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1H NMR and UPLC-HRMS-based metabolomic approach for evaluation of the grape maturity and maceration time of Touriga Nacional wines and their correlation with the chemical stability. Repositório Alice
ALVES FILHO, E. G.; SILVA, L. M. A. e; LIMA, T. O.; RIBEIRO, P. R. V.; VIDAL, C. S.; CARVALHO, E. S. S.; DRUZIAN, J. I.; BIASOTO, A. C. T.; CANUTO, K. M..
Tipo: Artigo de periódico Palavras-chave: Harvest season; Chemical stability; PLS-DA; Metabolômica; Temporada de colheita; Estabilidade química; Quimiometria; Composto Fenólico; Phenolic compounds; Metabolomics; Chemometrics.
Ano: 2022 URL: http://www.alice.cnptia.embrapa.br/alice/handle/doc/1141102
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1H NMR-based metabolic profile and chemometric analysis for the discrimination of Passiflora species genotypic variations. Repositório Alice
DUTRA, L. M.; TELES, P. H. V.; SANTOS, A. D. da C.; MELO, N. F. de; NAGATA, N.; ALMEIDA, J. R. G. da S..
The species of the genus Passiflora (Passifloraceae family) have been used as food, cosmetic and traditional herbal. As a result, the Passiflora species are widely cultivated and has an economic, medicinal and ornamental importance. The popular designation as ?passion fruit? and chemical profile of several Passiflora species remains unknown. The lack of chemical information contributes to the erroneous classification and adulteration. In recent years, special attention has been paid to the bioactivity and phytochemical profiles of several Passiflora species extracts. In this research, 1H NMR-based metabolic profiling coupled with chemometric tools was used to characterize and distinguish extracts obtained from different wild Passiflora species (P. alata,...
Tipo: Artigo de periódico Palavras-chave: Maracujá do mato; 1H NMR; Quimiometria; Perfil metabólico; Atividades biológicas; Passiflora Edulis; Controle de Qualidade; Maracujá; Passiflora; Chemometrics; Quality control.
Ano: 2023 URL: http://www.alice.cnptia.embrapa.br/alice/handle/doc/1150832
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Artifcial neural network: a powerful tool in associating phenolic compounds with antioxidant activity of grape juices. Repositório Alice
LIMA, M. dos S.; PEREIRA, G. E.; FEDRIGO, I. M. T..
In vitro techniques are essential to assess the antioxidant potential of foods, although methods with diferent action mechanisms make troublesome data analysis. This article describes the use of artifcial neural network (ANN) to associate phenolic compounds with antioxidant activity in vitro (AOX) of grape juices. A multilayer perceptron (MLP) ANN was obtained with 28 phenolics quantifed, as input layers, and AOX measuring by DPPH, ABTS, FRAP, H2O2, and β-carotene/linoleic acid bleaching assay (βCLA) methods, as output layers. To improve discussion in food sciences, the ANN results were compared with Pearson?s correlation and principal component analysis (PCA), methods largely used in food studies. Pearson?s technique showed correlations...
Tipo: Artigo de periódico Palavras-chave: Antioxidant methods; Bioactivity; Grape polyphenol; Chemometrics.
Ano: 2021 URL: http://www.alice.cnptia.embrapa.br/alice/handle/doc/1135356
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Assessment of physicochemical, textural and microbiological properties of brazilian white mold surface-ripened cheeses: a technological approach Ciência Rural
Pereira,Antonio Carlos Prestes; Judacewski,Priscila; Coelho,Gabriel; Salem,Renata Dinnies Santos; Marinho,Marina Tolentino; Alberti,Aline; Zielinski,Acácio Antonio Ferreira; Demiate,Ivo Mottin; Nogueira,Alessandro.
ABSTRACT: There are no specific technical regulations regarding the identity and quality of white mold surface-ripened cheeses in Brazil. These cheeses are sold both whole (Camembert-type) and in wedges (Brie-type). The aim of the study was to evaluate the physical and chemical properties; technological parameters and microbiological safety of 20 whole cheeses (Camembert-type) and 16 cheese wedges (Brie-type) produced in Brazil. Samples showed a wide range in sodium (91.0-731.0 mg/100 g, cheeses wedges) and calcium (238.0-1100.0 mg/100g, whole cheeses) contents. The cheese groups presented no significant differences in relation to the majority of the analyzed parameters. Listeria monocytogenes was reported in 5% of the whole cheese samples. The other...
Tipo: Info:eu-repo/semantics/article Palavras-chave: Cheese quality; Chemometrics; Camembert-type cheese; Brie-type cheese.
