; Isern, Nancy G.; Ewing, R James; Liyu, Andrey V.; Sears, Jesse A.; Knapp, Harlan; Iversen, Jens; Sisk, Daniel R.; Ahring, Birgitte K.; Majors, Paul D.

    2014-06-20

    An in-situ nuclear magnetic resonance (NMR) bioreactor was developed and employed to monitor microbial metabolism under batch-growth conditions in real time. We selected Moorella thermoacetica ATCC 49707 as a test case. M. thermoacetica (formerly Clostridium thermoaceticum) is a strictly anaerobic, thermophilic, acetogenic, gram-positive bacterium with potential for industrial production of chemicals. The metabolic profiles of M. thermoacetica were characterized during growth in batch mode on xylose (a component of lignocellulosic biomass) using the new generation NMR bioreactor in combination with high-resolution, high sensitivity NMR (HR-NMR) spectroscopy. In-situ NMR measurements were performed using water-suppressed H-1 NMR spectroscopy at an NMR frequency of 500 MHz, and aliquots of the bioreactor contents were taken for 600 MHz HR-NMR spectroscopy at specific intervals to confirm metabolite identifications and expand metabolite coverage. M. thermoacetica demonstrated the metabolic potential to produce formate, ethanol and methanol from xylose, in addition to its known capability of producing acetic acid. Real-time monitoring of bioreactor conditions showed a temporary pH decrease, with a concomitant increase in formic acid during exponential growth. Fermentation experiments performed outside of the magnet showed that the strong magnetic field employed for NMR detection did not significantly affect cell metabolism. Use of the in-situ NMR bioreactor facilitated monitoring of the fermentation process in real time, enabling identification of intermediate and end-point metabolites and their correlation with pH and biomass produced during culture growth. Real-time monitoring of culture metabolism using the NMR bioreactor in combination with the HR-NMR spectroscopy will allow optimization of the metabolism of microorganisms producing valuable bioproducts.

  14. Characterizing carbohydrate-protein interactions by NMR

    Science.gov (United States)

    Bewley, Carole A.; Shahzad-ul-Hussan, Syed

    2013-01-01

    Interactions between proteins and soluble carbohydrates and/or surface displayed glycans are central to countless recognition, attachment and signaling events in biology. The physical chemical features associated with these binding events vary considerably, depending on the biological system of interest. For example, carbohydrate-protein interactions can be stoichiometric or multivalent, the protein receptors can be monomeric or oligomeric, and the specificity of recognition can be highly stringent or rather promiscuous. Equilibrium dissociation constants for carbohydrate binding are known to vary from micromolar to millimolar, with weak interactions being far more prevalent; and individual carbohydrate binding sites can be truly symmetrical or merely homologous, and hence, the affinities of individual sites within a single protein can vary, as can the order of binding. Several factors, including the weak affinities with which glycans bind their protein receptors, the dynamic nature of the glycans themselves, and the non-equivalent interactions among oligomeric carbohydrate receptors, have made NMR an especially powerful tool for studying and defining carbohydrate-protein interactions. Here we describe those NMR approaches that have proven to be the most robust in characterizing these systems, and explain what type of information can (or cannot) be obtained from each. Our goal is to provide to the reader the information necessary for selecting the correct experiment or sets of experiments to characterize their carbohydrate-protein interaction of interest. PMID:23784792

  15. NMR study of strongly correlated electron systems

    Science.gov (United States)

    Kitaoka, Y.; Tou, H.; Zheng, G.-q.; Ishida, K.; Asayama, K.; Kobayashi, T. C.; Kohda, A.; Takeshita, N.; Amaya, K.; Onuki, Y.; Geibel, G.; Schank, C.; Steglich, F.

    1995-02-01

    Various types of ground states in strongly correlated electron systems have been systematically investigated by means of NMR/NQR at low temperatures under high magnetic field and pressure. We focus on two well-known heavy-electron families, CeCu 2X 2 (X = Si and Ge) (Ce(122)) and UM 2Al 3 (M = Ni and Pd) (U(123)). The Cu NQR experiments on CeCu 2X 2 under high pressure indicate that the physical property of CeCu 2Ge 2 at high pressure, i.e. above the transition at 7.6 GPa from antiferromagnetic (AF) to superconductivity, are clearly related to tha CeCu 2Si 2 at ambient pressure. In addition to the H-T phase diagram established below 7 T, NMR and specific heat experiments on polycrystal CeCu 2.05Si 2 have revealed the presence of a new phase above 7 T. In a high-quality polycrystal of UPd 2Al 3 with a record high- Tc of 2 K at ambient pressure and the narrowest Al NQR line width, the nuclear-spin lattice relaxation rate, 27(1/ T1) measured in zero field has been found to obey the T3 law down to 0.13 K, giving strong evidence that the energy gap vanishes along lines on the Fermi surface. Thus it seems that all heavy-electron superconductors exhibit lines of zero gap, regardless of their different magnetic properties.

  16. 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.

  17. Evaluation of personal dosimetry in abdominal aorta endo prosthesis procedures; Avaliacao da dosimetria pessoal em procedimentos de endoproteses de aorta abdominal

    Energy Technology Data Exchange (ETDEWEB)

    Bacchim Neto, Fernando A.; Alves, Allan F.F.; Freitas, Carlos C.M. de; Pina, Diana R. [Universidade Estadual Paulista Julio de Mesquita Filho (FMB/UNESP), Botucatu, SP (Brazil). Faculdade de Medicina

    2016-07-01

    The objective of this paper is to evaluate the currently dosimetry technique employed in the medical staff during interventional radiology procedures. Thermoluminescent dosimeters were positioned in different regions of the primary interventionist during procedures of stent graft in abdominal aortic aneurysms. The equivalent dose rate profile shows a tendency of difference between dose rate found in the chest in relation to the abdomen, hands and feet. Statistically, dose rates found in the hands differ from those found in the chest with p=0.05. These results suggest that only a dosimeter placed on the chest does not describe faithfully the radiation doses to which these professionals are occupationally exposed. (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. 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)

  20. Development of a methodology for automated assessment of the quality of digitized images in mammography; Desenvolvimento de metodologia para avaliacao automatizada da qualidade de imagens digitalizadas em mamografia

    Energy Technology Data Exchange (ETDEWEB)

    Santana, Priscila do Carmo

    2010-07-01

    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. The purpose of this study is to develop a computational methodology to automate the process of assessing the quality of mammography images through techniques of digital imaging processing (PDI), using an existing image processing environment (ImageJ). With the application of PDI techniques was possible to extract geometric and radiometric characteristics of the images evaluated. The evaluated parameters include spatial resolution, high-contrast detail, low contrast threshold, linear detail of low contrast, tumor masses, contrast ratio and background optical density. The results obtained by this method were compared with the results presented in the visual evaluations performed by the Health Surveillance of Minas Gerais. Through this comparison was possible to demonstrate that the automated methodology is presented as a promising alternative for the reduction or elimination of existing subjectivity in the visual assessment methodology currently in use. (author)

  1. 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)

  2. Evaluation of occupational dose from the special procedures guided by fluoroscopy: cardiac catheterism; Avaliacao da dose ocupacional oriunda dos procedimentos especiais guiados por fluoroscopia: cateterismo cardiaco

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Amanda Juliene da

    2011-07-01

    The purpose of this study was to evaluate the dose received by health professionals in the hemodynamic sector of a university hospital in Sao Paulo city. A self-applied questionnaire was used to delineate the profile of health professionals, taking into account sociodemographic variables and variables related to the work with ionizing radiation. The assessment of occupational doses was performed by consulting of the individual dose records of the institution database from 2000 to 2009. A total of 240 records was evaluated, corresponding to 38 active professionals (2009), divided in different professional category: physician, nurses, radiologic technologists and nursing assistants. The annual doses were compared with the limits established by national regulatory authorities. Based on the effective doses received and recorded during the studied period, experimental measures were performed with TL dosimeters in five physicians to evaluate the equivalent dose, in the left hand, during hemodynamic procedures. In addition, the radioprotection measures adopted by health professionals were verified. This study allowed delineating the profile of medical staff that integrates the hemodynamic service as well as knowing the distribution of their doses in relation to limits over the years. (author)

  3. 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)

  4. 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)

  5. 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.

  6. 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)

  7. 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)

  8. 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)

  9. 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)

  10. Aspects of the Iea-R1 research reactor seismic evaluation; Aspectos da avaliacao sismica do reator de pesquisa IEA-R1

    Energy Technology Data Exchange (ETDEWEB)

    Mattar Neto, Miguel [Instituto de Pesquisas Energeticas e Nucleares (IPEN), Sao Paulo, SP (Brazil)

    1996-07-01

    Codes and standards for the seismic evaluation of the research reactor IEA-R1 are presented. An approach to define the design basis earthquake based on the local seismic map and on simplified analysis methods is proposed. The site seismic evaluation indicates that the design earthquake intensity is IV MM. Therefore, according to the used codes and standards, no buildings, systems, and components seismic analysis are required. (author)

  11. 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)

  12. 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)

  13. 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)

  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. 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)

  16. 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.

  17. 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)

  18. 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)

  19. 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)

  20. 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)

  1. 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)

  2. 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)

  3. 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)

  4. 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)

  5. 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)

  6. 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)

  7. 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)

  8. 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)

  9. 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)

  10. 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)

  11. Evaluation of dosimetry and image quality of computerized tomography abdomen protocols; Avaliacao de dose e qualidade da imagem em protocolos de abdomen em tomografia computadorizada

    Energy Technology Data Exchange (ETDEWEB)

    Maues, Nadine H.P.B.; Alves, Allan F.F.; Bacchim Neto, Fernando A.; Pina, Diana R. [Universidade Estadual Paulista Julio de Mesquita Filho (UNESP), Botucatu, SP (Brazil)

    2016-07-01

    In this study, we evaluate the dosimetry and image quality of computed tomography multislice abdomen protocols for different tube current modulation techniques (ATCM). We used the 16-slice Toshiba Activion CT scanner with the 'SureExposure3D' ATCM system. Thermoluminescent dosimeters were placed inside the anthropomorphic phantom Alderson-Rando for dosimetric assessments. An analytical phantom was used for the objective evaluation of image quality. It is observed that the higher standard deviation technique (SD) has the lowest value of effective dose. The use of different tube current modulation techniques showed significant reduction of radiation doses for the abdomen exams in computed tomography. The ATCM protocols can be an excellent alternative to dose reduction in CT scans, since it does not impair the diagnostic image quality. (author)

  12. 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)

  13. 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)

  14. 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)

  15. 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)

  16. Evaluation of skin entrance dose imparted on pediatric patients by thorax exams; Avaliacao da dose de entrada na pele ao paciente pediatrico em exames de torax

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Mercia L.; Khoury, Helen [Pernambuco Univ., Recife, PE (Brazil). Dept. de Energia Nuclear; Drexler, Guenter [Universidade do Estado, Rio de Janeiro, RJ (Brazil). Lab. de Ciencias Radiologicas]|[GSF-National Research Center for Environment and Health, Neuherberg (Germany). Inst. for Radiation Protection; Barros, Edison [Pernambuco Univ., Recife, PE (Brazil). Hospital das Clinicas

    2001-07-01

    In this work the results of a survey of skin entrance dose imparted on pediatric patients are present. Positioning the thermo luminescence dosimeters in contact with the patient's skin, in the center of the incident X-ray beam, collected the skin entrance dose data. The patients were grouped in five age groups: infants, 1,1 to 4 years, 4,1 to 6 years, 6,1 to 10 years and older than 10 years. The results show that the average of skin entrance doses is very higher as compared to the European Community Commission reference levels and to other values found in literature. (author)

  17. 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)

  18. 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.

  19. 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)

  20. 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)

  1. Evaluation of knee meniscus lesions using MRI - a comparative study of pulse sequences; Avaliacao da lesao meniscal por meio de ressonancia magnetica do joelho - estudo comparativo das sequencias

    Energy Technology Data Exchange (ETDEWEB)

    Fernandes, Artur da Rocha C.; Vilela, Sonia de Aguiar; Turrini, Elisabeth; Lederman, Henrique M. [Universidade Federal de Sao Paulo (UNIFESP), SP (Brazil). Escola Paulista de Medicina. Dept. de Diagnostico por Imagem

    1997-05-01

    The frequency of knee disability after injuries has become higher, in this context meniscal lesions keep an important role. This study evaluated 34 MR exams using 1.5-T system (Signa; GE). In this group 26 had 4 sequences (5 acquisitions); 2 coronal (T1, MPGR), 3 sagittal (T1, T2, proton density). The aim of this study was to evaluate the MR pulse sequence`s reproducibility and observer variability. Two readers (A and B) reviewed the exams using the same criteria. The reader A reviewed all sequences for each patient; the reader B reviewed the individual sequences at random on two separate occasions, 6 months apart. The signal expression of meniscal lesion is more evident with T1 (short TR/short TE) sagittal; however, in this sequence the results were less consistent. The sagittal proton density (long TR/short TE) was very close to be the idea sequence: had good concordance among the readings of readers A and B. Kappa concordance test showed best result for sagittal proton density images (Kw = 0.84). (author) 47 refs., 17 figs., 2 tabs.

