Ingredient classification according to the digestible amino acid profile: an exploratory analysis

This study aimed: 1) to classify ingredients according to the digestible amino acid (AA) profile; 2) to determine ingredients with AA profile closer to the ideal for broiler chickens; and 3) to compare digestible AA profiles from simulated diets with the ideal protein profile. The digestible AA levels of 30 ingredients were compiled from the literature and presented as percentages of lysine according to the ideal protein concept. Cluster and principal component analyses (exploratory analyses) were used to compose and describe groups of ingredients according to AA profiles. Four ingredient groups were identified by cluster analysis, and the classification of the ingredients within each of these groups was obtained from a principal component analysis, showing 11 classes of ingredients with similar digestible AA profiles. The ingredients with AA profiles closer to the ideal protein were meat and bone meal 45, fish meal 60 and wheat germ meal, all of them constituting Class 1; the ingredients from the other classes gradually diverged from the ideal protein. Soybean meal, which is the main protein source for poultry, showed good AA balance since it was included in Class 3. on the contrary, corn, which is the main energy source in poultry diets, was classified in Class 8. Dietary AA profiles were improved when corn and/or soybean meal were partially or totally replaced in the simulations by ingredients with better AA balance.

Carbohydrate Composition and Water-Stable Aggregation of an Oxisol as Affected by Crop Sequence under No-Till

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Discrimination of geomorphic surfaces with multivariate analysis of soil attributes in sandstone - basalt lithosequence

O conceito de superfície geomórfica permite uma interligação entre os diferentes ramos da ciência do solo, tais como geologia, geomorfologia e pedologia. Esta associação favorece a compreensão da distribuição espacial dos solos na paisagem, e torna possível compreender o comportamento dos atributos do solo, que estão principalmente relacionadas com a estratigrafia e formas do relevo. Assim, este estudo visa à aplicação da estatística multivariada para categorizar superfícies geomórficas em uma litossequência arenito-basalto, de modo a fornecer uma base para a avaliação do solo em áreas afins. A área de estudo está localizada no município de Pereira Barreto, São Paulo, Brasil. A área escolhida possui 530 hectares, onde foram localizadas e mapeadas três superfícies geomórficas (I, II e III). Na área, 134 amostras foram coletadas nas profundidades de 0,0-0,2 m e 0,8-1,0 m, foram determinados os conteúdos de areia, silte e argila, pH em CaCl2, conteúdo de MO, P, Ca, Mg, K, Al e H+Al. Com base nos resultados, foram realizadas a análise univariada e multivariada de variância, clusters e principal componente, a fim de comparar as três superfícies geomórficas. A análise estatística univariada dos atributos do solo não foi eficiente na identificação das três superfícies geomórficas. Utilizando-se os atributos físicos e químicos do solo, as técnicas estatísticas multivariada permitiram à separação dos três grupos de corpos naturais do solo que foram equivalentes as três superfícies geomórficas mapeadas. Estes resultados são interessantes, pois demonstram a viabilidade da utilização de classificação numérica das superfícies geomórficas para ajudar no mapeamento de solo.

Avaliação de características de desempenho e de carcaça de codornas de corte por meio da análise de componentes principais

Foram utilizados dados de 288 codornas de corte (Coturnix coturnix coturnix) para avaliar a possibilidade de resumir a informação contida no complexo de variáveis originais, eliminando-se variáveis inexpressivas por meio da técnica de componentes principais. Foram registrados o peso vivo (PVIVO) e pesos do peito (PPEITO), das coxas (PCOXA), da gordura abdominal (GA), das vísceras comestíveis (fígado, moela e coração) (FIG, MOELA e CORA) e da carcaça eviscerada (PCEVIS). As carcaças foram secas e trituradas para a avaliação do teor matéria seca (MS), gordura (GORD) e proteína bruta (PB). Dos 11 componentes principais, sete (63,6%) apresentaram variância menor que 0,7 (autovalor inferior a 0,7), sendo sugeridas para descarte, respectivamente, em ordem de menor importância, para explicar a variação total das seguintes variáveis: PCEVIS, PPEITO, PCOXA, CORA, FIG MOELA e GORD. Com base nos resultados, recomenda-se manter as seguintes variáveis em experimentos futuros: PVIVO, MS, PB e GA.