Ano: 2020 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-84782020000100752
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Best conditions for biodegradation of diesel oil by chemometric tools BJM
Kaczorek,Ewa; Bielicka-Daszkiewicz,Katarzyna; Héberger,Károly; Kemény,Sándor; Olszanowski,Andrzej; Voelkel,Adam.
Diesel oil biodegradation by different bacteria-yeast-rhamnolipids consortia was tested. Chromatographic analysis of post-biodegradation residue was completed with chemometric tools (ANOVA, and a novel ranking procedure based on the sum of ranking differences). These tools were used in the selection of the most effective systems. The best results of aliphatic fractions of diesel oil biodegradation were observed for a yeast consortia with Aeromonas hydrophila KR4. For these systems the positive effect of rhamnolipids on hydrocarbon biodegradation was observed. However, rhamnolipids addition did not always have a positive influence on the biodegradation process (e.g. in case of yeast consortia with Stenotrophomonas maltophila KR7). Moreover, particular...
Tipo: Info:eu-repo/semantics/article Palavras-chave: Biodegradation; Chemometrics; Systems ranking; Variance analysis.
Ano: 2014 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1517-83822014000100017
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Brachiaria plantaginea as a potential (new) source of shikimic acid: quantification by NIR and PLS regression. Repositório Alice
COSTA, M. C. A.; MATALLO, M. B.; FERREIRA, M. M. C.; QUEIROZ, S. C. do N. de; ALMEIDA, S. D. B.; FRANCO, D. A. S..
Abstract: Shikimic acid is a natural organic compound produced in the biochemical pathways of eukaryotic organisms and is generally utilized as a starting material of the antiviral drug Oseltamivir (Tamiflu®). This study shows the results of shikimic acid accumulation in Brachiaria plantaginea, an abundant, grassy plant found in Brazil and other countries in Africa and America, after glyphosate spraying at three different doses. B. plantaginea plants harvested after 6 days of exposure to the herbicide showed that shikimic acid accumulation increased by 345%, on average, compared to unsprayed plants. The combination of near infrared spectroscopy and multivariate analysis using partial least square regression was applied for the quantification of shikimic...
Tipo: Separatas Palavras-chave: NIR spectroscopy; PLS regression; Brachiaria plantaginea; Gramínea; Shikimic acid; Chemometrics.
Ano: 2016 URL: http://www.alice.cnptia.embrapa.br/alice/handle/doc/1066054
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Chalcones and N-acylhydrazones: direct analogues? Exploratory data analysis applied to potential novel antileishmanial agents BJPS
Rando,Daniela Gonçalves; Giarolla,Jeanine; Pasqualoto,Kerly Fernanda Mesquita; Ferreira,Elizabeth Igne.
Leishmaniasis is an important health and social problem for which there is limited effective therapy. Chalcones and N-acylhydrazones have been studied as promising antileishmanial agents in enzymatic inhibition and in vitro assays. Since these chemical classes of compounds also resemble each other structurally, it would be useful to investigate whether they share direct analogy. Exploratory data analysis was applied to a library of chalcones and nitrated N-acylhydrazones assayed against Leishmania donovani to investigate their similarity. Under the conditions applied in the present study, the two classes did not present functional or structural analogy.
Tipo: Info:eu-repo/semantics/article Palavras-chave: Chalcones; N-acylhydrazones; Antileishmanial agents; Leishmaniasis; Chemometrics.
Ano: 2010 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502010000200019
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Characterization and classification of pequi trees (Caryocar brasiliense Camb.) based on the profile of volatile constituents using headspace solid-phase microextraction - gas chromatography - mass spectrometry and multivariate analysis Ciênc. Tecnol. Aliment.
Belo,Renata França Cassimiro; Augusti,Rodinei; Lopes,Paulo Sérgio Nascimento; Junqueira,Roberto Gonçalves.
In order to determine the variability of pequi tree (Caryocar brasiliense Camb.) populations, volatile compounds from fruits of eighteen trees representing five populations were extracted by headspace solid-phase microextraction and analyzed by gas chromatography-mass spectrometry. Seventy-seven compounds were identified, including esters, hydrocarbons, terpenoids, ketones, lactones, and alcohols. Several compounds had not been previously reported in the pequi fruit. The amount of total volatile compounds and the individual compound contents varied between plants. The volatile profile enabled the differentiation of all of the eighteen plants, indicating that there is a characteristic profile in terms of their origin. The use of Principal Component Analysis...
Tipo: Info:eu-repo/semantics/article Palavras-chave: Chemometrics; Biodiversity; Cerrado native fruit.