  2. Using of scanner on the evaluation of pesticides mobility by thin-layer chromatography; Utilizacao do scanner na avaliacao da mobilidade de agrotoxicos por cromatografia de camada delgada

    Energy Technology Data Exchange (ETDEWEB)

    Tornisielo, V.L.; Costa, M.A.; Furlan, G.R. [Centro de Energia Nuclear na Agricultura (CENA), Piracicaba, SP (Brazil)

    1995-12-31

    Knowledge of pesticide leaching potential is an essential information to preview environmental fate. The experiment confirms the possibility of using radiochromatogram scanning as a substitute for X-ray autoradiography, when Thin Layer Chromatografy (TLC) methodogy is used to determine mobility of a pesticide. Three types of soil from Sao Paulo state and five herbicides (metolachlor, asulan, simazing, 2,4-D and trifluralin), labeled with {sup 14} C, were used. The radiochromatogram scanners permits a quick detection of the position of the radioactive spots to determine the Rf for each pesticide, while X-ray film has to be placed on the plate on the dark room for several days or weeks and then developed to detect spots, subsequently measure and calculate Rf. The results showed that the evaluation by scanner and X-ray were similar. Hence we conclude that the use of the scanner should be considered since this methodology is faster and as accurate as the X-ray methodology. (author). 4 refs, 1 fig, 2 tabs.

  3. 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)

  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. Energetic evaluation of substitution of broken rice for maltose syrup in brewery; Avaliacao energetica da substituicao do arroz partido por xarope de maltose em cervejaria

    Energy Technology Data Exchange (ETDEWEB)

    Limoni Filho, Gilberto [UNESP, Botucatu, SP (Brazil). Faculdade de Ciencias Agronomicas; Venturini Filho, Waldemar G. [UNESP, Botucatu, SP (Brazil). Faculdade de Ciencias Agronomicas. Dept. de Tecnologia dos Produtos Agropecuarios

    1998-12-01

    The Brazilian breweries are following the technological changes that occur at the beer producer countries by gradually substituting the amylaceous adjuncts by the syrup ones. For this reason, this work was carried out to compare energetically two processes of brewing wort producing, using as study pattern a million liters of beer daily production brewery. The processes differ from the adjunct.The first utilized broken rice and the second utilized maltose syrup. both used as malt adjunct. Energetic evaluation was based on thermal energy and electric consumption of equipment used in wort production from silo sector to brew house. Upon using broken rice in the mashing the consumption of electric energy in silo sector during raw material transport was 75,064.40 Kcal (86.93 k W.h) and upon using maltose syrup was 52,288.00 Kcal (60.77 k W,h). Thus, reduction of electric energy of 30,34% corresponding to 22,776.40 Kcal (26.16 k W.) was obtained due to elimination of broken rice transport. Electric energy consumed at the brew house with broken rice was 166,809.96 Kcal (193.85 k W.h) and with the maltose syrup was 109,764.05 Kcal (127.57 k W.h). The difference between the two processes regarding electric energy, was 57.045.91 Kcal (66.28 k W.h) which is equivalent to 34,20% of reduction. Reduction was obtained through the elimination of broken rice boiling cereal and also through reduction in the time of use of motors of others equipment. Upon using broken rice thermal energy consumption at the brew house was 10,386,270.50 Kcal and 9,950,545.10 Kcal upon using maltose syrup. Reduction of thermal energy consumption was of 7,66% corresponding to 795, 725.40 Kcal due to elimination of the use of broken rice boiling cereal and reduction in the time of wort boiling. Reduction of total energy between two processes was of 8,24% corresponding to 875,547.76 Kcal. It was concluded that the process that uses maltose syrup requires less thermal and electric energy in comparison to the process which uses broken rice as malt adjunct in this large-sized industry contributing to the substitution of amylaceous adjuncts by sugar syrup in the future. (author)

  6. Evaluation of secondary crystallization effect in poly hydroxybutyrate and silanized coir dust composites; Avaliacao do efeito da cristalizacao secundaria em compositos de polihidroxibutirato e po de coco silanizado

    Energy Technology Data Exchange (ETDEWEB)

    Mello, Carolina C. de; Costa, Marysilvia F. da; Thire, Rossana M.S.M., E-mail: ccmello@metalmat.ufrj.br [Programa de Engenharia Metalurgica e de Materiais/Universidade Federal do Rio de Janeiro - UFRJ - Centro de Tecnologia, Rio de Janeiro, RJ (Brazil)

    2011-07-01

    Polyhydroxybutyrate is a natural and biodegradable polyester, susceptible to secondary crystallization when it is stored at environment temperature. Coir dust is an agroindustrial waste which has good prospects for use as filler in composites. In this context, PHB-coir dust composites were produced. The compatibilization was made by coir dust silanization. The secondary crystallization evolution on materials was evaluated by x-ray diffraction. Its effect was verified by tension tests which presented that elastic modulus increases when crystallinity increases. (author)

  7. Evaluation of carotid atherosclerosis by ultrasound and magnetic resonance imaging; Avaliacao da aterosclerose carotidea por intermedio de ultra-sonografia e ressonancia magnetica

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Lara Vilela de [Instituto do Coracao (InCor), Sao Paulo (Brazil). Dept. de Cardiologia]. E-mail: laravs@uol.com.br; Castro, Claudio Campi de [Sao Paulo Univ., SP (Brazil). Instituto do Coracao. Secao de Ressonancia Magnetica; Cerri, Giovanni Guido [Sao Paulo Univ., SP (Brazil). Faculdade de Medicina. Dept. de Radiologia

    2005-04-01

    Objective: To identify carotid plaques in patients with coronary disease and indication for surgical treatment. To evaluate the degree of stenosis of the internal carotid arteries using color Doppler ultrasound (CDU) and magnetic resonance angiography (MRA). To compare plaque ultrasound echogenicity with signal intensity in magnetic resonance imaging (MRI). To evaluate the quality of the images and inter-rater reliability of MRI analysis. Materials and Methods: This was a prospective study of 50 patients. Imaging methods used included ultrasound, T1- and T2-weighted MRI sequences, both with black-blood (BB) and fat sat black-blood (FSBB) techniques, and 3D TOF (time-of-flight) MRA, with and without administration of paramagnetic contrast media. Results: Out of a total of 100 arterial segments, 81% showed stenosis on ultrasound whereas in 72 plaques with type 4 echogenicity there was high signal intensity in MRI in 59.7% in T1-BB technique, 65.3% in T1-FSBB, 62.5% in T2-BB and 66.7% in T2-FSBB. In type 2 plaques we observed high signal intensity in 71.4% in T1-BB and T1-FSBB, 85.7% in T2-BB and 71.4% in T2-FSBB. In type 1 plaques there was high signal intensity in 50% on T1- and T2-weighted images. In 19 segments ultrasound was considered normal. The same segments showed high signal intensity in 47.4% in T1-BB, 57.9% in T1-FSBB, 52.6% in T2-BB and T2-FSBB when evaluated with MRI. Conclusion: A high incidence of carotid atherosclerosis was observed. There was borderline reproducibility in the association between the degree of stenosis observed by CDU and MRA. There was no correlation between the types of plaque echogenicity assessed by ultrasound and MR signal intensity changes. The quality of MR images was considered optimal on T1- and T2-weighted images, and good in 3D TOF (axial). The quality of MRA images was considered excellent. Optimal inter-rater reliability was observed, with a kappa index above 0.71. (author)

  8. 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)

  9. 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)

  10. 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)

  11. 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)

  12. Soot formation and control in industrial combustion systems. A critical evaluation; Formacao e controle da fuligem em sistemas de combustao industrial. Uma avaliacao critica

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Alex Alisson Bandeira; Goldstein Junior, Leonardo [Universidade Estadual de Campinas, SP (Brazil). Faculdade de Engenharia Mecanica. Dept. de Engenharia Termica e de Fluidos]. E-mail: absantos@fem.unicamp.br

    2000-07-01

    This paper perform a critical analysis of the available information, evaluating and opening the discussions on the present models and theories focusing the mechanisms and the variables acting on the soot formation, and the control mechanisms namely the using of the chemical additives as well.

  13. Economic impact evaluation of the Procap 1000: Deep Water Qualification Program from PETROBRAS; Avaliacao de impactos economicos do Procap 1000: Programa de Capacitacao em Aguas Profundas da PETROBRAS

    Energy Technology Data Exchange (ETDEWEB)

    Furtado, Andre T.; Pereira, Newton M. [Universidade Estadual de Campinas, SP (Brazil). Inst. de Geociencias. Dept. de Politica Cientifica e Tecnologica; Suslick, Saul [Universidade Estadual de Campinas, SP (Brazil). Inst. de Geociencias. Dept. de Administracao e Politica de Recursos Minerais; Freitas, Adriana G. de [Universidade Estadual de Campinas, SP (Brazil). Faculdade de Engenharia Mecanica. Planejamento de Sistemas Energeticos; Bach, Laurent [Universite Louis Pasteur, 67 -Strasbourg (France). Bureau d' Economie Theorique et Appliquee

    1999-07-01

    PETROBRAS, a Brazilian petroleum company, managed between 1986 and 1992 a program with purpose to dominate the necessary technology for the petroleum production up to 1000 meters depth. This program was going called Procap 1000. The aim of the work was to evaluate the impacts of Procap 1000. The proposed evaluation method by Beta was going used. The results are presented.

  14. 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)

  15. 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)

  16. 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)

  17. Value of ultrasound in the evaluation of blunt abdominal trauma;O valor da ultra-sonografia na avaliacao do traumatismo abdominal fechado

    Energy Technology Data Exchange (ETDEWEB)

    Jayanthi, Shri Krishna

    2008-07-01

    Trauma is a major cause of morbidity and mortality in an age group including from teenagers to young adults, in a male dominant proportion, resulting in great economic and social impact. Within the complex of trauma, blunt abdominal trauma (BAT) is frequent event and presents difficulty in the evaluation and management since the clinical examination shows low sensitivity and specificity. The detection of hemo peritoneum is one of the methods of evaluation of possible indirect intra-abdominal injuries, initially using direct diagnostic abdominal paracentesis and posteriorly the diagnostic peritoneal lavage, that despite the effectiveness, have drawbacks such as invasiveness and the inability of hemo peritoneum quantification and the lesion staging, resulting in non-therapeutic laparotomies. Imaging methods provide useful information in the investigation of abdominal injuries, such as conventional and contrast radiology, ultrasound (US) and computed tomography (CT), which is the best effective method, but has its own drawbacks, such as cost, accessibility, use of ionizing radiation and contrast media and the displacement of the patient to the machine. US presents itself as an alternative in the initial evaluation of these patients as noninvasive method, with lack of harmfulness, low cost, fast answer and portability. Nevertheless, this method also has its limitations, as in cases of abdominal injuries without free fluid. This study was conducted in order to establish the performance of the US in this setting, allowing to rationalise the use of CT. For this purpose we studied 163 patients treated in the ER of HC/FMUSP, with the completion of consecutive US and CT. The population fits the usual profile of trauma victims, with 83% male, 56% in the age group between 20 and 39 years and in 73% of cases victims of traffic accidents. They were brought to the service in an average time of 51 minutes, mainly stable and with satisfactory level of consciousness. US took on average 5 minutes to be performed and the average interval until CT completion was 155 minutes. 31 (19%) of 163 patients showed positive US and 132 (81%) had negative US. 33 (20.2%) of the same 163 patients had positive CT and 130 (79.8%) had negative CT, resulting in a sensitivity of 73%, specificity of 95%, accuracy of 90% in 20% prevalence, with 77% of positive predictive value and 93% of negative predictive value. Correcting the detection of free fluid, results in 64% of sensitivity 98% of specificity 89% of accuracy in 28% of prevalence, with 93% of positive predictive value and 88% of negative predictive value of 88%. Considering the evolution of the patients, US performance was similar to that of CT. Considering need for surgery the US presented accuracy of 87%, positive predictive value of 58% and negative predictive value of 94%, near CT, with accuracy of 91%, predictive value of 67% and negative predictive value of 97%. 24% of patients with abdominal injuries did not have free fluid, as recorded by CT. The hepatorenal space and pelvis were the most frequent sites fluid finding, 74% and 67% at US and 51% and 62% at CT, respectively. Among the factors that showed a tendency for surgery requirement were the presence of fluid in hepatorenal space (14 of 20 patients) and the sum of liquid pockets over 3.0 cm. Detection of parenchymal lesions was low: 4 cases in 33, while only 2 of them confirmed. Among the factors that limit the US study are parenchymal lesions not associated with free fluid and retroperitoneal hematomas. Examiner experience did not influence the number of negative or positive cases, but there was a tendency to false positive with most experienced examiners and false negative with less experienced. Thus, US is an useful tool in the initial evaluation of blunt abdominal trauma, providing information for clinical evaluation, which associated with other data, tailors the management. (author)

  18. 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)

  19. 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)

  20. 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)

  1. 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)

  2. 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)

  3. Estimation of equivalent dose on the ends of hemodynamic physicians during neurological procedures; Avaliacao da dose equivalente nas extremidades de medicos hemodinamicistas durante procedimentos neurologicos

    Energy Technology Data Exchange (ETDEWEB)

    Squair, Peterson L.; Souza, Luiz C. de; Oliveira, Paulo Marcio C. de [Universidade FUMEC, Belo Horizonte, MG (Brazil). Radiologia e Protecao Radiologica; Nogueira, Maria do S. [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN-MG), Belo Horizonte, MG (Brazil)

    2005-07-01

    The estimation of doses in the hands of physicists during hemodynamic procedures is important to verify the application of radiation protection related to the optimization and limit of dose, principles required by the Portaria 453/98 of Ministry of Health/ANVISA, Brazil. It was checked the levels of exposure of the hands of doctors during the use of the equipment in hemodynamic neurological procedures through dosimetric rings with thermoluminescent dosemeters detectors of LiF: Mg, Ti (TLD-100), calibrated in personal Dose equivalent HP (0.07). The average equivalent dose in the end obtained was 41.12. {mu}Sv per scan with an expanded uncertainty of 20% for k = 2. This value is relative to the hemodynamic Neurology procedure using radiological protection procedures accessible to minimize the dose.