Ferramentas quimiométricas aplicadas a classificação de amostras de leite em pó e quantificação de proteínas

In this work we used chemometric tools to classify and quantify the protein content in samples of milk powder. We applied the NIR diffuse reflectance spectroscopy combined with multivariate techniques. First, we carried out an exploratory method of samples by principal component analysis (PCA), then the classification of independent modeling of class analogy (SIMCA). Thus it became possible to classify the samples that were grouped by similarities in their composition. Finally, the techniques of partial least squares regression (PLS) and principal components regression (PCR) allowed the quantification of protein content in samples of milk powder, compared with the Kjeldahl reference method. A total of 53 samples of milk powder sold in the metropolitan areas of Natal, Salvador and Rio de Janeiro were acquired for analysis, in which after pre-treatment data, there were four models, which were employed for classification and quantification of samples. The methods employed after being assessed and validated showed good performance, good accuracy and reliability of the results, showing that the NIR technique can be a non invasive technique, since it produces no waste and saves time in analyzing the samples

Uso da espectroscopia do infravermelho próximo e técnicas multivariadas para diferenciar escherichia coli e salmonella enteritidis inoculadas em polpa de fruta (abacaxi)

Aiming to consumer s safety the presence of pathogenic contaminants in foods must be monitored because they are responsible for foodborne outbreaks that depending on the level of contamination can ultimately cause the death of those who consume them. In industry is necessary that this identification be fast and profitable. This study shows the utility and application of near-infrared (NIR) transflectance spectroscopy as an alternative method for the identification and classification of Escherichia coli and Salmonella Enteritidis in commercial fruit pulp (pineapple). Principal Component Analysis (PCA), Independent Modeling of Class Analogy (SIMCA) and Discriminant Analysis Partial Least Squares (PLS-DA) were used in the analysis. It was not possible to obtain total separation between samples using PCA and SIMCA. The PLS-DA showed good performance in prediction capacity reaching 87.5% for E. coli and 88.3% for S. Enteritides, respectively. The best models were obtained for the PLS-DA with second derivative spectra treated with a sensitivity and specificity of 0.87 and 0.83, respectively. These results suggest that the NIR spectroscopy and PLS-DA can be used to discriminate and detect bacteria in the fruit pulp

Analysis of floristic composition and structure as an aid to monitoring protected areas of dense rain forest in southeastern Brazil

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Conformational analysis: A new approach by means of chemometrics

In conformational analysis, the systematic search method completely maps the space but suffers from the combinatorial explosion problem because the number of conformations increases exponentially with the number of free rotation angles. This study introduces a new methodology of conformational analysis that controls the combinatorial explosion. It is based on a dimensional reduction of the system through the use of principal component analysis. The results are exactly the same as those obtained for the complete search but, in this case, the number of conformations increases only quadratically with the number of free rotation angles. The method is applied to a series of three drugs: omeprazole. pantoprazole, lansoprazole-benzimidazoles that suppress gastric-acid secretion by means of H(+), K(+)-ATPase enzyme inhibition. (C) 2002 John Wiley Sons. Inc.

A structure-activity relationship study of quinone compounds with trypanocidal activity

A set of 25 quinone compounds with anti-trypanocidal activity was studied by using the density functional theory (DFT) method in order to calculate atomic and molecular properties to be correlated with the biological activity. The chemometric methods principal component analysis (PCA), hierarchical cluster analysis (HCA), stepwise discriminant analysis (SDA), Kth nearest neighbor (KNN) and soft independent modeling of class analogy (SIMCA) were used to obtain possible relationships between the calculated descriptors and the biological activity studied and to predict the anti-trypanocidal activity of new quinone compounds from a prediction set. Four descriptors were responsible for the separation between the active and inactive compounds: T-5 (torsion angle), QTS1 (sum of absolute values of the atomic charges), VOLS2 (volume of the substituent at region B) and HOMO-1 (energy of the molecular orbital below HOMO). These descriptors give information on the kind of interaction that occurs between the compounds and the biological receptor. The prediction study was done with a set of three new compounds by using the PCA, HCA, SDA, KNN and SIMCA methods and two of them were predicted as active against the Trypanosoma cruzi. (c) 2005 Elsevier SAS. All rights reserved.

Allometric analysis of the ontogenetic variation and evolution of the skull in Caiman spix, 1825 (Crocodylia: Alligatoridae)

We studied ontogenetic variation in the shape of the skull among species of Caiman using principal component analysis. Comparison of multivariate allometric coefficients and ontogenetic trends between size and shape reveals that C. sclerops and C. yacare have similar ontogenetic processes, and they are more related to each other than either is to C. latirostris. Allometric relationships of the characters measured are similar in all species studied. The greater differences were in the width measurements, with higher coefficients in shape (second principal component) for C. latirostris, and length measurements with higher coefficients in shape for C. yacare and C. sclerops. The ontogenetic process leading to change in skull shape in the group seems to be plesiomorphic for elongation and derived for broadening. Statistical comparison of the ontogenetic trends with models of allometric heterochrony suggests that C. latirostris has diverged from the other species by a neotenic process, and that C. sclerops is separated from C. yacare by ontogenetic scaling (progenesis).