Ano: 2013 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0101-20612013000500018
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Chemo-characterization and optimization of macro and micro nutrients for exopolysaccharides and mycelia growth in pleurotus tuberregium (RUMPH, EX FR) Ciênc. Tecnol. Aliment.
MOYIB,Oluwasayo Kehinde; ADEJOYE,Oluseyi Damilola; SODIQUE,Folake Ramat.
Abstract Exoploysaccharides are potential nutraceutic, probiotic, phamarceutic and cosmesceutic natural products in fungi. Pleurotus tuberregium is an underutilized tropical fungus that is useful as food with recent reports of pharmacological activities. The present study evaluated and characterized environmental conditions and nutrients for optimal P. tuberregium mycelia growth (PtMG) and exopolysaccharides (PtEPS) production using batch culturing and diverse chemometric methods, respectively. Rank-sum analysis categorized the assessed conditions and nutrients into six stimulatory classes and most suitable nutrients and conditions for PtMG and PtEPS were co-identified with analysis of variance. Glucose, yeast, sodium chloride (NaCl) and tricalcium...
Tipo: Info:eu-repo/semantics/article Palavras-chave: Chemometrics; Environmental condition and nutrients; P. tuberregium exopolysaccharides (PtEPS); P. tuberregium mycelia growth (PtMG); Stimulant.
Ano: 2019 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0101-20612019000200286
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Composição de metabólitos primários e perfil de compostos voláteis dos frutos deetnovariedades de gabiroba (Campomanesia xanthocarpa Berg) com ocorrência na floresta nacional da Região Sul do Brasil. Repositório Alice
PAZ, S. A..
Dissertação (Mestrado em Ciências Naturais) -Universidade Estadual do Ceará, Centro de Ciências e Tecnologia, Fortaleza. Orientador: Deborah dos Santos Garruti.
Tipo: Teses Palavras-chave: Gabiroba; Etnovariedades; RMN; Compostos voláteis; Quimiometria; Ethnovarieties; NMR; Myrtaceae; Aroma; Chemometrics; Volatile compounds.
Ano: 2020 URL: http://www.alice.cnptia.embrapa.br/alice/handle/doc/1129542
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Compostos fenólicos em pedúnculos de clones de cajueiro e a relação com a adstringência e suas subqualidades. Repositório Alice
BRAGA, D. C..
A adstringência é uma sensação tátil, gerada pela redução da lubrificação na cavidade oral, comumente causada pela interação de compostos fenólicos com as proteínas salivares. No pedúnculo do cajueiro, a adstringência é o principal problema que limita a sua aceitabilidade, sendo um dos maiores obstáculos para a expansão do mercado. Este trabalho buscou caracterizar o perfil sensorial e o perfil de compostos fenólicos de pedúnculos de cajueiro, e por meio de quimiometria, correlaciona-los buscando os possíveis marcadores químicos da adstringência do caju. Foram analisados pedúnculos de nove clones da safra 2017. A análise sensorial foi baseada em uma análise descritiva de provadores previamente selecionados e treinados, registrando a intensidade dos...
Tipo: Teses Palavras-chave: Anacardium occidentale L; UPLC; Análise sensorial; Chemometrics.
Ano: 2019 URL: http://www.alice.cnptia.embrapa.br/alice/handle/doc/1106803
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Deep untargeted metabolomics analysis to further characterize the adaptation response of Gliricidia sepium (Jacq.) Walp. to very high salinity stress. Repositório Alice
BRAGA, Í. de O.; SILVA, T. L. C. da; SILVA, V. N. B.; RODRIGUES NETO, J. C.; RIBEIRO, J. A. de A.; ABDELNUR, P. V.; SOUSA, C. A. F. de; SOUZA JUNIOR, M. T..
The multipurpose tree Gliricidia sepium (Jacq.) Walp. adapts to a very high level of salt stress (≥20 dS m-1) and resumes the production of new leaves around 2 weeks after losing all leaves due to abrupt salinity stress. The integration of metabolome and transcriptome profiles from gliricidia leaves points to a central role of the phenylpropanoid biosynthesis pathway in the short-term response to salinity stress. In this study, a deeper untargeted metabolomics analysis of the leaves and roots of young gliricidia plants was conducted to characterize the mechanism(s) behind this adaptation response. The polar and lipidic fractions from leaf and root samples were extracted and analyzed on a UHPLC.ESI.Q-TOF.HRMS system.
Tipo: Artigo de periódico Palavras-chave: Estresse abiótico; Tolerância ao sal; Quimiometria; Espectrometria de massa de alta resolução; Phytosterols; Phenylpropanoids; Chemometrics.