  4. 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)

  5. 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)

  6. 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)

  7. 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.

  8. 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)

  9. ¹H NMR and Multivariate Analysis for Geographic Characterization of Commercial Extra Virgin Olive Oil: A Possible Correlation with Climate Data.

    Science.gov (United States)

    Rongai, Domenico; Sabatini, Nadia; Del Coco, Laura; Perri, Enzo; Del Re, Paolo; Simone, Nicola; Marchegiani, Donato; Fanizzi, Francesco Paolo

    2017-11-07

    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.

  10. 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.

  11. "Perfecting" WATERGATE: clean proton NMR spectra from aqueous solution.

    Science.gov (United States)

    Adams, Ralph W; Holroyd, Chloe M; Aguilar, Juan A; Nilsson, Mathias; Morris, Gareth A

    2013-01-14

    A simple modification of the WATERGATE solvent suppression method greatly improves the quality of (1)H NMR spectra obtainable from samples in H(2)O. The new method allows (1)H signals to be measured even when close in chemical shift to the signal of water, as for example in the NMR spectra of carbohydrates.

  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. EXPERIMENTAL AND THEORETICAL NMR STUDY OF 4-(1 ...

    African Journals Online (AJOL)

    Preferred Customer

    increased to cover various kinds of compounds, including biological, inorganic and organometallic compounds [8]. 1D and 2D hetero- and homonuclear NMR methods enable to get full assignments and structural information of organic compounds [9-11]. For the theoretical NMR investigations, the gauge including atomic ...

  14. Designing of high-resolution photoresists: use of modern NMR ...

    Indian Academy of Sciences (India)

    Applications of improved 1-D/ 2-D NMR spectroscopic techniques have been reviewed for quantitatively estimating the incorporation of different monomers and degree of linearity in resin microstructure. Comparison of the NMR data with those from lithography leads to a distinct correlation between resin microstructure and ...

  15. 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).

  16. Recent excitements in protein NMR: Large proteins and biologically ...

    Indian Academy of Sciences (India)

    2016-10-14

    Oct 14, 2016 ... quality. These problems severely limit NMR studies of large molecules, which is directly reflected in a fewer number of. NMR-derived protein structures with ...... Energy landscape of CAP* showing the two states, inactive (I) and active (A), and their fractional populations (93% and 7%, respectively).

  17. 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.

  18. Probe for high resolution NMR with sample reorientation

    Science.gov (United States)

    Pines, A.; Samoson, A.

    1990-02-06

    An improved NMR probe and method are described which substantially improve the resolution of NMR measurements made on powdered or amorphous or otherwise orientationally disordered samples. The apparatus mechanically varies the orientation of the sample such that the time average of two or more sets of spherical harmonic functions are zero. 8 figs.

  19. Bringing NMR and IR Spectroscopy to High Schools

    Science.gov (United States)

    Bonjour, Jessica L.; Hass, Alisa L.; Pollock, David W.; Huebner, Aaron; Frost, John A.

    2017-01-01

    Development of benchtop, portable Fourier transform nuclear magnetic resonance (NMR) and infrared (IR) spectrometers has opened up opportunities for creating university-high school partnerships that provide high school students with hands-on experience with NMR and IR instruments. With recent changes to the international baccalaureate chemistry…

  20. 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

  1. NMR Probe for Electrons in Semiconductor Mesoscopic Structures

    Indian Academy of Sciences (India)

    2009-11-14

    Nov 14, 2009 ... NMR Probe for Electrons in. Semiconductor. Mesoscopic Structures. Vikram Tripathi. TIFR, Mumbai. IInd Platinum Jubilee Meeting. Indian Academy of Sciences. Bangalore ... We showed NMR techniques can be very useful in such circumstances. .... Exploit the main physical difference. Low energy (long ...

  2. New generation NMR bioreactor coupled with high-resolution NMR spectroscopy leads to novel discoveries in Moorella thermoacetica metabolic profiles.

    Science.gov (United States)

    Xue, Junfeng; Isern, Nancy G; Ewing, R James; Liyu, Andrei V; Sears, Jesse A; Knapp, Harlan; Iversen, Jens; Sisk, Daniel R; Ahring, Birgitte K; Majors, Paul D

    2014-10-01

    An in situ nuclear magnetic resonance (NMR) bioreactor was developed and employed to monitor microbial metabolism under batch growth conditions in real time. We selected Moorella thermoacetica ATCC 49707 as a test case. M. thermoacetica (formerly Clostridium thermoaceticum) is a strictly anaerobic, thermophilic, acetogenic, gram-positive bacterium with potential for industrial production of chemicals. The metabolic profiles of M. thermoacetica were characterized during growth in batch mode on xylose (a component of lignocellulosic biomass) using the new generation NMR bioreactor in combination with high-resolution NMR (HR-NMR) spectroscopy. In situ NMR measurements were performed using water-suppressed H-1 NMR spectroscopy at 500 MHz, and aliquots of the bioreactor contents were taken for 600-MHz HR-NMR spectroscopy at specific intervals to confirm metabolite identifications and expand metabolite coverage. M. thermoacetica demonstrated the metabolic potential to produce formate, ethanol, and methanol from xylose, in addition to its known capability of producing acetic acid. Real-time monitoring of bioreactor conditions showed a temporary pH decrease, with a concomitant increase in formic acid during exponential growth. Fermentation experiments performed outside of the magnet showed that the strong magnetic field employed for NMR detection did not significantly affect cell metabolism. Use of the in situ NMR bioreactor facilitated monitoring of the fermentation process, enabling identification of intermediate and endpoint metabolites and their correlation with pH and biomass produced during culture growth. Real-time monitoring of culture metabolism using the NMR bioreactor in combination with HR-NMR spectroscopy will allow optimization of the metabolism of microorganisms producing valuable bioproducts.

  3. Fast mapping of global protein folding states by multivariate NMR:

    DEFF Research Database (Denmark)

    Malmendal, Anders; Underhaug, Jarl; Otzen, Daniel

    2010-01-01

    that provides such an overview. GPS NMR exploits the unique ability of NMR to simultaneously record signals from individual hydrogen atoms in complex macromolecular systems and of multivariate analysis to describe spectral variations from these by a few variables for establishment of, and positioning in......, protein-folding state maps. The method is fast, sensitive, and robust, and it works without isotope-labelling. The unique capabilities of GPS NMR to identify different folding states and to compare different unfolding processes are demonstrated by mapping of the equilibrium folding space of bovine alpha......To obtain insight into the functions of proteins and their specific roles, it is important to establish efficient procedures for exploring the states that encapsulate their conformational space. Global Protein folding State mapping by multivariate NMR (GPS NMR) is a powerful high-throughput method...

  4. Optimized fast mixing device for real-time NMR applications

    Science.gov (United States)

    Franco, Rémi; Favier, Adrien; Schanda, Paul; Brutscher, Bernhard

    2017-08-01

    We present an improved fast mixing device based on the rapid mixing of two solutions inside the NMR probe, as originally proposed by Hore and coworkers (J. Am. Chem. Soc. 125 (2003) 12484-12492). Such a device is important for off-equilibrium studies of molecular kinetics by multidimensional real-time NMR spectrsocopy. The novelty of this device is that it allows removing the injector from the NMR detection volume after mixing, and thus provides good magnetic field homogeneity independently of the initial sample volume placed in the NMR probe. The apparatus is simple to build, inexpensive, and can be used without any hardware modification on any type of liquid-state NMR spectrometer. We demonstrate the performance of our fast mixing device in terms of improved magnetic field homogeneity, and show an application to the study of protein folding and the structural characterization of transiently populated folding intermediates.

  5. 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

  6. $\\beta$-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.

  7. High-Sensitivity Rheo-NMR Spectroscopy for Protein Studies.

    Science.gov (United States)

    Morimoto, Daichi; Walinda, Erik; Iwakawa, Naoto; Nishizawa, Mayu; Kawata, Yasushi; Yamamoto, Akihiko; Shirakawa, Masahiro; Scheler, Ulrich; Sugase, Kenji

    2017-07-18

    Shear stress can induce structural deformation of proteins, which might result in aggregate formation. Rheo-NMR spectroscopy has the potential to monitor structural changes in proteins under shear stress at the atomic level; however, existing Rheo-NMR methodologies have insufficient sensitivity to probe protein structure and dynamics. Here we present a simple and versatile approach to Rheo-NMR, which maximizes sensitivity by using a spectrometer equipped with a cryogenic probe. As a result, the sensitivity of the instrument ranks highest among the Rheo-NMR spectrometers reported so far. We demonstrate that the newly developed Rheo-NMR instrument can acquire high-quality relaxation data for a protein under shear stress and can trace structural changes in a protein during fibril formation in real time. The described approach will facilitate rheological studies on protein structural deformation, thereby aiding a physical understanding of shear-induced amyloid fibril formation.

  8. 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.

  9. Riboflavin synthase of Schizosaccharomyces pombe. Protein dynamics revealed by 19F NMR protein perturbation experiments

    Directory of Open Access Journals (Sweden)

    Cushman Mark

    2003-12-01

    Full Text Available Abstract Background Riboflavin synthase catalyzes the transformation of 6,7-dimethyl-8-ribityllumazine into riboflavin in the last step of the riboflavin biosynthetic pathway. Gram-negative bacteria and certain yeasts are unable to incorporate riboflavin from the environment and are therefore absolutely dependent on endogenous synthesis of the vitamin. Riboflavin synthase is therefore a potential target for the development of antiinfective drugs. Results A cDNA sequence from Schizosaccharomyces pombe comprising a hypothetical open reading frame with similarity to riboflavin synthase of Escherichia coli was expressed in a recombinant E. coli strain. The recombinant protein is a homotrimer of 23 kDa subunits as shown by sedimentation equilibrium centrifugation. The protein sediments at an apparent velocity of 4.1 S at 20°C. The amino acid sequence is characterized by internal sequence similarity indicating two similar folding domains per subunit. The enzyme catalyzes the formation of riboflavin from 6,7-dimethyl-8-ribityllumazine at a rate of 158 nmol mg-1 min-1 with an apparent KM of 5.7 microM. 19F NMR protein perturbation experiments using fluorine-substituted intermediate analogs show multiple signals indicating that a given ligand can be bound in at least 4 different states. 19F NMR signals of enzyme-bound intermediate analogs were assigned to ligands bound by the N-terminal respectively C-terminal folding domain on basis of NMR studies with mutant proteins. Conclusion Riboflavin synthase of Schizosaccharomyces pombe is a trimer of identical 23-kDa subunits. The primary structure is characterized by considerable similarity of the C-terminal and N-terminal parts. Riboflavin synthase catalyzes a mechanistically complex dismutation of 6,7-dimethyl-8-ribityllumazine affording riboflavin and 5-amino-6-ribitylamino-2,4(1H,3H-pyrimidinedione. The 19F NMR data suggest large scale dynamic mobility in the trimeric protein which may play an important

  10. 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

  11. Qualidade físico-química e sanitária de tomate cereja e milhoverde, cultivados em sistemas de produção orgânico e convencional

    OpenAIRE

    Lucineia de Pinho

    2008-01-01

    Avaliacao da qualidade fisico-quimica e sanitaria do tomate cereja e do milho verde, cultivados em sistemas de producao organico e convencional. As amostras de tomate foram obtidas de plantio conduzido na area experimental do Instituto de Ciencias Agrarias da UFMG, Montes Claros - MG. Foi utilizado o delineamento experimental inteiramente casualizado, com cinco repeticoes, sendo os tratamentos dispostos em esquema fatorial 2 x 2, correspondentes a 2 epocas de colheita (30 e 45 dias apos o apa...

  12. NMR spectroscopy: a tool for conformational analysis

    Energy Technology Data Exchange (ETDEWEB)

    Tormena, Claudio F.; Cormanich, Rodrigo A.; Rittner, Roberto, E-mail: rittner@iqm.unicamp.br [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Inst. de Quimica. Lab. de Fisico-Quimica Organica; Freitas, Matheus P. [Universidade Federal de Lavras (UFLA), MG (Brazil). Dept. de Qumica

    2011-07-01

    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)

  13. 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.

  14. 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)

  15. Dynamic NMR cardiac imaging in a piglet

    International Nuclear Information System (INIS)

    Doyle, M.; Rzedzian, R.; Mansfield, P.; Coupland, R.E.

    1983-01-01

    NMR echo-planar imaging (EPI) has been used in a real-time mode to visualise the thorax of a live piglet. Moving pictures are available on an immediate image display system which demonstrates dynamic cardiac function. Frame rates vary from one per cardiac cycle in a prospective stroboscopic mode with immediate visual output to a maximum of 10 frames per second yielding up to six looks in one piglet heart cycle, but using a visual playback mode. A completely new system has been used to obtain these images, features of which include a probe assembly with 22 cm access and an AP400 array processor for real-time data processing. (author)

  16. 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.

  17. 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.