Comparative studies of the sample decomposition of green and roasted coffee for determination of nutrients and data exploratory analysis

The contents of some nutrients in 35 Brazilian green and roasted coffee samples were determined by flame atomic absorption spectrometry (Ca, Mg, Fe, Cu, Mn, and Zn), flame atomic emission photometry (Na and K) and Kjeldahl (N) after preparing the samples by wet digestion procedures using i) a digester heating block and ii) a conventional microwave oven system with pressure and temperature control. The accuracy of the procedures was checked using three standard reference materials (National Institute of Standards and Technology, SRM 1573a Tomato Leaves, SRM 1547 Peach Leaves, SRM 1570a Trace Elements in Spinach). Analysis of data after application of t-test showed that results obtained by microwave-assisted digestion were more accurate than those obtained by block digester at 95% confidence level. Additionally to better accuracy, other favorable characteristics found were lower analytical blanks, lower reagent consumption, and shorter digestion time. Exploratory analysis of results using Principal Component Analysis (PCA) and Hierarchical Cluster Analysis (HCA) showed that Na, K, Ca, Cu, Mg, and Fe were the principal elements to discriminate between green and roasted coffee samples. ©2007 Sociedade Brasileira de Química.

Chemometric analysis of Hymenoptera toxins and defensins: A model for predicting the biological activity of novel peptides from venoms and hemolymph

When searching for prospective novel peptides, it is difficult to determine the biological activity of a peptide based only on its sequence. The trial and error approach is generally laborious, expensive and time consuming due to the large number of different experimental setups required to cover a reasonable number of biological assays. To simulate a virtual model for Hymenoptera insects, 166 peptides were selected from the venoms and hemolymphs of wasps, bees and ants and applied to a mathematical model of multivariate analysis, with nine different chemometric components: GRAVY, aliphaticity index, number of disulfide bonds, total residues, net charge, pI value, Boman index, percentage of alpha helix, and flexibility prediction. Principal component analysis (PCA) with non-linear iterative projections by alternating least-squares (NIPALS) algorithm was performed, without including any information about the biological activity of the peptides. This analysis permitted the grouping of peptides in a way that strongly correlated to the biological function of the peptides. Six different groupings were observed, which seemed to correspond to the following groups: chemotactic peptides, mastoparans, tachykinins, kinins, antibiotic peptides, and a group of long peptides with one or two disulfide bonds and with biological activities that are not yet clearly defined. The partial overlap between the mastoparans group and the chemotactic peptides, tachykinins, kinins and antibiotic peptides in the PCA score plot may be used to explain the frequent reports in the literature about the multifunctionality of some of these peptides. The mathematical model used in the present investigation can be used to predict the biological activities of novel peptides in this system, and it may also be easily applied to other biological systems. © 2011 Elsevier Inc.

Avaliação dos fatores abióticos e bióticos de uma área petroquímica da região de Paulínia, SP, e fotodocumentação dos fungos transientes isolados

Pós-graduação em Ciências Biológicas (Microbiologia Aplicada) - IBRC

Variação geográfica de Osteocephalus taurinus Steindachner, 1862 (Amphibia : Anura : Hylidae)

Osteocephalus taurinus é uma espécie nominal de ampla distribuição na Amazônia e nos llanos do Orinoco. Sua grande variação morfológica indica que se trata de um complexo de espécies. O presente estudo examina a variação geográfica de vários caracteres morfológicos e morfométricos da espécie nominal, avalia a hipótese de tratar-se de fato um complexo de espécies; e testa a teoria da atual distribuição das formas, através de padrões biogeográficos, ecológicos e de regímen de precipitação já definidos. A partir de 431 espécimes estudados foram selecionadas 16 populações, nas quais foram analisados 20 caracteres anatômicos internos, 14 caracteres morfométricos e seis caracteres morfológicos externos. Através de análises estatística e mapas de isolinhas evidenciou-se que O. taurinus não se trata de um complexo de espécies e sim possui uma grande variação intra e interpopulacional das caraterísticas morfométricas e morfológicas. Simultaneamente, foram observados caracteres anatômicos internos polimórficos. O primeiro componente obtido através de uma análise de componentes principais mostra uma variação clinal do tamanho corporal ao longo da distribuição geográfica total, mais evidente nos machos. Em outros caracteres analisados, a variação fico independente do cline. O padrão espacial do tamanho indicou que as formas maiores ocorrem nas terras baixas da Amazônia, onde a vegetação de floresta ombrofila divide as áreas de cerrado ao norte e ao sul do continente sul americano. Nestas últimas áreas, ocorrem com maior intensidade as formas menores. Esta distribuição espacial não se explicou através das divisões propostas por outros autores para Amazônia, o que pode ser devido a um mascaramento gerado pela grande variação intrapopulacional. O modelo espacial do tamanho corporal de O. taurinus não corresponde a um padrão de isolamento por distância, o que pode sugerir que a colonização da espécie em algumas áreas seja recente. Este estudo confirma a hipótese da origem do gênero no início do Plioceno, o que indica que O. taurinus teria tido tempo suficiente para se dispersar antes do surgimento dos Andes como barreira geográfica.

Multivariate curve resolution analysis applied to time-resolved synchrotron X-ray Absorption Spectroscopy monitoring of the activation of copper alumina catalyst

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)