Submitted by Rodrigo Martins Cruz (rodrigo.cruz@ufvjm.edu.br) on 2015-02-19T13:03:29Z No. of bitstreams: 5 nathalia.pdf: 1483380 bytes, checksum: acf5f07f37d0cff8f8dc49c87a364666 (MD5) license_url: 52 bytes, checksum: 3d480ae6c91e310daba2020f8787d6f9 (MD5) license_text: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) license_rdf: 23898 bytes, checksum: e363e809996cf46ada20da1accfcd9c7 (MD5) license.txt: 2110 bytes, checksum: b4c884761e4c6c296ab2179d378436d4 (MD5) / Approved for entry into archive by Rodrigo Martins Cruz (rodrigo.cruz@ufvjm.edu.br) on 2015-02-20T09:40:07Z (GMT) No. of bitstreams: 5 nathalia.pdf: 1483380 bytes, checksum: acf5f07f37d0cff8f8dc49c87a364666 (MD5) license_url: 52 bytes, checksum: 3d480ae6c91e310daba2020f8787d6f9 (MD5) license_text: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) license_rdf: 23898 bytes, checksum: e363e809996cf46ada20da1accfcd9c7 (MD5) license.txt: 2110 bytes, checksum: b4c884761e4c6c296ab2179d378436d4 (MD5) / Made available in DSpace on 2015-02-20T09:40:07Z (GMT). No. of bitstreams: 5 nathalia.pdf: 1483380 bytes, checksum: acf5f07f37d0cff8f8dc49c87a364666 (MD5) license_url: 52 bytes, checksum: 3d480ae6c91e310daba2020f8787d6f9 (MD5) license_text: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) license_rdf: 23898 bytes, checksum: e363e809996cf46ada20da1accfcd9c7 (MD5) license.txt: 2110 bytes, checksum: b4c884761e4c6c296ab2179d378436d4 (MD5) Previous issue date: 2013-02-21 / O vinho ? uma das bebidas mais antigas e tradicionais produzidas e consumidas pela humanidade. Nas ?ltimas d?cadas a busca por qualidade nos produtos aliment?cios impulsionaram a pesquisa em t?cnicas anal?ticas capazes de fornecer resultados mais r?pidos e precisos. Neste contexto, m?todos anal?ticos que possam mensurar par?metros de qualidade de forma simult?nea para um grande n?mero de amostras constitui-se ferramenta desej?vel para processo de escala industrial. A espectroscopia no infravermelho pr?ximo (NIR) aparece como uma ferramenta de consider?vel import?ncia para a ind?stria de vinhos, permitindo o estabelecimento de in?meras metodologias anal?ticas. Dessa forma, o trabalho desenvolvido nesta disserta??o teve por objetivo usar a espectroscopia no infravermelho pr?ximo e ferramentas de an?lise multivariada de dados para o estabelecimento de protocolo quimiom?trico de an?lise da qualidade f?sico-qu?mica de vinhos tintos. As amostras de vinho foram analisadas quanto a 21 par?metros f?sico-qu?micos por meio de m?todos laboratorias enol?gicos de refer?ncia e por espectroscopia na regi?o eletromagn?tica do infravermelho pr?ximo. Os dados das t?cnicas de refer?ncia e os dados espectrosc?picos foram analisados utilizando diferentes tipos de regress?o (regress?o linear m?ltipla, regress?o por componentes principais e regress?o por m?nimos quadrados parciais) e pr?-processamentos para avalia??o de correla??o entre os dados. Os par?metros de acidez total, acidez fixa, cinzas e rela??o etanol/extrato seco obtiveram excelentes modelos de calibra??o. Os par?metros de a??cares redutores totais, extrato seco, glicerol, glicose e intensidade da cor, obtiveram bons modelos de calibra??o. Os par?metros de s?lidos sol?veis totais, compostos fen?licos, a??cares redutores, taninos e tonalidade obtiveram modelos de calibra??o capazes de separar corretamente os altos, m?dios e baixos valores. Para os par?metros de pH, antocianinas, di?xido de enxofre livre, di?xido de enxofre total e sulfatos totais foram obtidos modelos de calibra??o ruins. Os dados obtidos demonstraram que a espectroscopia no infravermelho pr?ximo combinada a ferramentas de an?lise multivariada de dados aplica-se na determina??o de alguns analitos enol?gicos. / Disserta??o (Mestrado) ? Programa de P?s-Gradua??o em Qu?mica, Universidade Federal dos Vales do Jequitinhonha e Mucuri, 2012. / ABSTRACT The wine is one of the oldest beverage produced and consumed