  18. NMR data visualization, processing, and analysis on mobile devices.

    Science.gov (United States)

    Cobas, Carlos; Iglesias, Isaac; Seoane, Felipe

    2015-08-01

    Touch-screen computers are emerging as a popular platform for many applications, including those in chemistry and analytical sciences. In this work, we present our implementation of a new NMR 'app' designed for hand-held and portable touch-controlled devices, such as smartphones and tablets. It features a flexible architecture formed by a powerful NMR processing and analysis kernel and an intuitive user interface that makes full use of the smart devices haptic capabilities. Routine 1D and 2D NMR spectra acquired in most NMR instruments can be processed in a fully unattended way. More advanced experiments such as non-uniform sampled NMR spectra are also supported through a very efficient parallelized Modified Iterative Soft Thresholding algorithm. Specific technical development features as well as the overall feasibility of using NMR software apps will also be discussed. All aspects considered the functionalities of the app allowing it to work as a stand-alone tool or as a 'companion' to more advanced desktop applications such as Mnova NMR. Copyright © 2015 John Wiley & Sons, Ltd.

  19. NMR backbone resonance assignments of the N, P domains of CopA, a copper-transporting ATPase, in the apo and ligand bound states.

    Science.gov (United States)

    Meng, Dan; Bruschweiler-Li, Lei; Zhang, Fengli; Brüschweiler, Rafael

    2015-04-01

    Copper-transporting ATPase, a member of P-type ATPase family, plays a key role in the homeostasis of cellular copper levels. Here, the backbone assignments of the directly connected N and P domains (292 residues, 31 kDa) of Cu-transporting ATPase in the ligand free and the AMPPCP-bound states are reported in solution. The NMR assignments pave the way for binding and dynamics studies of this enzyme to better understand its function.

  20. New insight into the microtexture of chalks from NMR analysis

    DEFF Research Database (Denmark)

    Faÿ-Gomord, Ophélie; Soete, Jeroen; Katika, Konstantina

    2016-01-01

    An integrated petrographical and petrophysical study was carried out on a set of 35 outcrop chalk samples, covering a wide range of lithologies and textures. In this study various chalk rock-types have been characterized, in terms of microtextures and porous network, by integrating both geological...... quality chalks independently of their sedimentological and/or diagenetic history. The study aims to develop an NMR-based approach to characterize a broad range of chalk samples. The provided laboratory low-field NMR chalk classification can be used as a guide to interpret NMR logging data...

  1. High-field NMR using resistive and hybrid magnets

    Science.gov (United States)

    Gan, Zhehong; Kwak, Hyung-Tae; Bird, Mark; Cross, Timothy; Gor'kov, Peter; Brey, William; Shetty, Kiran

    2008-03-01

    Resistive and resistive-superconducting hybrid magnets can generate dc magnetic fields much higher than conventional superconducting NMR magnets but the field spatial homogeneity and temporal stability are usually not sufficient for high-resolution NMR experiments. Hardware and technique development addressing these issues are presented for high-resolution NMR at magnetic fields up to 40 T. Passive ferromagnetic shimming and magic-angle spinning are used effectively to reduce the broadening from inhomogeneous magnetic field. A phase correction technique based on simultaneous heteronuclear detection is developed to compensate magnetic field fluctuations to achieve high spectral resolution.

  2. 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

  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. Recent developments in combining LODESR imaging with proton NMR imaging

    Energy Technology Data Exchange (ETDEWEB)

    Nicholson, I.; Robb, F.J.L.; McCallum, S.J.; Koptioug, A.; Lurie, D.J. [Department of Biomedical Physics and Bioengineering, University of Aberdeen, Foresterhill, Aberdeen AB25 2ZD (United Kingdom)

    1998-07-01

    We have designed and constructed RF coil assemblies and the appropriate instrumentation for combining proton NMR imaging with LODESR imaging. This has enabled us to collect sequential images from the same sample using both methods. The coil assembly consists of a crossed ellipse coil for LODESR and proton NMR signal detection and a saddle coil for excitation of the ESR resonance. Images have been collected of phantoms containing copper sulphate and Tempol solutions. NMR images were collected (4.3 min) and within 30 s LODESR data collection started (collection time 2.5 min). Only the Tempol solutions are visible in the LODESR images. (author)

  5. Characterisation of triacetone triperoxide (TATP) conformers using LC-NMR.

    Science.gov (United States)

    Haroune, Nicolas; Crowson, Andrew; Campbell, Bill

    2011-06-01

    Previous studies [1,2] have reported the existence of two conformers of TATP. This study demonstrates the ability of LC-NMR to separate and characterise the individual conformers. The NMR data is consistent with the proposed structures for the two conformers. Re-equilibration can be followed by NMR and the kinetics of the process studied. Over the past decade the use of the explosive TATP in terrorist devices has increased. Therefore, the ability to analyse and characterise this material has assumed greater importance. Copyright © 2010 Forensic Science Society. All rights reserved.

  6. 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)

  7. 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

    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......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...

  8. [Optimization of experimental parameters for quantitative NMR (qNMR) and its application in quantitative analysis of traditional Chinese medicines].

    Science.gov (United States)

    Ma, Xiao-Li; Zou, Ping-Ping; Lei, Wei; Tu, Peng-Fei; Jiang, Yong

    2014-09-01

    Quantitative NMR (qNMR) is a technology based on the principle of NMR. This technology does not need the references of the determined components, which supplies a solution for the problem of reference scarcity in the quantitative analysis of traditional Chinese medicines. Moreover, this technology has the advantages of easy operation, non-destructiveness for the determined sample, high accuracy and repeatability, in comparison with HPLC, LC-MS and GC-MS. NMR technology has achieved quantum leap in sensitivity and accuracy with the development of NMR hardware. In addition, the choice of appropriate experimental parameters of the pre-treatment and measurement procedure as well as the post-acquisition processing is also important for obtaining high-quality and reproducible NMR spectra. This review summarizes the principle of qHNMR, the various experimental parameters affecting the accuracy and the precision of qHNMR, such as signal to noise ratio, relaxation delay, pulse width, acquisition time, window function, phase correction and baseline correction, and their corresponding optimized methods. Moreover, the application of qHNMR in the fields of quantitation of single or multi-components of traditional Chinese medicines, the purity detection of references, and the quality analysis of foods has been discussed. In addition, the existing questions and the future application prospects of qNMR in natural product areas are also presented.

  9. 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)

  10. 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.

  11. Active site dynamics in NADH oxidase from Thermus thermophilus studied by NMR spin relaxation

    International Nuclear Information System (INIS)

    Miletti, Teresa; Farber, Patrick J.; Mittermaier, Anthony

    2011-01-01

    We have characterized the backbone dynamics of NADH oxidase from Thermus thermophilus (NOX) using a recently-developed suite of NMR experiments designed to isolate exchange broadening, together with 15 N R 1 , R 1ρ , and { 1 H}- 15 N steady-state NOE relaxation measurements performed at 11.7 and 18.8 T. NOX is a 54 kDa homodimeric enzyme that belongs to a family of structurally homologous flavin reductases and nitroreductases with many potential biotechnology applications. Prior studies have suggested that flexibility is involved in the catalytic mechanism of the enzyme. The active site residue W47 was previously identified as being particularly important, as its level of solvent exposure correlates with enzyme activity, and it was observed to undergo “gating” motions in computer simulations. The NMR data are consistent with these findings. Signals from W47 are dynamically broadened beyond detection and several other residues in the active site have significant R ex contributions to transverse relaxation rates. In addition, the backbone of S193, whose side chain hydroxyl proton hydrogen bonds directly with the FMN cofactor, exhibits extensive mobility on the ns–ps timescale. We hypothesize that these motions may facilitate structural rearrangements of the active site that allow NOX to accept both FMN and FAD as cofactors.

  12. 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.

  13. 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.

  14. NMR resonance assignments of a hypoallergenic isoform of the major birch pollen allergen Bet v 1.

    Science.gov (United States)

    Ahammer, Linda; Grutsch, Sarina; Wallner, Michael; Ferreira, Fatima; Tollinger, Martin

    2017-10-01

    In Northern America and Europe a great number of people are suffering from birch pollen allergy and pollen related food allergies. The trigger for these immunological reactions is the 17.5 kDa major birch pollen allergen Bet v 1, which belongs to the family of PR-10 (pathogenesis-related) proteins. In nature, Bet v 1 occurs as a mixture of various isoforms that possess different immunological properties despite their high sequence identities. Bet v 1.0102 (Bet v 1d), which is investigated here, is a hypoallergenic isoform of Bet v 1 and a potential candidate for allergen-specific immunotherapy. We assigned the backbone and side chain 1 H, 13 C and 15 N resonances of this protein and predicted its secondary structure. The NMR-chemical shift data indicate that Bet v 1.0102 is composed of three α-helices and a seven stranded β-sheet, in agreement with the known structure of the hyperallergenic isoform Bet v 1.0101 (Bet v 1a). Our resonance assignments create the foundation for detailed characterization of the dynamic properties of Bet v 1 isoforms by NMR relaxation measurements.

  15. 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.

  16. Potential of NMR spectroscopy for the study of human amniotic fluid.

    Science.gov (United States)

    Graça, Gonçalo; Duarte, Iola F; Goodfellow, Brian J; Barros, António S; Carreira, Isabel M; Couceiro, Ana Bela; Spraul, Manfred; Gil, Ana M

    2007-11-01

    1D and 2D 800 MHz high-resolution nuclear magnetic resonance spectroscopy of human amniotic fluid (HAF) enabled the identification of approximately 50 metabolites. In addition, liquid chromatography-NMR and diffusion ordered spectroscopy (DOSY) allowed signal overlap to be reduced and the characterization of higher molecular weight (Mw) components, respectively. Indeed, the DOSY spectrum of a Mw >10 kDa HAF fraction enabled three protein families, differing in average Mw, to be detected and may therefore be of potential value in the study of disorder-related variations in HAF protein profiles. The effects of freeze-drying, storage at -20 or -70 degrees C, and freeze-thawing cycles on HAF compositional stability were investigated, as well as stability at room temperature (to account for overnight data acquisition runs). These data are the basis for establishing statistically validated correlations between HAF NMR data and any physiological disorders of the fetus/mother. Freeze-drying caused signal loss for urea, ethanol, and compounds resonating at 2.22 and 1.17 ppm. Storage at -70 degrees C or lower is recommended since only minor compositional changes were observed, affecting mainly acetate and pyruvate. Freeze-thaw cycles did not cause significant compositional changes, and room-temperature stability studies indicated a 4-5 h maximum period of handling/acquisition time to ensure HAF stability.

  17. 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

  18. NMR with Combined Antiangiogenic and Radiation Therapies - Breast Cancer

    National Research Council Canada - National Science Library

    Brown, Stephen

    2000-01-01

    The original goal of the present study was to determine optimal strategies for combining radiation and antiangiogenic therapies in spontaneous murine tumors and to evaluate the potential of Nuclear Magnetic Resonance (NMR...

  19. 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

  20. Cell signaling, post-translational protein modifications and NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Theillet, Francois-Xavier [In-cell NMR Group, Department of NMR-Supported Structural Biology, Leibniz Institute of Molecular Pharmacology (FMP Berlin) (Germany); Smet-Nocca, Caroline [Universite Lille Nord de France, CNRS UMR 8576 (France); Liokatis, Stamatios; Thongwichian, Rossukon; Kosten, Jonas [In-cell NMR Group, Department of NMR-Supported Structural Biology, Leibniz Institute of Molecular Pharmacology (FMP Berlin) (Germany); Yoon, Mi-Kyung; Kriwacki, Richard W. [St. Jude Children' s Research Hospital, Department of Structural Biology (United States); Landrieu, Isabelle; Lippens, Guy [Universite Lille Nord de France, CNRS UMR 8576 (France); Selenko, Philipp, E-mail: selenko@fmp-berlin.de [In-cell NMR Group, Department of NMR-Supported Structural Biology, Leibniz Institute of Molecular Pharmacology (FMP Berlin) (Germany)

    2012-11-15

    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.

  1. 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

  2. A high-pressure NMR probe for aqueous geochemistry.

    Science.gov (United States)

    Pautler, Brent G; Colla, Christopher A; Johnson, Rene L; Klavins, Peter; Harley, Stephen J; Ohlin, C André; Sverjensky, Dimitri A; Walton, Jeffrey H; Casey, William H

    2014-09-08

    A non-magnetic piston-cylinder pressure cell is presented for solution-state NMR spectroscopy at geochemical pressures. The probe has been calibrated up to 20 kbar using in situ ruby fluorescence and allows for the measurement of pressure dependencies of a wide variety of NMR-active nuclei with as little as 10 μL of sample in a microcoil. Initial (11)B NMR spectroscopy of the H3BO3-catechol equilibria reveals a large pressure-driven exchange rate and a negative pressure-dependent activation volume, reflecting increased solvation and electrostriction upon boron-catecholate formation. The inexpensive probe design doubles the current pressure range available for solution NMR spectroscopy and is particularly important to advance the field of aqueous geochemistry. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Structural, vibrational, NMR, quantum chemical, DNA binding and ...

    Indian Academy of Sciences (India)

    -one oxime (HL¹) and 3-(pyridin-2-ylmethylimino)-pentan-2-one oxime (HL²) have been synthesized and characterized by elemental analysis, IR and NMR techniques. The conformational behavior was investigated using the density functional ...

  4. Structure of Coordination Complexes: The Synergy between NMR ...

    African Journals Online (AJOL)

    Cl2 and Ti(β-diketonato)2(biphen) complexes as determined by density functional theory (DFT) methods and the application of the Boltzmann equation, are in agreement with crystal structures and variable temperature NMR results. Secondly ...