Ano: 2022 URL: http://www.alice.cnptia.embrapa.br/alice/handle/doc/1145202
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Digital Soil Mapping of Soil Properties in the “Mar de Morros” Environment Using Spectral Data Rev. Bras. Ciênc. Solo
Campbell,Patrícia Morais da Matta; Fernandes Filho,Elpídio Inácio; Francelino,Márcio Rocha; Demattê,José Alexandre Melo; Pereira,Marcos Gervasio; and,Clécia Cristina Barbosa Guimarães; Pinto,Luiz Alberto da Silva Rodrigues.
ABSTRACT Quantification of soil properties is essential for better understanding of the environment and better soil management. The conventional techniques of laboratory analysis are sometimes costly and detrimental to the environment. Thus, development of new techniques for soil analysis that do not generate residues, such as spectroscopy, is increasingly necessary as a viable way to estimate a wide range of soil properties. The objective of this study was to predict the levels of organic carbon (OC), clay, and extractable phosphorus (P), from the spectral responses of soil samples in the visible and near infrared (Vis-NIR), medium infrared (MIR), and Vis-NIR-MIR using different preprocessing methods combined with five prediction models. Soil samples were...
Tipo: Info:eu-repo/semantics/article Palavras-chave: Spectral analysis; Reflectance; Chemometrics.
Ano: 2018 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-06832018000100314
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Evaluation of phenolic compounds content and in vitro antioxidant activity of red wines produced from Vitis labrusca grapes Ciênc. Tecnol. Aliment.
Lima,Daniel Braga de; Agustini,Bruna Carla; Silva,Eliz Guimarães da; Gaensly,Fernanda; Cordeiro,Rodrigo Becker; Fávero,Maria Luiza Drechsel; Brand,Debora; Maraschin,Marcelo; Bonfim,Tania Maria Bordin.
Wine production in the northern Curitiba, Paraná, Brazil, specifically the communes of Colombo and Almirante Tamandaré, is based mainly on the utilization of Vitis labrusca grapes var. Bordô (Ives). Total sugar content, pH, and total acidity were analyzed in red wine samples from 2007 and 2008 vintages following official methods of analysis. Moreover, total phenolic, flavonoid, and tannin contents were analyzed by colorimetric methodologies and the antioxidant activity was determined using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical methodology. Phenolic compounds were identified by high performance liquid chromatography. The total phenolic content of wine samples presented concentrations varying between 1582.35 and 2896.08 mg gallic acid.L-1 since...
Tipo: Info:eu-repo/semantics/article Palavras-chave: Rural; Winery; Chemometrics; Common wine; HPLC; Viniculture.
Ano: 2011 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0101-20612011000300038
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Genotype evaluation of cowpea seeds (Vigna unguiculata) using 1H qNMR combined with exploratory tools and solid-state NMR. Repositório Alice
ALVES FILHO, E. G.; SILVA, L. M. A. e; TEOFILO, E. M.; LARSEN, F. H.; BRITO, E. S. de.
Tipo: Artigo de periódico Palavras-chave: Genótipo de sementes de caupi; Oligosacarídeos; NMR; Chemometria; CP-MAS; SP/MAS; Cowpea seeds genotype; Chemometrics; Oligosaccharides.
Ano: 2017 URL: http://www.alice.cnptia.embrapa.br/alice/handle/doc/1073517
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Grapevine leaf water potential based upon near infrared spectroscopy Scientia Agricola
Santos,Antonio Odair; Kaye,Oren.
Leaf water potential is a measure commonly used to describe crop water status and water stress dynamics. The established method for determining leaf water potential using a pressure chamber is cumbersome and subject to operator error as well as time/temperature limitations. These limitations prohibit the intensive sampling required to support proactive water management of commercial crops, including vineyards. Particular for grapevines there is need for faster, more precise and more reliable tools for determining leaf water potential in the field. Portable Near-infrared spectroscopy and multivariate data analysis were applied for the modeling and prediction of leaf water potential in grapevines. For field-grown wine grapes the most significant and...
Tipo: Info:eu-repo/semantics/article Palavras-chave: PLS; Irrigation; Spectrometry; Chemometrics.
Ano: 2009 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-90162009000300001
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Green method by diffuse reflectance infrared spectroscopy and spectral region selection for the quantification of sulphamethoxazole and trimethoprim in pharmaceutical formulations Anais da ABC (AABC)
Silva,Fabiana E.B. da; Flores,Érico M.M.; Parisotto,Graciele; Müller,Edson I.; Ferrão,Marco F..