by humanity. In the last years, the research in food quality are looking for a new analytical techniques more precise, faster and accurate. In this way, the wineries demand for new analytical methods that can provide simultaneous data for a large number of analyses. The near infrared spectroscopy (NIR) is a very important analytical tool in wine industry, allowing the establishment of numerous analytical methodologies. In that way, the work developed for this dissertation aimed use near infrared spectroscopy and multivariate data analysis tools for the establishment of chemometric analysis of physicochemical quality of red wines. The wine samples was analyzed for 20 parameters using enological laboratorial methods and by using near infrared spectroscopy. The chemical an spectroscopic data was analyzed using different types of regression (multiple linear regression, principal components regression and least partial squares) and preprocessing tools to evaluate the correlation between the data. The total acidity, fixed acidity, ash, ethanol/dry extract relation had a excellent correlation model. The total reducing sugar, dry extract, glycerol, glucose and color intensity had a good correlation model. The total soluble solids, phenolic compounds, reducing sugar, tannins and tonality had a calibration model able to separate correctly the high, meddle and low values. The ethanol, pH, anthocyanins, free sulfur dioxide, total sulfur dioxide, total sulfates and volatile acidity had a bad correlation model. The results showed that near infrared spectroscopy and multivariate analysis tools can be used for determinations in enological quality control.

Submitted by Rodrigo Martins Cruz (rodrigo.cruz@ufvjm.edu.br) on 2015-02-19T13:03:29Z No. of bitstreams: 5 nascilaine.pdf: 1827154 bytes, checksum: b9e52778b31d948210ff6f1f431250cf (MD5) license_url: 52 bytes, checksum: 3d480ae6c91e310daba2020f8787d6f9 (MD5) license_text: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) license_rdf: 23898 bytes, checksum: e363e809996cf46ada20da1accfcd9c7 (MD5) license.txt: 2110 bytes, checksum: b4c884761e4c6c296ab2179d378436d4 (MD5) / Approved for entry into archive by Rodrigo Martins Cruz (rodrigo.cruz@ufvjm.edu.br) on 2015-02-20T09:45:45Z (GMT) No. of bitstreams: 5 nascilaine.pdf: 1827154 bytes, checksum: b9e52778b31d948210ff6f1f431250cf (MD5) license_url: 52 bytes, checksum: 3d480ae6c91e310daba2020f8787d6f9 (MD5) license_text: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) license_rdf: 23898 bytes, checksum: e363e809996cf46ada20da1accfcd9c7 (MD5) license.txt: 2110 bytes, checksum: b4c884761e4c6c296ab2179d378436d4 (MD5) / Made available in DSpace on 2015-02-20T09:45:45Z (GMT). No. of bitstreams: 5 nascilaine.pdf: 1827154 bytes, checksum: b9e52778b31d948210ff6f1f431250cf (MD5) license_url: 52 bytes, checksum: 3d480ae6c91e310daba2020f8787d6f9 (MD5) license_text: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) license_rdf: 23898 bytes, checksum: e363e809996cf46ada20da1accfcd9c7 (MD5) license.txt: 2110 bytes, checksum: b4c884761e4c6c296ab2179d378436d4 (MD5) Previous issue date: 2013-02-21 / Na primeira parte do trabalho foi proposto o reconhecimento de padr?es de jabuticaba (Myrciaria jabuticaba (vell) berg (jabuticaba sabar?)) pela avalia??o dos elementos boro, nitrog?nio, magn?sio, f?sforo, pot?ssio, c?lcio, mangan?s, ferro, cobre e zinco na casca empregando-se as t?cnicas de titula??o, espectroscopia de absor??o at?mica e molecular. Os dados obtidos pelas an?lises dos elementos foram dispostos em matriz 7 x 10, sendo sete amostras referente ?s sete cidades analisadas (S?o Jo?o da Chapada, Gouveia, Guinda, Couto de Magalh?es, Po?os de Caldas, Belo Horizonte e Serro) e dez vari?veis correspondendo ?s concentra??es dos elementos determinadas em mgk-1. O reconhecimento de padr?es foi feito empregando-se a An?lise das Componentes Principais e An?lise