  5. 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

  6. Contribution of proton NMR relaxation to the investigation of ...

    Indian Academy of Sciences (India)

    001 Lisboa, Portugal. *Author for correspondence. Abstract. We present in this work a review concerning wide frequency range T1 proton NMR relaxation studies performed in compounds exhibiting columnar mesophases, namely the Col ho.

  7. Interfaces in polymer nanocomposites – An NMR study

    Energy Technology Data Exchange (ETDEWEB)

    Böhme, Ute; Scheler, Ulrich, E-mail: scheler@ipfdd.de [Leibniz-Institut für Polymerforschung Dresden e.V., Hohe Str. 6, 01069 Dresden (Germany)

    2016-03-09

    Nuclear Magnetic Resonance (NMR) is applied for the investigation of polymer nanocomposites. Solid-state NMR is applied to study the modification steps to compatibilize layered double hydroxides with non-polar polymers. {sup 1}H relaxation NMR gives insight on the polymer dynamics over a wide range of correlation times. For the polymer chain dynamics the transverse relaxation time T{sub 2} is most suited. In this presentation we report on two applications of T{sub 2} measurements under external mechanical stress. In a low-field system relaxation NMR studies are performed in-situ under uniaxial stress. High-temperature experiments in a Couette cell permit the investigation of the polymer dynamics in the melt under shear flow.

  8. Interfaces in polymer nanocomposites – An NMR study

    International Nuclear Information System (INIS)

    Böhme, Ute; Scheler, Ulrich

    2016-01-01

    Nuclear Magnetic Resonance (NMR) is applied for the investigation of polymer nanocomposites. Solid-state NMR is applied to study the modification steps to compatibilize layered double hydroxides with non-polar polymers. 1 H relaxation NMR gives insight on the polymer dynamics over a wide range of correlation times. For the polymer chain dynamics the transverse relaxation time T 2 is most suited. In this presentation we report on two applications of T 2 measurements under external mechanical stress. In a low-field system relaxation NMR studies are performed in-situ under uniaxial stress. High-temperature experiments in a Couette cell permit the investigation of the polymer dynamics in the melt under shear flow.

  9. [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

  10. 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

  11. 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.

  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. "perfecting" WATERGATE: Clean proton NMR spectra from aqueous solution

    OpenAIRE

    Adams, Ralph W.; Holroyd, Chloe M.; Aguilar Malavia, Juan; Nilsson, Mathias; Morris, Gareth A.

    2013-01-01

    A simple modification of the WATERGATE solvent suppression method greatly improves the quality of 1H NMR spectra obtainable from samples in H2O. The new method allows 1H signals to be measured even when close in chemical shift to the signal of water, as for example in the NMR spectra of carbohydrates. This journal is © 2013 The Royal Society of Chemistry.

  14. 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 acids * 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

  15. 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.

  16. 2D NMR-spectroscopic screening reveals polyketides in ladybugs

    OpenAIRE

    Deyrup, Stephen T.; Eckman, Laura E.; McCarthy, Patrick H.; Smedley, Scott R.; Meinwald, Jerrold; Schroeder, Frank C.

    2011-01-01

    Small molecules of biological origin continue to yield the most promising leads for drug design, but systematic approaches for exploring nature’s cache of structural diversity are lacking. Here, we demonstrate the use of 2D NMR spectroscopy to screen a library of biorationally selected insect metabolite samples for partial structures indicating the presence of new chemical entities. This NMR-spectroscopic survey enabled detection of novel compounds in complex metabolite mixtures without prior...

  17. Noninvasive detection of nanoparticle clustering by water proton NMR

    Energy Technology Data Exchange (ETDEWEB)

    Taraban, Marc B.; Truong, Huy C.; Ilavsky, Jan; DePaz, Roberto A.; Lobo, Brian; Yu, Y. Bruce

    2017-06-01

    It is shown that water proton NMR can detect uncontrolled clustering of inert nanoparticles (NPs) formulated as aqueous suspensions. The clustering of NPs causes the compartmentalization of water molecules, leading to accelerated proton spin de-coherence, and hence, much faster water transverse relaxation rates. The results suggest that water proton NMR can be used to noninvasively inspect NP products by commercial end users and researchers.

  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. 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

  1. Broadband rotational resonance in solid state NMR spectroscopy.

    Science.gov (United States)

    Chan, Jerry C C; Tycko, Robert

    2004-05-08

    A new technique for restoring nuclear magnetic dipole-dipole couplings under magic-angle spinning (MAS) in solid state nuclear magnetic resonance (NMR) spectroscopy is described and demonstrated. In this technique, called broadband rotational resonance (BroBaRR), the coupling between a pair of nuclear spins with NMR frequency difference close (but not necessarily equal) to the MAS frequency is restored by the application of a train of weak radio-frequency pulses at a carrier frequency close to the average of the two NMR frequencies. Phase or amplitude modulation of the pulse train at half the MAS frequency splits the carrier into sidebands close to the two NMR frequencies. The pulse train then removes offsets from the exact rotational resonance condition, leading to dipolar recoupling over a bandwidth controlled by the amplitude of the pulse train. (13)C NMR experiments on uniformly (15)N,(13)C-labeled L-valineHClH(2)O powder validate the theoretical analysis. BroBaRR will be useful in studies of molecular structures by solid state NMR, for example in the detection of long-range couplings between carbons in uniformly labeled organic and biological materials.

  2. Conjoined use of EM and NMR in RNA structure refinement.

    Directory of Open Access Journals (Sweden)

    Zhou Gong

    Full Text Available More than 40% of the RNA structures have been determined using nuclear magnetic resonance (NMR technique. NMR mainly provides local structural information of protons and works most effectively on relatively small biomacromolecules. Hence structural characterization of large RNAs can be difficult for NMR alone. Electron microscopy (EM provides global shape information of macromolecules at nanometer resolution, which should be complementary to NMR for RNA structure determination. Here we developed a new energy term in Xplor-NIH against the density map obtained by EM. We conjointly used NMR and map restraints for the structure refinement of three RNA systems—U2/U6 small-nuclear RNA, genome-packing motif (Ψ(CD2 from Moloney murine leukemia virus, and ribosome-binding element from turnip crinkle virus. In all three systems, we showed that the incorporation of a map restraint, either experimental or generated from known PDB structure, greatly improves structural precision and accuracy. Importantly, our method does not rely on an initial model assembled from RNA duplexes, and allows full torsional freedom for each nucleotide in the torsion angle simulated annealing refinement. As increasing number of macromolecules can be characterized by both NMR and EM, the marriage between the two techniques would enable better characterization of RNA three-dimensional structures.

  3. ¹H-NMR Profiling and Chemometric Analysis of Selected Honeys from South Africa, Zambia, and Slovakia.

    Science.gov (United States)

    Olawode, Emmanuel O; Tandlich, Roman; Cambray, Garth

    2018-03-05

    Honey is the natural sweet substance produced by honeybee from nectar or honeydew, exhibiting several nutritional and health benefits. It contains a complex mixture of compounds in different proportions, with sugars being the main component. The physicochemical characteristics of ten honeys were evaluated; represented by five, three, and two from South Africa, Slovakia, and Zambia, respectively. The range of values for the pH (3.75-4.38), electrical conductivity (99-659 µS/cm), and moisture content (14.2-17.7%) are within the recommended limits for quality honeys. ¹H-NMR (Nuclear Magnetic Resonance) profiling of the honeys in D₂O was determined, and the data were analysed by chemometrics. This method is fast, reproducible, and sample pre-treatment is not necessary. The ¹H-NMR fingerprints of various chemical shift regions showed similarity or dissimilarity across geographical origins that are useful for identification, detection of adulteration, and quality control. The principal component analysis PCA and partial linear square discriminant analysis PLS-DA of the ¹H-NMR profiles successively categorises the honeys into two chemically related groups. The R² values are higher than the corresponding Q² values for all samples, confirming the reliability of the model. Honeys in the same cluster contain similar metabolites and belong to the same botanic or floral origin.

  4. Multiple active site histidine protonation states in Acetobacter aceti N5-carboxyaminoimidazole ribonucleotide mutase detected by REDOR NMR.

    Science.gov (United States)

    Schaefer, Jacob; Jiang, Hong; Ransome, Aaron E; Kappock, T Joseph

    2007-08-21

    Class I PurE (N5-carboxyaminoimidazole mutase) catalyzes a chemically unique mutase reaction. A working mechanistic hypothesis involves a histidine (His45 in Escherichia coli PurE) functioning as a general acid, but no evidence for multiple protonation states has been obtained. Solution NMR is a peerless tool for this task but has had limited application to enzymes, most of which are larger than its effective molecular size limit. Solid-state NMR is not subject to this limit. REDOR NMR studies of a 151 kDa complex of uniformly 15N-labeled Acetobacter aceti PurE (AaPurE) and the active site ligand [6-13C]citrate probed a single ionization equilibrium associated with the key histidine (AaPurE His59). In the AaPurE complex, the citrate central carboxylate C6 13C peak moves upfield, indicating diminution of negative charge, and broadens, indicating heterogeneity. Histidine 15N chemical shifts indicate His59 exists in approximately equimolar amounts of an Ndelta-unprotonated (pyridine-like) form and an Ndelta-protonated (pyrrole-like) form, each of which is approximately 4 A from citrate C6. The spectroscopic data are consistent with proton transfers involving His59 Ndelta that are invoked in the class I PurE mechanism.

  5. High-resolution NMR reveals secondary structure and folding of amino acid transporter from outer chloroplast membrane.

    Directory of Open Access Journals (Sweden)

    James D Zook

    Full Text Available Solving high-resolution structures for membrane proteins continues to be a daunting challenge in the structural biology community. In this study we report our high-resolution NMR results for a transmembrane protein, outer envelope protein of molar mass 16 kDa (OEP16, an amino acid transporter from the outer membrane of chloroplasts. Three-dimensional, high-resolution NMR experiments on the (13C, (15N, (2H-triply-labeled protein were used to assign protein backbone resonances and to obtain secondary structure information. The results yield over 95% assignment of N, HN, CO, Cα, and Cβ chemical shifts, which is essential for obtaining a high resolution structure from NMR data. Chemical shift analysis from the assignment data reveals experimental evidence for the first time on the location of the secondary structure elements on a per residue basis. In addition T 1Z and T2 relaxation experiments were performed in order to better understand the protein dynamics. Arginine titration experiments yield an insight into the amino acid residues responsible for protein transporter function. The results provide the necessary basis for high-resolution structural determination of this important plant membrane protein.

  6. Method development in quantitative NMR towards metrologically traceable organic certified reference materials used as (31)P qNMR standards.

    Science.gov (United States)

    Weber, Michael; Hellriegel, Christine; Rueck, Alexander; Wuethrich, Juerg; Jenks, Peter; Obkircher, Markus

    2015-04-01

    Quantitative nuclear magnetic resonance (qNMR) spectroscopy is employed by an increasing number of analytical and industrial laboratories for the assignment of content and quantitative determination of impurities. Within the last few years, it was demonstrated that (1)H qNMR can be performed with high accuracy leading to measurement uncertainties below 1 % relative. It was even demonstrated that the combination of (1)H qNMR with metrological weighing can lead to measurement uncertainties below 0.1 % when highly pure substances are used. Although qNMR reference standards are already available as certified reference materials (CRM) providing traceability on the basis of (1)H qNMR experiments, there is an increasing demand for purity assays on phosphorylated organic compounds and metabolites requiring CRM for quantification by (31)P qNMR. Unfortunately, the number of available primary phosphorus standards is limited to a few inorganic CRM which only can be used for the analysis of water-soluble analytes but fail when organic solvents must be employed. This paper presents the concept of value assignment by (31)P qNMR measurements for the development of CRM and describes different approaches to establish traceability to primary Standard Reference Material from the National Institute of Standards and Technology (NIST SRM). Phosphonoacetic acid is analyzed as a water-soluble CRM candidate, whereas triphenyl phosphate is a good candidate for the use as qNMR reference material in organic solvents. These substances contain both nuclei, (1)H and (31)P, and the concept is to show that it is possible to indirectly quantify a potential phosphorus standard via its protons using (1)H qNMR. The same standard with its assigned purity can then be used for the quantification of an analyte via its phosphorus using (31)P qNMR. For the validation of the concept, triphenyl phosphate and phosphonoacetic acid have been used as (31)P qNMR standards to determine the purity of the analyte

  7. Development of 19F-NMR chemical shift detection of DNA B-Z equilibrium using 19F-NMR.

    Science.gov (United States)

    Nakamura, S; Yang, H; Hirata, C; Kersaudy, F; Fujimoto, K

    2017-06-28

    Various DNA conformational changes are in correlation with biological events. In particular, DNA B-Z equilibrium showed a high correlation with translation and transcription. In this study, we developed a DNA probe containing 5-trifluoromethylcytidine or 5-trifluoromethylthymidine to detect DNA B-Z equilibrium using 19 F-NMR. Its probe enabled the quantitative detection of B-, Z-, and ss-DNA based on 19 F-NMR chemical shift change.

  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-CT in muscular disorders

    International Nuclear Information System (INIS)

    Matsumura, Kiichiro; Nakano, Imaharu; Fukuda, Nobuo; Ikehira, Hiroo; Tateno, Yukio.