An alternative method for the quantification of sulphametoxazole (SMZ) and trimethoprim (TMP) using diffuse reflectance infrared Fourier-transform spectroscopy (DRIFTS) and partial least square regression (PLS) was developed. Interval Partial Least Square (iPLS) and Synergy Partial Least Square (siPLS) were applied to select a spectral range that provided the lowest prediction error in comparison to the full-spectrum model. Fifteen commercial tablet formulations and forty-nine synthetic samples were used. The ranges of concentration considered were 400 to 900 mg g-1SMZ and 80 to 240 mg g-1 TMP. Spectral data were recorded between 600 and 4000 cm-1 with a 4 cm-1 resolution by Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS). The proposed...
Tipo: Info:eu-repo/semantics/article Palavras-chave: Chemometrics; Diffuse reflectance infrared Fourier transform spectroscopy; Green analytical method; High performance liquid chromatography; Interval partial least squares (iPLS); Synergy partial least squares (siPLS).
Ano: 2016 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0001-37652016000100001
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High-resolution prediction of organic matter concentration with hyperspectral imaging on a sediment core ArchiMer
Jacq, Kévin; Perrette, Yves; Fanget, Bernard; Sabatier, Pierre; Coquin, Didier; Martinez-lamas, Ruth; Debret, Maxime; Arnaud, Fabien.
In the case of environmental samples, the use of a chemometrics-based prediction model is highly challenging because of the difficulty in experimentally creating a well-ranged reference sample set. In this study, we present a methodology using short wave infrared hyperspectral imaging to create a partial least squares regression model on a cored sediment sample. It was applied to a sediment core of the well-known Lake Bourget (Western Alps, France) to develop and validate a model for downcore high resolution LOI550 measurements used as a proxy of the organic matter. In lake and marine sediment, the organic matter content is widely used, for example, to reconstruct carbon flux variations through time. Organic matter analysis through routine analysis methods...
Tipo: Text Palavras-chave: Hyperspectral imaging; Chemometrics; Near-infrared spectroscopy; High resolution analysis; Organic matter.
Ano: 2019 URL: https://archimer.ifremer.fr/doc/00478/59018/61636.pdf
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Integrated UPLC-HRMS, Chemometric Tools, and Metabolomic Analysis of Forage Palm (Opuntia spp. and Nopalea spp.) to Define Biomarkers Associated with Non-Susceptibility to Carmine Cochineal (Dactylopius opuntiae). Repositório Alice
ALVES FILHO, E. G.; ZOCOLO, G. J.; DIAS, N. da S.; BRITO, E. S. de; CANUTO, K. M.; SOUSA, J. A. de; NASCIMENTO, R. F. DO; LOPES, G. S.; MATOS, T. K. B.; GUEDES, J. A. C.; LUZ, L. R..
Tipo: Artigo de periódico Palavras-chave: Quimiometria; UPLC-QTOF-MSE; Dactylopius opuntiae; Cactaceae; Chemometrics; Schlumbergera (Cactaceae).
Ano: 2021 URL: http://www.alice.cnptia.embrapa.br/alice/handle/doc/1133073
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Metabolomics-based discovery of biomarkers with cytotoxic potential in extracts of Myracrodruon urundeuva. Repositório Alice
CASTRO, C. B. DE; LUZ, L. DOS R.; GUEDES, J. A. C.; PORTO, D. D.; SILVA, M. F. S.; SILVA, G. S. DA; RIBEIRO, P. R. V.; CANUTO, K. M.; BRITO, E. S. de; ZAMPIERI, D. DE S.; PESSOA, C. do Ó.; ZOCOLO, G. J..
Myracrodruon urundeuva (aroeira-do-sertão) is a species threatened with extinction due to anthropogenic exploitation. Phytochemical analysis of bark, branch and leaf extracts revealed the presence of several compounds such as flavonoids, phenols, tannins, quercetin derivatives and anacardic acids. Dereplication methodology was performed to tentatively identify 50 compounds analyzed by ultra-performance liquid chromatography coupled with an electrospray ionization quadrupole time-of-flight mass spectrometry operating in MSE mode (UPLC-QTOF-MSE). The extracts exhibited anti-tumor effect in cancer cells HCT-116 (colorectal), SF-295 (glioblastoma), HL-60 (leukemia), and RAJI (leukemia). Also, these results correlate with the principal component analysis (PCA)...
Tipo: Artigo de periódico Palavras-chave: UPLC-MS/MS; Quimiometria; Atividade citotóxica; Aroeira do sertão; Bioma Caatinga; Myracrodruon Urundeuva; Aroeira; Caatinga; Espécie Nativa; Vegetação Nativa; Chemometrics; Cytotoxicity.
Ano: 2020 URL: http://www.alice.cnptia.embrapa.br/alice/handle/doc/1119316
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