Hier?rquica por Agrupamentos. Desta forma foi poss?vel identificar pela An?lise das Componentes Principais os grupos formados pela semelhan?a, baseados nos pesos correspondentes ?s influ?ncias das vari?veis. Cerca de cinco componentes principais acumularam 97,47% da vari?ncia total dos dados sendo que a componente principal de n?mero um (01) acumulou cerca de 38,21% da vari?ncia e a componente principal de n?mero tr?s (03) cerca de 16,13% da vari?ncia. Os grupos formados na An?lise das Componentes Principais foram confirmados na An?lise Hier?rquica por Agrupamento, sendo formado quatro grupos, denotando a maior semelhan?a nas amostras de Gouveia e Couto Magalh?es. Na segunda etapa do estudo teve por finalidade classificar e caracterizar quimicamente o refrigerante do tipo guaran?, em diferentes estados brasileiros, foram analisadas suas concentra??es de metais e diferentes compostos atrav?s da absor??o at?mica e espectroscopia de infravermelho respectivamente. Para classificar os refrigerantes dos diversos locais, foi utilizada nos resultados obtidos das an?lises a an?lise explorat?ria baseada em An?lise das Componentes Principais (PCA). A melhor separa??o se deu com as vari?ncias acumuladas na CP2 e CP4, onde as amostras de refrigerantes zero formaram um grupo e amostras coletadas no RJ outro grupo e as amostras de Shim tamb?m formaram um grupo diferente dos demais. Como conclus?o pode-se salientar que os m?todos de reconhecimento de padr?es empregados neste trabalho apresentaram resultados que possibilitam a diferencia??o das amostras em locais distintos. / Disserta??o (Mestrado) ? Programa de P?s-Gradua??o em Qu?mica, Universidade Federal dos Vales do Jequitinhonha e Mucuri, 2012. / ABSTRACT In the first part of the proposed pattern recognition Jabuticaba (Myrciaria jabuticaba (vell) berg (jabuticaba sabar?)) for the evaluation of the elements boron, nitrogen, magnesium, phosphorus, potassium, calcium, manganese, iron, copper and zinc on the shell employing the techniques of titration, atomic absorption spectroscopy and molecular. The data obtained by analysis of the elements were arranged in a matrix 10 x 7, seven samples analyzed referring to the seven cities (S?o Jo?o da Chapada, Gouveia, Guinda, Couto de Magalhaes, Wells Caldas, Belo Horizonte and Serro) and ten variables corresponding concentrations of certain elements in MGK-1. Pattern recognition was done using the Analysis of Principal Components Analysis for Hierarchical Groups. This made it possible to identify the Principal Component Analysis groups formed by similarity, based on the weights corresponding to the influences of variables. About five main components accumulated 97.47% of the total variance of the data being the main component of a number (01) accumulated approximately 38.21% of the variance and the principal component number three (03) approximately 16.13% variance. The groups formed in the Principal Component Analysis were confirmed in the Hierarchic Cluster Analysis, formed four groups, indicating a greater similarity in the samples of Gouveia and Couto Magalh?es. In the second stage of the study aimed to classify and characterize chemically the guarana soda type, in different Brazilian states were analyzed in relation to different concentrations of metals and compounds by atomic absorption and infrared spectroscopy respectively. To sort the drinks at different locations, we used the results of the analyzes exploratory analysis based on Principal Component Analysis (PCA). The best separation was accumulated at variance with the CP2 and CP4, where samples of soft drinks have formed a group and zero samples collected at the RJ and the other group samples Shim also formed a different group of demais. Como conclusion can be noted that methods of pattern recognition in this work presented results that allow the differentiation of samples at different locations.