    1987-01-01

    Proton NMR-CT (magnetic field strength 0.1 Tesla, resonant frequency 4.5 MHz) was performed in 10 normal females and 19 Duchenne muscular dystrophy (DMD) carriers. The mean age was 39 ± 12 years for the normal females and 42 ± 6 years for the DMD carriers. In DMD carriers, there were 4 definite, 4 probable, and 11 possible carriers. T 1 (spin-lattice relaxation time) image was obtained for a slice at the buttock, mid-thigh and calf levels respectively. T 1 values were measured for the medial portion of the gluteus maximus, the vastus lateralis of the quadriceps femoris, and the gastrocnemius. The bound water fraction (BWF) was calculated from Fullerton's equation based on the fast proton diffusion model. The following results were obtained: (1) In normal females, muscle T 1 value was highest in the gastrocnemius and lowest in the gluteus maximus. (2) In DMD carriers, T 1 values of the gluteus maximus and quadriceps femoris were significantly higher than those of the normal females. There was, however, no significant difference in T 1 value of the gastrocnemius between DMD carriers and normal females. (3) In DMD carriers, BWFs of the gluteus maximus and quadriceps femoris were significantly lower than those of the normal females. (4) In DMD carriers, no significant correlation was observed between the muscle T 1 values and the serum creatine phosphokinase values. Increased tissue water content in the lower parts of the body due to gravity is considered to be the primary cause of the high T 1 value in the gastrocnemius of normal females. The presence of the degenerating muscle fibers are presumed responsible for the high T 1 value and low BWF in the proximal muscles of DMD carriers. (author)

  10. NMR-CT in muscular disorders

    International Nuclear Information System (INIS)

    Matsumura, Kiichiro; Nakano, Imaharu; Ikehira, Hiroo; Fukuda, Nobuo; Tateno, Yukio.

    1986-01-01

    Proton NMR-CT (magnetic field strength 0.1 Tesla, resonant frequency 4.5 MHz) was performed in 15 normal (NC) and 20 Duchenne muscular dystrophy (DMD) males. The age ranged from 3 to 47 years for the NC males, and 1 to 14 years for the DMD males. In the DMD group there were one subclinical stage, 4 stage 1, 6 stage 2, 4 stage 3, and 5 stage 5 or higher patients. T 1 (longitudinal relaxation) images were obtained for three slices at the buttock, midthigh, and calf levels. The T 1 values were measured for the medial portion of the gluteus maximus, the vastus lateralis of the quadriceps femoris, the adductors, the sartorius, the gracilis, and the gastrocnemius muscles. Bound water fraction (BWF) was calculated from Fullerton's equation based on the fast diffusion model. The following results were obtained: (1) In the NC group, muscle T 1 values declined gradually with maturation under the age of 10, and became constant beyond that. The average T 1 value was 280 ms for the age group between 3 and 6 years, 270 ms for 7 and 10 years, and 260 ms for those older than 10 years. (2) Muscle BWF increased with maturation in the NC group. (3) In the DMD group, T 1 values were initially higher than normal (300 ms), declined rapidly with the progress of the disease, and reached the same low level as the subcutaneous fat (190 ms). (4) This decrease of T 1 value in DMD was not uniform for all muscles, being most prominent in the gluteus maximus and least so in the sartorius and gracilis. (5) In the early stages of DMD, the BWF was lower than normal. (J.P.N.)

  11. Timing and related artifacts in multidimensional NMR

    International Nuclear Information System (INIS)

    Marion, Dominique

    2012-01-01

    The information content of multidimensional NMR spectra is limited by the presence of several kinds of artifacts that originate from incorrect timing of evolution periods. The objective of this review is to provide tools for successful implementation of published pulse sequences, in which timing and pulse compensations are often implicit. We will analyze the constraints set by the use of Fourier transformation, the spin precession during rectangular or shaped pulses, the Bloch-Siegert effects due to pulse on other spins and the delay introduced by the filters for the acquisition dimension. A frequency dependent phase correction or an incorrect scaling of the first data point leads to baseline offsets or curvature due to the properties of the Fourier transform. Because any r.f. pulse has a finite length, chemical shift is always active during excitation, flip-back, inversion, and refocusing pulses. Rectangular or selective shaped pulses can be split into three periods: an ideal rotation surrounded by two chemical shift evolution periods, which should be subtracted from the adjacent delays to avoid linear phase correction. Bloch-Siegert effects originate from irradiation at frequencies near those observed in the spectrum and can lead to phase or frequency shifts. They can be minimized by simultaneous irradiation on both sides of the observed spins. In terms of timing, the very end of the pulse sequence the acquisition behaves differently since the data are filtered by either analog or digital means. This additional delay is filter and spectrometer specific and should be tuned to minimize the required phase correction. Combined together, all these adjustments lead to perfectly phased spectra with flat baseline and no peak shifts or distortion. (author)

  12. 31P NMR saturation-transfer and 13C NMR kinetic studies of glycolytic regulation during anaerobic and aerobic glycolysis

    International Nuclear Information System (INIS)

    Campbell-Burk, S.L.; den Hollander, J.A.; Alger, J.R.; Shulman, R.G.

    1987-01-01

    31 P NMR saturation-transfer techniques have been employed in glucose-gown derepressed yeast to determine unidirectional fluxes in the upper part of the Embden-Meyerhof-Parnas pathway. The experiments were performed during anaerobic and aerobic glycolysis by saturating the ATP/sub γ/ resonances and monitoring changes in the phosphomonoester signals from glucose 6-phosphate and fructose 1,6-bisphosphate. These experiments were supplemented with 13 C NMR measurements of glucose utilization rates and 13 C NMR label distribution studies. Combined with data obtained previously from radioisotope measurement, these 31 P and 13 C NMR kinetic studies allowed estimation of the net glycolytic flow in addition to relative flows through phosphofructokinase (PFK) and Fru-1,6-P 2 ase during anaerobic and aerobic glycolysis. The 31 P NMR saturation-transfer results are consistent with previous results obtained from measurements of metabolite levels, radioisotope data, and 13 C NMR studies, providing additional support for in vivo measurement of the flows during glycolysis

  13. Whole-core analysis by 13C NMR

    International Nuclear Information System (INIS)

    Vinegar, H.J.; Tutunjian, P.N.; Edelstein, W.A.; Roemer, P.B.

    1991-01-01

    This paper reports on a whole-core nuclear magnetic resonance (NMR) system that was used to obtain natural abundance 13 C spectra. The system enables rapid, nondestructive measurements of bulk volume of movable oil, aliphatic/aromatic ratio, oil viscosity, and organic vs. carbonate carbon. 13 C NMR can be used in cores where the 1 H NMR spectrum is too broad to resolve oil and water resonances separately. A 5 1/4-in. 13 C/ 1 H NMR coil was installed on a General Electric (GE) CSI-2T NMR imager/spectrometer. With a 4-in.-OD whole core, good 13 C signal/noise ratio (SNR) is obtained within minutes, while 1 H spectra are obtained in seconds. NMR measurements have been made of the 13 C and 1 H density of crude oils with a wide range of API gravities. For light- and medium-gravity oils, the 13 C and 1 H signal per unit volume is constant within about 3.5%. For heavy crudes, the 13 C and 1 H density measured by NMR is reduced by the shortening of spin-spin relaxation time. 13 C and 1 H NMR spin-lattice relaxation times were measured on a suite of Cannon viscosity standards, crude oils (4 to 60 degrees API), and alkanes (C 5 through C 16 ) with viscosities at 77 degrees F ranging from 0.5 cp to 2.5 x 10 7 cp. The 13 C and 1 H relaxation times show a similar correlation with viscosity from which oil viscosity can be estimated accurately for viscosities up to 100 cp. The 13 C surface relaxation rate for oils on water-wet rocks is very low. Nonproton decoupled 13 C NMR is shown to be insensitive to kerogen; thus, 13 C NMR measures only the movable hydrocarbon content of the cores. In carbonates, the 13 C spectrum also contains a carbonate powder pattern useful in quantifying inorganic carbon and distinguishing organic from carbonate carbon

  14. Accurate, fully-automated NMR spectral profiling for metabolomics.

    Directory of Open Access Journals (Sweden)

    Siamak Ravanbakhsh

    Full Text Available Many diseases cause significant changes to the concentrations of small molecules (a.k.a. metabolites that appear in a person's biofluids, which means such diseases can often be readily detected from a person's "metabolic profile"-i.e., the list of concentrations of those metabolites. This information can be extracted from a biofluids Nuclear Magnetic Resonance (NMR spectrum. However, due to its complexity, NMR spectral profiling has remained manual, resulting in slow, expensive and error-prone procedures that have hindered clinical and industrial adoption of metabolomics via NMR. This paper presents a system, BAYESIL, which can quickly, accurately, and autonomously produce a person's metabolic profile. Given a 1D 1H NMR spectrum of a complex biofluid (specifically serum or cerebrospinal fluid, BAYESIL can automatically determine the metabolic profile. This requires first performing several spectral processing steps, then matching the resulting spectrum against a reference compound library, which contains the "signatures" of each relevant metabolite. BAYESIL views spectral matching as an inference problem within a probabilistic graphical model that rapidly approximates the most probable metabolic profile. Our extensive studies on a diverse set of complex mixtures including real biological samples (serum and CSF, defined mixtures and realistic computer generated spectra; involving > 50 compounds, show that BAYESIL can autonomously find the concentration of NMR-detectable metabolites accurately (~ 90% correct identification and ~ 10% quantification error, in less than 5 minutes on a single CPU. These results demonstrate that BAYESIL is the first fully-automatic publicly-accessible system that provides quantitative NMR spectral profiling effectively-with an accuracy on these biofluids that meets or exceeds the performance of trained experts. We anticipate this tool will usher in high-throughput metabolomics and enable a wealth of new applications of

  15. Comparing pharmacophore models derived from crystallography and NMR ensembles

    Science.gov (United States)

    Ghanakota, Phani; Carlson, Heather A.

    2017-11-01

    NMR and X-ray crystallography are the two most widely used methods for determining protein structures. Our previous study examining NMR versus X-Ray sources of protein conformations showed improved performance with NMR structures when used in our Multiple Protein Structures (MPS) method for receptor-based pharmacophores (Damm, Carlson, J Am Chem Soc 129:8225-8235, 2007). However, that work was based on a single test case, HIV-1 protease, because of the rich data available for that system. New data for more systems are available now, which calls for further examination of the effect of different sources of protein conformations. The MPS technique was applied to Growth factor receptor bound protein 2 (Grb2), Src SH2 homology domain (Src-SH2), FK506-binding protein 1A (FKBP12), and Peroxisome proliferator-activated receptor-γ (PPAR-γ). Pharmacophore models from both crystal and NMR ensembles were able to discriminate between high-affinity, low-affinity, and decoy molecules. As we found in our original study, NMR models showed optimal performance when all elements were used. The crystal models had more pharmacophore elements compared to their NMR counterparts. The crystal-based models exhibited optimum performance only when pharmacophore elements were dropped. This supports our assertion that the higher flexibility in NMR ensembles helps focus the models on the most essential interactions with the protein. Our studies suggest that the "extra" pharmacophore elements seen at the periphery in X-ray models arise as a result of decreased protein flexibility and make very little contribution to model performance.

  16. A tracked approach for automated NMR assignments in proteins (TATAPRO)

    Energy Technology Data Exchange (ETDEWEB)

    Atreya, H.S.; Sahu, S.C.; Chary, K.V.R.; Govil, Girjesh [Tata Institute of Fundamental Research, Department of Chemical Sciences (India)

    2000-06-15

    A novel automated approach for the sequence specific NMR assignments of {sup 1}H{sup N}, {sup 13}C{sup {alpha}}, {sup 13}C{sup {beta}}, {sup 13}C'/{sup 1}H{sup {alpha}} and {sup 15}N spins in proteins, using triple resonance experimental data, is presented. The algorithm, TATAPRO (Tracked AuTomated Assignments in Proteins) utilizes the protein primary sequence and peak lists from a set of triple resonance spectra which correlate {sup 1}H{sup N} and {sup 15}N chemical shifts with those of {sup 13}C{sup {alpha}}, {sup 13}C{sup {beta}} and {sup 13}C'/{sup 1}H{sup {alpha}}. The information derived from such correlations is used to create a 'master{sub l}ist' consisting of all possible sets of {sup 1}H{sup N}{sub i}, {sup 15}N{sub i}, {sup 13}C{sup {alpha}}{sub i}, {sup 13}C{sup {beta}}{sub i}, {sup 13}C'{sub i}/{sup 1}H{sup {alpha}}{sub i}, {sup 13}C{sup {alpha}}{sub i-1}, {sup 13}C{sup {beta}}{sub i-1} and {sup 13}C'{sub i-1}/ {sup 1}H{sup {alpha}}{sub i-1} chemical shifts. On the basis of an extensive statistical analysis of {sup 13}C{sup {alpha}} and {sup 13}C{sup {beta}} chemical shift data of proteins derived from the BioMagResBank (BMRB), it is shown that the 20 amino acid residues can be grouped into eight distinct categories, each of which is assigned a unique two-digit code. Such a code is used to tag individual sets of chemical shifts in the master{sub l}ist and also to translate the protein primary sequence into an array called pps{sub a}rray. The program then uses the master{sub l}ist to search for neighbouring partners of a given amino acid residue along the polypeptide chain and sequentially assigns a maximum possible stretch of residues on either side. While doing so, each assigned residue is tracked in an array called assig{sub a}rray, with the two-digit code assigned earlier. The assig{sub a}rray is then mapped onto the pps{sub a}rray for sequence specific resonance assignment. The program has been tested using

  17. 1H-NMR, 1H-NMR T2-edited, and 2D-NMR in bipolar disorder metabolic profiling.