O presente trabalho apresenta proposições para seleção de variáveis em avaliações sensoriais descritivas e de espectro infravermelho que contribuam com a indústria de alimentos e química através da utilização de métodos de análise multivariada. Desta forma, os objetivos desta tese são: (i) Estudar as principais técnicas de análise multivariada de dados, como são comumente organizadas e como podem contribuir no processo de seleção de variáveis; (ii) Identificar e estruturar técnicas de análise multivariada de dados de forma a construir um método que reduza o número de variáveis necessárias para fins de caracterização, classificação e predição dos produtos; (iii) Reduzir a lista de variáveis/atributos, selecionando aqueles relevantes e não redundantes, reduzindo o tempo de execução e a fadiga imposta aos membros de um painel em avaliações sensoriais; (iv) Validar o método proposto utilizando dados reais; e (v) Comparar diferentes abordagens de análise sensorial voltadas ao desenvolvimento de novos produtos. Os métodos desenvolvidos foram avaliados através da aplicação de estudos de caso, em exemplos com dados reais. Os métodos sugeridos variam com as características dos dados analisados, dados altamente multicolineares ou não e, com e sem variável dependente (variável de resposta). Os métodos apresentam bom desempenho, conduzindo a uma redução significativa no número de variáveis e apresentando índices de adequação de ajuste dos modelos ou acurácia satisfatórios quando comparados aos obtidos mediante retenção da totalidade das variáveis ou comparados a outros métodos dispostos na literatura. Conclui-se que os métodos propostos são adequados para a seleção de variáveis sensoriais e de espectro infravermelho. / This dissertation presents propositions for variable selection in data from descriptive sensory evaluations and near-infrared (NIR) spectrum analyses, based on multivariate analysis methods. There are five objectives here: (i) review the main multivariate analysis techniques, their relationships and potential use in variable selection procedures; (ii) propose a variable selection method based on the techniques in (i) that allows product prediction, classification, and description; (iii) reduce the list of variables/attributes to be analyzed in sensory panels identifying those relevant and non-redundant, such that the time to collect panel data and the fatigue imposed on panelists is minimized; (iv) validate methodological propositions using real life data; and (v) compare different sensory analysis approaches used in new product development. Proposed methods were evaluated through case studies, and vary according to characteristics in the datasets analyzed (data with different degrees of multicollinearity, presenting or not dependent variables). All methods presented good performance leading to significant reduction in the number of variables in the datasets, and leading to models with better adequacy of fit. We conclude that the methods are suitable for datasets from descriptive sensory evaluations and NIR analyses.

Submitted by Automa??o e Estat?stica (sst@bczm.ufrn.br) on 2016-05-30T22:35:17Z No. of bitstreams: 1 MariaRaquelCavalcantiInacio_TESE.pdf: 2176193 bytes, checksum: 1c0288ef05b8770739a332aeef0364e1 (MD5) / Approved for entry into archive by Arlan Eloi Leite Silva (eloihistoriador@yahoo.com.br) on 2016-06-01T21:19:57Z (GMT) No. of bitstreams: 1 MariaRaquelCavalcantiInacio_TESE.pdf: 2176193 bytes, checksum: 1c0288ef05b8770739a332aeef0364e1 (MD5) / Made available in DSpace on 2016-06-01T21:19:57Z (GMT). No. of bitstreams: 1 MariaRaquelCavalcantiInacio_TESE.pdf: 2176193 bytes, checksum: 1c0288ef05b8770739a332aeef0364e1 (MD5) Previous issue date: 2014-12-12 / Neste estudo, foram avaliadas a espectroscopia de reflect?ncia do infravermelho pr?ximo (NIR) e o potencial da calibra??o multivariada como um m?todo r?pido para determinar o teor total de antocianinas em frutos intactos de a?a? e palmiteiro ju?ara. Diversas t?cnicas de calibra??o multivariadas, incluindo regress?o por m?nimos quadrados parciais (PLS), M?nimos Quadrados Parciais por Intervalo (iPLS), algoritmo gen?tico (AG), algoritmo das proje??es sucessivas (APS),foram comparadas e validadas pelo c?lculo das figuras de m?rito. Resultados adequados foram obtidos com o modelo PLS (4 vari?veis latentes e suaviza??o em janela com 5 pontos) com limite de detec??o de 6,2 g.kg-1, limite de quantifica??o de 20,7 g.kg-1, precis?o estimada como raiz quadrada da m?dia do erro da previs?o (RMSEP) de 4,8 g.kg-1, seletividade de 0,79 g.kg-1, sensibilidade de 5,04 x 10-3 g kg-1, precis?o de 27,8 g.kg-1 e a raz?o sinal-ru?do foi de 1,04 x 10-3 g.kg-1. Estes resultados sugerem que a espectroscopia NIR e a calibra??o multivariada podem ser efetivamente usadas para determinar o teor de antocianinas em frutos intactos de a?a? e palmiteiro ju?ara. / In this study was evaluated near-infrared reflectance spectroscopy (NIR), and multivariate calibration potential as a rapid method to determinate anthocyanin content in intact fruit (a?a? and palmitero-ju?ara). It?s important to develop new methods to determinate quality parameters in foods, mostly the use of quick techniques, non-invasive and which have reliable methods. The NIR spectroscopy fills these requirements and these have shown as an alternative to conventional quality control analysis in several foods, including, fruit. Currently, analytical methods have been reported to determinate anthocyanin in fruits. However, the NIR spectroscopy is cited rarely to determinate anthocyanin content in a?a? and palmitero-ju?ara. This study could contribute to research that already have performed. Several multivariate calibration techniques, including partial least squares (PLS), interval partial least squares (iPLS), genetic algorithm (AG), successive projections algorithm (SPA), were compared and validated by establishing figures of merit. In this job, 139 fruits were used, 69 were acai and 70 were palmiteiro ju?ara. The potential anthocyanin sources has been quantified using differential pH method, as a reference method. Soon after, the near-infrared diffuse reflectance spectra have been measured, and finally the chemometrics models have been built. Suitable results were obtained with the PLS model (four latent variables and 5- point smoothing) with a detection limit of 6.2 g kg-1, limit of quantification of 20.7 g kg-1, accuracy estimated as root mean square error of prediction of 4.8 g kg-1, mean selectivity of 0.79 g kg-1, sensitivity of 5.04 x10-3 g kg-1, precision of 27,8 g kg-1, and signal-to-noise ratio of 1.04 x10-3 g kg-1. These results suggest NIR spectroscopy and multivariate calibration can effectively be used to determine anthocyanin content in intact a?a? and palmitero-ju?ara fruit.