    Science.gov (United States)

    Sethi, Sumit; Pedrini, Mariana; Rizzo, Lucas B; Zeni-Graiff, Maiara; Mas, Caroline Dal; Cassinelli, Ana Cláudia; Noto, Mariane N; Asevedo, Elson; Cordeiro, Quirino; Pontes, João G M; Brasil, Antonio J M; Lacerda, Acioly; Hayashi, Mirian A F; Poppi, Ronei; Tasic, Ljubica; Brietzke, Elisa

    2017-12-01

    The objective of this study was to identify molecular alterations in the human blood serum related to bipolar disorder, using nuclear magnetic resonance (NMR) spectroscopy and chemometrics. Metabolomic profiling, employing 1 H-NMR, 1 H-NMR T 2 -edited, and 2D-NMR spectroscopy and chemometrics of human blood serum samples from patients with bipolar disorder (n = 26) compared with healthy volunteers (n = 50) was performed. The investigated groups presented distinct metabolic profiles, in which the main differential metabolites found in the serum sample of bipolar disorder patients compared with those from controls were lipids, lipid metabolism-related molecules (choline, myo-inositol), and some amino acids (N-acetyl-L-phenyl alanine, N-acetyl-L-aspartyl-L-glutamic acid, L-glutamine). In addition, amygdalin, α-ketoglutaric acid, and lipoamide, among other compounds, were also present or were significantly altered in the serum of bipolar disorder patients. The data presented herein suggest that some of these metabolites differentially distributed between the groups studied may be directly related to the bipolar disorder pathophysiology. The strategy employed here showed significant potential for exploring pathophysiological features and molecular pathways involved in bipolar disorder. Thus, our findings may contribute to pave the way for future studies aiming at identifying important potential biomarkers for bipolar disorder diagnosis or progression follow-up.

  18. Metabolic Profiling and Classification of Propolis Samples from Southern Brazil: An NMR-Based Platform Coupled with Machine Learning.

    Science.gov (United States)

    Maraschin, Marcelo; Somensi-Zeggio, Amélia; Oliveira, Simone K; Kuhnen, Shirley; Tomazzoli, Maíra M; Raguzzoni, Josiane C; Zeri, Ana C M; Carreira, Rafael; Correia, Sara; Costa, Christopher; Rocha, Miguel

    2016-01-22

    The chemical composition of propolis is affected by environmental factors and harvest season, making it difficult to standardize its extracts for medicinal usage. By detecting a typical chemical profile associated with propolis from a specific production region or season, certain types of propolis may be used to obtain a specific pharmacological activity. In this study, propolis from three agroecological regions (plain, plateau, and highlands) from southern Brazil, collected over the four seasons of 2010, were investigated through a novel NMR-based metabolomics data analysis workflow. Chemometrics and machine learning algorithms (PLS-DA and RF), including methods to estimate variable importance in classification, were used in this study. The machine learning and feature selection methods permitted construction of models for propolis sample classification with high accuracy (>75%, reaching ∼90% in the best case), better discriminating samples regarding their collection seasons comparatively to the harvest regions. PLS-DA and RF allowed the identification of biomarkers for sample discrimination, expanding the set of discriminating features and adding relevant information for the identification of the class-determining metabolites. The NMR-based metabolomics analytical platform, coupled to bioinformatic tools, allowed characterization and classification of Brazilian propolis samples regarding the metabolite signature of important compounds, i.e., chemical fingerprint, harvest seasons, and production regions.

  19. Application of fluorine NMR for structure identification of steroids.

    Science.gov (United States)

    Ampt, Kirsten A M; Aspers, Ruud L E G; Jaeger, Martin; Geutjes, Pepijn E T J; Honing, Maarten; Wijmenga, Sybren S

    2011-05-01

    Fluorinated steroids were examined using 1D and 2D homo- and heteronuclear (19)F NMR, such as (19)F-(1) H and (19)F-(13)C. The utilization of fluorine NMR accounted for spectral simplification and resulted in a straightforward pathway for the determination of structures including the configuration of these compounds; these steroids present an illustrative example for other types of fluorinated compounds, which are increasingly encountered in drug discovery. The potential of (19)F NMR is elaborated on in detail for two compounds containing diastereotopic fluorines with different coupling patterns. The analysis of the coupling patterns and the through-space interactions resulted in the determination of the structure and configuration. Heteronuclear correlation experiments, i.e. (19)F-(1)H HETCOR, (19)F-(13)C HMQC and HMBC, and (19)F-(1)H HOESY, were applied to determine first the relative stereochemistry and then the molecular configuration at C4 and C5 of a steroidal compound bearing a fused three-membered ring with two fluorine substituents. These examples proved (19)F NMR to be a useful addition to the extensively used (1)H and (13)C NMR within structure elucidation and configuration determination of small molecules. Copyright © 2011 John Wiley & Sons, Ltd.

  20. Theoretical Modeling of 99 Tc NMR Chemical Shifts

    Energy Technology Data Exchange (ETDEWEB)

    Hall, Gabriel B.; Andersen, Amity; Washton, Nancy M.; Chatterjee, Sayandev; Levitskaia, Tatiana G.

    2016-09-06

    Technetium (Tc) displays a rich chemistry due to the wide range of oxidation states (from -I to +VII) and ability to form coordination compounds. Determination of Tc speciation in complex mixtures is a major challenge, and 99Tc NMR spec-troscopy is widely used to probe chemical environments of Tc in odd oxidation states. However interpretation of the 99Tc NMR data is hindered by the lack of reference compounds. DFT computations can help fill this gap, but to date few com-putational studies have focused on 99Tc NMR of compounds and complexes. This work systematically evaluates the inclu-sion small percentages of Hartree-Fock exchange correlation and relativistic effects in DFT computations to support in-terpretation of the 99Tc NMR spectra. Hybrid functionals are found to perform better than their pure GGA counterparts, and non-relativistic calculations have been found to generally show a lower mean absolute deviation from experiment. Overall non-relativistic PBE0 and B3PW91 calculations are found to most accurately predict 99Tc NMR chemical shifts.

  1. Chirp echo Fourier transform EPR-detected NMR

    Science.gov (United States)

    Wili, Nino; Jeschke, Gunnar

    2018-04-01

    A new ultra-wide band (UWB) pulse EPR method is introduced for observing all nuclear frequencies of a paramagnetic center in a single shot. It is based on burning spectral holes with a high turning angle (HTA) pulse that excites forbidden transitions and subsequent detection of the hole pattern by a chirp echo. We term this method Chirp Echo Epr SpectroscopY (CHEESY)-detected NMR. The approach is a revival of FT EPR-detected NMR. It yields similar spectra and the same type of information as electron-electron double resonance (ELDOR)-detected NMR, but with a multiplex advantage. We apply CHEESY-detected NMR in Q band to nitroxides and correlate the hyperfine spectrum to the EPR spectrum by varying the frequency of the HTA pulse. Furthermore, a selective π pulse before the HTA pulse allows for detecting hyperfine sublevel correlations between transitions of one nucleus and for elucidating the coupling regime, the same information as revealed by the HYSCORE experiment. This is demonstrated on hexaaquamanganese(II). We expect that CHEESY-detected NMR is generally applicable to disordered systems and that our results further motivate the development of EPR spectrometers capable of coherent UWB excitation and detection, especially at higher fields and frequencies.

  2. The GNAT: A new tool for processing NMR data.

    Science.gov (United States)

    Castañar, Laura; Poggetto, Guilherme Dal; Colbourne, Adam A; Morris, Gareth A; Nilsson, Mathias

    2018-02-02

    The GNAT (General NMR Analysis Toolbox) is a free and open-source software package for processing, visualising, and analysing NMR data. It supersedes the popular DOSY Toolbox, which has a narrower focus on diffusion NMR. Data import of most common formats from the major NMR platforms is supported, as well as a GNAT generic format. Key basic processing of NMR data (e.g., Fourier transformation, baseline correction, and phasing) is catered for within the program, as well as more advanced techniques (e.g., reference deconvolution and pure shift FID reconstruction). Analysis tools include DOSY and SCORE for diffusion data, ROSY T 1 /T 2 estimation for relaxation data, and PARAFAC for multilinear analysis. The GNAT is written for the MATLAB® language and comes with a user-friendly graphical user interface. The standard version is intended to run with a MATLAB installation, but completely free-standing compiled versions for Windows, Mac, and Linux are also freely available. © 2018 The Authors Magnetic Resonance in Chemistry Published by John Wiley & Sons Ltd.

  3. Time domain NMR evaluation of poly(vinyl alcohol) xerogels

    Energy Technology Data Exchange (ETDEWEB)

    Rodrigues, Elton Jorge da Rocha; Cavalcante, Maxwell de Paula; Tavares, Maria Ines Bruno, E-mail: mibt@ima.ufrj.br [Universidade Federal do Rio de Janeiro (IMA/UFRJ), Rio de Janeiro, RJ (Brazil). Centro de Tecnologia. Instituto de Macromoleculas Professora Eloisa Mano

    2016-05-15

    Poly(vinyl alcohol) (PVA)-based chemically cross-linked xerogels, both neat and loaded with nanoparticulate hydrophilic silica (SiO{sub 2}), were obtained and characterized mainly through time domain NMR experiments (TD-NMR). Fourier-transform infrared (FT-IR) and wide angle X-ray diffraction (WAXD) analyses were employed as secondary methods. TD-NMR, through the interpretation of the spin-lattice relaxation constant values and related information, showed both cross-linking and nanoparticle influences on PVA matrix. SiO{sub 2} does not interact chemically with the PVA chains, but has effect on its molecular mobility, as investigated via TD-NMR. Apparent energy of activation, spin-lattice time constant and size of spin domains in the sample have almost linear dependence with the degree of cross-linking of the PVA and are affected by the addition of SiO{sub 2}. These three parameters were derived from a single set of TD-NMR experiments, which demonstrates the versatility of the technique for characterization of inorganic-organic hybrid xerogels, an important class of materials. (author)

  4. Selected topics in solution-phase biomolecular NMR spectroscopy

    Science.gov (United States)

    Kay, Lewis E.; Frydman, Lucio

    2017-05-01

    Solution bio-NMR spectroscopy continues to enjoy a preeminent role as an important tool in elucidating the structure and dynamics of a range of important biomolecules and in relating these to function. Equally impressive is how NMR continues to 'reinvent' itself through the efforts of many brilliant practitioners who ask increasingly demanding and increasingly biologically relevant questions. The ability to manipulate spin Hamiltonians - almost at will - to dissect the information of interest contributes to the success of the endeavor and ensures that the NMR technology will be well poised to contribute to as yet unknown frontiers in the future. As a tribute to the versatility of solution NMR in biomolecular studies and to the continued rapid advances in the field we present a Virtual Special Issue (VSI) that includes over 40 articles on various aspects of solution-state biomolecular NMR that have been published in the Journal of Magnetic Resonance in the past 7 years. These, in total, help celebrate the achievements of this vibrant field.

  5. High resolution deuterium NMR studies of bacterial metabolism

    International Nuclear Information System (INIS)

    Aguayo, J.B.; Gamcsik, M.P.; Dick, J.D.

    1988-01-01

    High resolution deuterium NMR spectra were obtained from suspensions of five bacterial strains: Escherichia coli, Clostridium perfringens, Klebsiella pneumoniae, Proteus mirabilis, and Staphylococcus aureus. Deuterium-labeled D-glucose at C-1, C-2, and C-6 was used to monitor dynamically anaerobic metabolism. The flux of glucose through the various bacterial metabolic pathways could be determined by following the disappearance of glucose and the appearance of the major end products in the 2H NMR spectrum. The presence of both labeled and unlabeled metabolites could be detected using 1H NMR spectroscopy since the proton resonances in the labeled species are shifted upfield due to an isotopic chemical shift effect. The 1H-1H scalar coupling observed in both the 2H and 1H NMR spectra was used to assign definitively the resonances of labeled species. An increase in the intensity of natural abundance deuterium signal of water can be used to monitor pathways in which a deuteron is lost from the labeled metabolite. The steps in which label loss can occur are outlined, and the influence these processes have on the ability of 2H NMR spectroscopy to monitor metabolism are assessed

  6. NMR Characterization of Flavanone Naringenin 7-O-Glycoside Diastereomer

    Directory of Open Access Journals (Sweden)

    SUN Li-juan

    2017-12-01

    Full Text Available To discriminate R and S flavanone glycoside using NMR, the mixture of R and S naringenin 7-O-glycoside was first isolated from Gleditsia sinensis. 1H and 13C NMR data of the mixture were recorded with 1H NMR, 13C NMR, 1H-1H COSY, 1H-13C HSQC and 1H-13C HMBC in DMSO-d6 solution. The two diastereomers were then separated with chiral chromatographic isolation, with their absolute configurations determined by circular dichroism. To avoid the disturbance of protons from glucose residues to dihydroflavonoid, 1H NMR spectra were acquired for pure R and S naringenin 7-O-glycoside and their mixture in CD3CN. The two diastereomers showed the largest proton chemical shift differences at the end group of glucose residue (H-1" with a chemical shift difference of 9.4 Hz. The OH-5 proton showed a chemical shift difference of 5.8 Hz. The chemical shift of the three protons on ring C were all influenced by configuration.

  7. Study of cultured fibroblasts in vivo using NMR

    Energy Technology Data Exchange (ETDEWEB)

    Karczmar, G.S.