Submitted by Automa??o e Estat?stica (sst@bczm.ufrn.br) on 2018-02-21T21:24:26Z No. of bitstreams: 1 AlineDeSousaMarques_TESE.pdf: 5792072 bytes, checksum: 2628df662db724e0c0d729e9a2af99c5 (MD5) / Approved for entry into archive by Arlan Eloi Leite Silva (eloihistoriador@yahoo.com.br) on 2018-02-22T21:38:32Z (GMT) No. of bitstreams: 1 AlineDeSousaMarques_TESE.pdf: 5792072 bytes, checksum: 2628df662db724e0c0d729e9a2af99c5 (MD5) / Made available in DSpace on 2018-02-22T21:38:32Z (GMT). No. of bitstreams: 1 AlineDeSousaMarques_TESE.pdf: 5792072 bytes, checksum: 2628df662db724e0c0d729e9a2af99c5 (MD5) Previous issue date: 2017-08-18 / Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior (CAPES) / Esta tese de doutorado ? um aporte te?rico-pr?tica para o desenvolvimento de estudos que utilizem a bioanal?tica, particulamente materiais biol?gicos provenientes de bact?rias, podendo estes ser isolados, DNA, entre outros, em conjunto com ferramentas quimiom?ticas de an?lise. Para isso, buscou-se identificar diferen?as bacterianas quando submetidas a uma fonte de estresse a partir de diferentes t?cnicas anal?ticas. A primeira abordagem foi realizada partindo da bioespectroscopia, utilizando-se de dados espectrosc?picos obtidos na regi?o do infravermelho. A bioespectroscopia na regi?o do infravermelho ? descrita como uma t?cnica n?o invasiva, de alto rendimento, baixo custo (quando comparado com t?cnica padr?es de an?lise) e objetivas, e que possui um enorme potencial na an?lise de bact?rias, complementando ou mesmo substituindo m?todos de diagn?stico de doen?as convencionalmente conduzidos por especialistas atrav?s de m?todos padr?es de an?lises de alto custo e que necessitam de reagentes espec?ficos. Os dados obtidos a partir da bioespectroscopia em amostras bacterianas s?o complexos e apresentam muitas bandas de sobreposi??o sendo necess?ria a aplica??o de ferramentas matem?ticas para superar estas dificuldades. Para isso, algumas ferramentas matem?ticas, como os m?todos de sele??o de vari?veis, que utilizam a an?lise discriminante linear com Algoritmo de Proje??o Sucessiva (SPA-LDA) e Algoritmo Gen?tico (GA-LDA), geralmente s?o utilizadas com a finalidade de facilitando a extra??o de informa??es relevantes. A espectroscopia na regi?o do infravermelho, em espec?fico infravermelho pr?ximo (NIR) e infravermelho com trasformata de Fourier e reflect?ncia total atenuada (ATR-FTIR), em conjunto com m?todos de sele??o de vari?veis (SPA-LDA e GA-LDA) foram utilizadas na discrimina??o de amostras de bact?rias (Sthaphylococcus aureus, Klebsiella pneumoneae e Pseudomonas aeruginosa). Foram identificados prov?veis biomarcadores como lip?deos e prote?nas em ~1550 cm-1 e 1400 cm-1 e vibra??es de DNA em ~1080 cm-1. Valores de sensibilidade de 75% e 95% para modelos de SPA-LDA e 100% e 93% para modelos GA-LDA foram encontrados. Com base nesses resultados, pode-se concluir que o SPA-LDA e GA-LDA em conjunto com a espectroscopia na regi?o do infravermelho mostraram-se ferramentas eficientes melhorando o tempo e custo de diagn?stico possibilitando o tratamento mais r?pido em rela??o aos m?todos padr?es de diagn?stico e, consequentemente, sendo poss?vel evitar a evolu??o de uma poss?vel infec??o. A segunda abordagem foi avaliar poss?veis mudan?as no perfil lipid?mico de bact?rias resultante de sua exposi??o a uma fonte de estresse externa (Ars?nio (III)), utilizando as cianobact?rias Anabaena sp. e Planktothrix agardhii. Os dados foram obtidos a partir a Cromatografia L?quida- Espectrometria de Massas (LC-MS) que por gerar uma matriz de dados muito extensa foi necess?ria a utiliza??o de uma estrat?gia de sele??o proposta recentemente, definida como ROI (do ingl?s regions of interests) que diminui significativamente o tamanho da matriz de dados obtidas por LC-MS. Resolu??o Multivariada de Curvas com M?nimos Quadrados Alternantes (MCR-ALS) foi utilizado como m?todo de resolu??o das fontes de varia??o, recuperando as informa??es de seus componentes puros que se encontravam misturadas. As massas majorit?rias encontradas, sendo algumas delas 766.54, 565.40 e 871.56 (m/z), determinam que as cianobact?rias estudadas, ao serem submetidas a As(III), sofrem mudan?as relacionadas a estruturas que comp?em os processos fotossint?ticos das mesmas. / This doctoral thesis is a theoretical-practical contribution for the development of studies that use bioanalytical, particularly biological materials from bacteria, which can be isolated, DNA, among others, in conjunction with chemistry analysis tools. For this, it was sought to identify bacterial differences when submitted to a source of stress from different analytical techniques. The first approach was based