    1984-08-01

    The goal was to study the compartmentation of phosphorylated glycolytic intermediates in intact Chicken Embryo Fibroblasts (CEFs) using /sup 31/P NMR at 109 MHz. A technique for maintaining functional cells at high densities in an NMR magnet is described. Signals were detected from cytoplasmic inorganic phosphate (P/sub i/), ATP, NAD, NADH, phosphorylcholine and phosphorylethanolamine. The effect of external glucose on cytoplasmic pools of phosphates was studied. When cells were perfused with glucose-free medium the rate of glycolysis decreased, the amplitudes of the ATP resonances decreased, and the P/sub i/ intensity increased. The quantity of NMR-detectable P/sub i/ produced was significantly greater than the quantity of NMR-detectable ATP which was lost. Experiments with /sup 32/P labeled P/sub i/ showed that as the concentration of glucose in the medium was increase, the amount of phosphate sequestered in the cells increased. We conclude that there is a pool of P/sub i/ which is not detected by high resolution NMR and that the size of this pool increases as the rate of glycolysis increase. Longtitudinal relaxation times of intracellular phosphates in normal, transformed, and primary CEFs were measured. The results demonstrate that relaxation times of phosphates are sensitive to structural and metabolic changes which occur when cells are grown in culture. 59 references. 31 figures.

  8. Recovery of Underwater Resonances by Magnetization Transferred NMR Spectroscopy (RECUR-NMR)

    Science.gov (United States)

    Liu, Maili; Tang, Huiru; Nicholson, Jeremy K.; Lindon, John C.

    2001-11-01

    A method for detecting small molecule NMR resonances under a water peak in biological samples is presented. After high-efficiency solvent suppression using double WATERGATE, either a TOCSY- or ROESY-based coherence transfer sequence is applied to reestablish the resonances close to, or under, water through magnetization transfer using scalar or dipolar coupling, respectively. The use of the TOCSY and ROESY methods ensures an in-phase magnetization transfer, which makes the new approach readily extended for the measurement of transverse relaxation times, internuclear ROEs, and ROE buildup rates. An extension of the new approach for J-resolved spectroscopy is also presented and tested using a sample of human blood plasma.

  9. [Monitoring of chemical components with different color traits of Tussilago farfara using NMR-based metabolomics].

    Science.gov (United States)

    Mi, Xi; Li, Zhen-yu; Qin, Xue-mei; Zhang, Li-zeng

    2013-11-01

    The quality and grade of traditional Chinese medicinal herbs were assessed by their characteristics traditionally. According to traditional experience, the quality of the purple Flos Farfarae is better than that of yellow buds. NMR-based metabolomic approach combined with significant analysis of microarray (SAM) and Spearman rank correlation analysis were used to investigate the different metabolites of the Flos Farfarae with different color feature. Principal component analysis (PCA) showed clear distinction between the purple and yellow flower buds of Tussilago farfara. The S-plot of orthogonal PLS-DA (OPLS-DA) and t test revealed that the levels of threonine, proline, phosphatidylcholine, creatinine, 4, 5-dicaffeoylquinic acid, rutin, caffeic acid, kaempferol analogues, and tussilagone were higher in the purple flower buds than that in the yellow buds, in agreement with the results of SAM and Spearman rank correlation analysis. The results confirmed the traditional medication experience that "purple flower bud is better than the yellow ones", and provide a scientific basis for assessing the quality of Flos Farfarae by the color features.

  10. Harvest year effects on Apulian EVOOs evaluated by1H NMR based metabolomics.

    Science.gov (United States)

    Girelli, Chiara R; Del Coco, Laura; Papadia, Paride; De Pascali, Sandra A; Fanizzi, Francesco P

    2016-01-01

    Nine hundred extra virgin olive oils (EVOO) were extracted from individual olive trees of four olive cultivars (Coratina, Cima di Mola, Ogliarola, Peranzana), originating from the provinces of Bari and Foggia (Apulia region, Southern Italy) and collected during two consecutive harvesting seasons (2013/14 and 2014/15). Following genetic identification of individual olive trees, a detailed Apulian EVOO NMR database was built using 900 oils samples obtained from 900 cultivar certified single trees. A study on the olive oil lipid profile was carried out by statistical multivariate analysis (Principal Component Analysis, PCA, Partial Least-Squares Discriminant Analysis, PLS-DA, Orthogonal Partial Least-Squares Discriminant Analysis, OPLS-DA). Influence of cultivar and weather conditions, such as the summer rainfall, on the oil metabolic profile have been evaluated. Mahalanobis distances and J 2 criterion have been measured to assess the quality of resulting scores clusters for each cultivar in the two harvesting campaigns. The four studied cultivars showed non homogeneous behavior. Notwithstanding the geographical spread and the wide number of samples, Coratina showed a consistent behavior of its metabolic profile in the two considered harvests. Among the other three Peranzana showed the second more consistent behavior, while Cima di Mola and Ogliarola having the biggest change over the two years.

  11. De novo protein structure determination using sparse NMR data

    International Nuclear Information System (INIS)

    Bowers, Peter M.; Strauss, Charlie E.M.; Baker, David

    2000-01-01

    We describe a method for generating moderate to high-resolution protein structures using limited NMR data combined with the ab initio protein structure prediction method Rosetta. Peptide fragments are selected from proteins of known structure based on sequence similarity and consistency with chemical shift and NOE data. Models are built from these fragments by minimizing an energy function that favors hydrophobic burial, strand pairing, and satisfaction of NOE constraints. Models generated using this procedure with ∼1 NOE constraint per residue are in some cases closer to the corresponding X-ray structures than the published NMR solution structures. The method requires only the sparse constraints available during initial stages of NMR structure determination, and thus holds promise for increasing the speed with which protein solution structures can be determined

  12. Applications of saturation transfer difference NMR in biological systems.

    Science.gov (United States)

    Bhunia, Anirban; Bhattacharjya, Surajit; Chatterjee, Subhrangsu

    2012-05-01

    The method of saturation transfer difference (STD) nuclear magnetic resonance (NMR) is an indispensable NMR tool in drug discovery. It identifies binding epitope(s) at the atomic resolution of small molecule ligands (e.g. organic drugs, peptides and oligosaccharides), while interacting with their receptors, such as proteins and/or nucleic acids. The method is widely used to screen active drug molecules, simultaneously ranking them in a qualitative way. STD NMR is highly successful for a variety of high molecular weight systems, such as whole viruses, platelets, intact cells, lipopolysaccharide micelles, membrane proteins, recombinant proteins and dispersion pigments. Modifications of STD pulse programs using (13)C and (15)N nuclei are now used to overcome the signal overlapping that occurs with more complex structures. Copyright © 2011 Elsevier Ltd. All rights reserved.

  13. NMRFx Processor: a cross-platform NMR data processing program

    International Nuclear Information System (INIS)

    Norris, Michael; Fetler, Bayard; Marchant, Jan; Johnson, Bruce A.

    2016-01-01

    NMRFx Processor is a new program for the processing of NMR data. Written in the Java programming language, NMRFx Processor is a cross-platform application and runs on Linux, Mac OS X and Windows operating systems. The application can be run in both a graphical user interface (GUI) mode and from the command line. Processing scripts are written in the Python programming language and executed so that the low-level Java commands are automatically run in parallel on computers with multiple cores or CPUs. Processing scripts can be generated automatically from the parameters of NMR experiments or interactively constructed in the GUI. A wide variety of processing operations are provided, including methods for processing of non-uniformly sampled datasets using iterative soft thresholding. The interactive GUI also enables the use of the program as an educational tool for teaching basic and advanced techniques in NMR data analysis.

  14. Experimental demonstration of quantum contextuality on an NMR qutrit

    International Nuclear Information System (INIS)

    Dogra, Shruti; Dorai, Kavita; Arvind

    2016-01-01

    We experimentally test quantum contextuality of a single qutrit using NMR. The contextuality inequalities based on nine observables developed by Kurzynski et al. are first reformulated in terms of traceless observables which can be measured in an NMR experiment. These inequalities reveal the contextuality of almost all single-qutrit states. We demonstrate the violation of the inequality on four different initial states of a spin-1 deuterium nucleus oriented in a liquid crystal matrix, and follow the violation as the states evolve in time. We also describe and experimentally perform a single-shot test of contextuality for a subclass of qutrit states whose density matrix is diagonal in the energy basis. - Highlights: • A contextuality inequality for a single qutrit was designed using traceless observables. • The violation of the inequality was experimentally demonstrated using NMR. • A single-shot test was experimentally performed for a subclass of diagonal qutrit states.

  15. NMR imaging of cell phone radiation absorption in brain tissue

    Science.gov (United States)

    Gultekin, David H.; Moeller, Lothar

    2013-01-01

    A method is described for measuring absorbed electromagnetic energy radiated from cell phone antennae into ex vivo brain tissue. NMR images the 3D thermal dynamics inside ex vivo bovine brain tissue and equivalent gel under exposure to power and irradiation time-varying radio frequency (RF) fields. The absorbed RF energy in brain tissue converts into Joule heat and affects the nuclear magnetic shielding and the Larmor precession. The resultant temperature increase is measured by the resonance frequency shift of hydrogen protons in brain tissue. This proposed application of NMR thermometry offers sufficient spatial and temporal resolution to characterize the hot spots from absorbed cell phone radiation in aqueous media and biological tissues. Specific absorption rate measurements averaged over 1 mg and 10 s in the brain tissue cover the total absorption volume. Reference measurements with fiber optic temperature sensors confirm the accuracy of the NMR thermometry. PMID:23248293

  16. NMRFx Processor: a cross-platform NMR data processing program.

    Science.gov (United States)

    Norris, Michael; Fetler, Bayard; Marchant, Jan; Johnson, Bruce A

    2016-08-01

    NMRFx Processor is a new program for the processing of NMR data. Written in the Java programming language, NMRFx Processor is a cross-platform application and runs on Linux, Mac OS X and Windows operating systems. The application can be run in both a graphical user interface (GUI) mode and from the command line. Processing scripts are written in the Python programming language and executed so that the low-level Java commands are automatically run in parallel on computers with multiple cores or CPUs. Processing scripts can be generated automatically from the parameters of NMR experiments or interactively constructed in the GUI. A wide variety of processing operations are provided, including methods for processing of non-uniformly sampled datasets using iterative soft thresholding. The interactive GUI also enables the use of the program as an educational tool for teaching basic and advanced techniques in NMR data analysis.

  17. NMR investigation of actinide (4) beta-diketonates

    International Nuclear Information System (INIS)

    Shcherbakova, L.L.; Mishin, V.Ya.; Rubtsov, E.M.

    1984-01-01

    NMR spectra of dipivaloylmethanates (DPM) of tetravalent thorium, uranium, neptunium and plutonium in various solvents in the 153-353 K temperature range have been studied. The mentioned coordination compounds, as well as acetylacetonates, in solution have coordination number eight and do not form solvates with polar molecules. They are stable to hydrolysis and to moderate radiation loads. In the case of uranium- and neptunium compounds a photochemical instability is detected, which could be used for synthesis of previously unknown actinyl dipivaloylmethanates. According to low-temperature NMR spectra two types of stoichiometric softness of the compounds studied are found. A problem of contact and pseudocontact contributions to the paramagnetic shifts in actinide (4) β-diketonates is discussed. An exact characteristic behaviour of the NMR-shifts of signals of DPM tret-butyl groups of the β-diketonates under considerafion is of interest from the analytical viewpoint

  18. The installation of a commercial resistive NMR imager

    International Nuclear Information System (INIS)

    Smith, M.A.; Best, J.J.K.; Douglas, R.H.B.; Kean, D.M.

    1984-01-01

    It has been demonstrated that a relatively low-cost resistive NMR imager can be installed in a normal hospital environment without many major or expensive modifications. The magnet can be adjusted to give adequate uniformity and there is sufficient RF shielding to give good quality clinical images. The fringe field of the magnet of this system, which operates at the lowest field strength of any commercial NMR imager, does not present a problem to imaging unit staff. The long term reliability and detailed specifications with regard to image quality have yet to be determined. These will be determined whilst the imager is being used for clinical studies as part of the national clinical evaluation of NMR imaging supported by the Medical Research Council. (author)

  19. NMR-Metabolic Methodology in the Study of GM Foods

    Directory of Open Access Journals (Sweden)

    Irene D’Amico

    2010-01-01

    Full Text Available The 1H-NMR methodology used in the study of genetically modified (GM foods is discussed. Transgenic lettuce (Lactuca sativa cv "Luxor" over-expressing the Arabidopsis KNAT1 gene is presented as a case study. Twenty-two water-soluble metabolites (amino acids, organic acids, sugars present in leaves of conventional and GM lettuce were monitored by NMR and quantified at two developmental stages. The NMR spectra did not reveal any difference in metabolite composition between the GM lettuce and the wild type counterpart. Statistical analyses of metabolite variables highlighted metabolism variation as a function of leaf development as well as the transgene. A main effect of the transgene was in altering sugar metabolism.

  20. Ligand screening by saturation-transfer difference (STD) NMR spectroscopy.

    Energy Technology Data Exchange (ETDEWEB)

    Krishnan, V V

    2005-04-26

    NMR based methods to screen for high-affinity ligands have become an indispensable tool for designing rationalized drugs, as these offer a combination of good experimental design of the screening process and data interpretation methods, which together provide unprecedented information on the complex nature of protein-ligand interactions. These methods rely on measuring direct changes in the spectral parameters, that are often simpler than the complex experimental procedures used to study structure and dynamics of proteins. The goal of this review article is to provide the basic details of NMR based ligand-screening methods, with particular focus on the saturation transfer difference (STD) experiment. In addition, we provide an overview of other NMR experimental methods and a practical guide on how to go about designing and implementing them.