on biospectroscopy, using spectroscopic data obtained in the infrared region. Biospectroscopy in the infrared region is described as a non-invasive, high-throughput, low-cost (when compared with standard analytical techniques) and objective techniques, and has a huge potential in the analysis of bacteria, complementing or even replacing diagnostic methods of diseases conventionally conducted by skilled persons by standard methods of expensive analyzes and requiring specific reagents. The data obtained from biospectroscopy in bacterial samples are complex and have many overlapping bands and it is necessary to apply mathematical tools to overcome these difficulties. For this, some mathematical tools, such as variable selection methods, using Linear Discriminant Analysis with Successive Projection Algorithm (SPA-LDA) and Genetic Algorithm (GA-LDA), are generally used for the purpose of solving these data, facilitating the extraction of information. Infrared spectroscopy, in specific Near Infrared (NIR) and infrared spectroscopy with Fourier transform and Attenuated Total Reflectance (ATR- FTIR), in conjunction with variable selection methods (SPA-LDA and GA-LDA) was used in the discrimination of bacterial samples (Sthaphylococcus aureus, Klebsiella pneumoneae and Pseudomonas aeruginosa). Possible biomarkers such as lipids and proteins were identified at ~ 1550 cm -1 and 1400 cm -1 and DNA vibrations at ~ 1080 cm -1. Sensitivity values of 75% and 95% for SPA-LDA models and 100% and 93% for GA-LDA models were found. Based on these results, it can be concluded that the SPA-LDA and GA- LDA in conjunction with the infrared spectroscopy showed efficient tools improving the time and cost of diagnosis allowing the treatment faster than the standard methods of diagnosis, and consequently, it is possible to avoid the evolution of a possible infection. The second approach was to evaluate possible changes in the lipid profile of bacteria resulting from its exposure to an external stress source (Arsenic (III)), using the cyanobacteria Anabaena sp. and Planktothrix agardhii. The data were obtained from Liquid Chromatography-Mass Spectrometry (LC-MS), which, in order to generate a very extensive data matrix, required the use of a recent selection strategy, defined as ROI (regions of interest), which significantly decreased the Size of the data matrix obtained by LC-MS. Multivariate Curve Resolution - Alternating Least Squares (MCR-ALS) was used as a method to solve variation sources, retrieving the information of its pure components that were mixed. The majority masses found, such as 766.54, 565.40 and 871.56 (m/z), determine that the studied cyanobacteria, when subjected to As (III), undergo changes related to structures that make up the photosynthetic processes of the same.

O presente trabalho apresenta proposições para seleção de variáveis em avaliações sensoriais descritivas e de espectro infravermelho que contribuam com a indústria de alimentos e química através da utilização de métodos de análise multivariada. Desta forma, os objetivos desta tese são: (i) Estudar as principais técnicas de análise multivariada de dados, como são comumente organizadas e como podem contribuir no processo de seleção de variáveis; (ii) Identificar e estruturar técnicas de análise multivariada de dados de forma a construir um método que reduza o número de variáveis necessárias para fins de caracterização, classificação e predição dos produtos; (iii) Reduzir a lista de variáveis/atributos, selecionando aqueles relevantes e não redundantes, reduzindo o tempo de execução e a fadiga imposta aos membros de um painel em avaliações sensoriais; (iv) Validar o método proposto utilizando dados reais; e (v) Comparar diferentes abordagens de análise sensorial voltadas ao desenvolvimento de novos produtos. Os métodos desenvolvidos foram avaliados através da aplicação de estudos de caso, em exemplos com dados reais. Os métodos sugeridos variam com as características dos dados analisados, dados altamente multicolineares ou não e, com e sem variável dependente (variável de resposta). Os métodos apresentam bom desempenho, conduzindo a uma redução significativa no número de variáveis e apresentando índices de adequação de ajuste dos modelos ou acurácia satisfatórios quando comparados aos obtidos mediante retenção da totalidade das variáveis ou comparados a outros métodos dispostos na literatura. Conclui-se que os métodos propostos são adequados para a seleção de variáveis sensoriais e de espectro infravermelho. / This dissertation presents propositions for variable selection in data from descriptive sensory evaluations and near-infrared (NIR) spectrum analyses, based on multivariate analysis methods. There are five objectives here: (i) review the main multivariate analysis techniques, their relationships and potential use in variable selection procedures; (ii) propose a variable selection method based on the techniques in (i) that allows product prediction, classification, and description; (iii) reduce the list of variables/attributes to be analyzed in sensory panels identifying those relevant and non-redundant, such that the time to collect panel data and the fatigue imposed on panelists is minimized; (iv) validate methodological propositions using real life data; and (v) compare different sensory analysis approaches used in new product development. Proposed methods were evaluated through case studies, and vary according to characteristics in the datasets analyzed (data with different degrees of multicollinearity, presenting or not dependent variables). All methods presented good performance leading to significant reduction in the number of variables in the datasets, and leading to models with better adequacy of fit. We conclude that the methods are suitable for datasets from descriptive sensory evaluations and NIR analyses.

Water quality and wetlands represent two vital elements of a healthy coastal ecosystem. Both experienced substantial declines in the U.S. during the 20th century. Overall coastal wetland cover decreased over 50% in the 20th century due to coastal development and water pollution. Management and legislative efforts have successfully addressed some of the problems and threats, but recent research indicates that the diffuse impacts of climate change and non-point source pollution may be the primary drivers of current and future water-quality and wetland stress. In order to respond to these pervasive threats, traditional management approaches need to adopt modern technological tools for more synoptic, frequent and fine-scale monitoring and assessment. In this dissertation, I explored some of the applications possible with new, commercial satellite imagery to better assess the status of coastal ecosystems. Large-scale land-cover change influences the quality of adjacent coastal water. Satellite imagery has been used to derive land-cover maps since the 1960’s. It provides multiple data points with which to evaluate the effects of land-cover change on water quality. The objective of the first chapter of this research was to determine how 40 years of land-cover change in the Tampa Bay watershed (6,500 km2) may have affected turbidity and chlorophyll concentration – two proxies for coastal water quality. Land cover classes were evaluated along with precipitation and wind stress as explanatory variables. Results varied between analyses for the entire estuary and those of segments within the bay. Changes in developed land percent cover best explained the turbidity and chlorophyll-concentration time series for the entire bay (R2 > 0.75, p < 0.02). The paucity of official land-cover maps (i.e. five maps) restricted the temporal resolution of the assessments. Furthermore, most estuaries along the Gulf of Mexico do not have forty years of water-quality time series with which to perform evaluations against land-cover change. Ocean-color satellite imagery was used to derive proxies for coastal water with near-daily satellite observations since 2000. The goal of chapter two was to identify drivers of turbidity variability for 11 National Estuary Program water bodies along the Gulf of Mexico. Land cover assessments could not be used as an explanatory variable because of the low temporal resolution (i.e. approximately one map per five-year period). Ocean color metrics were evaluated against atmospheric, meteorological, and oceanographic variables including precipitation, wind speed, U and V wind vectors, river discharge, and water level over weekly, monthly, seasonal and annual time steps. Climate indices like the North Atlantic Oscillation and El Niño Southern Oscillation index were also examined as possible drivers of long-term changes. Extreme turbidity events were defined by the 90th and 95th percentile observations over each time step. Wind speed, river discharge and El Niño best explained variability in turbidity time-series and extreme events (R2 > 0.2, p < 0.05), but this varied substantially between time steps and estuaries. The background land cover analyses conducted for coastal water quality studies showed that there are substantial discrepancies between the wetland extent estimates mapped by local, state and federal agencies. The third chapter of my research sought to examine these differences and evaluate the accuracy and precision of wetland maps using high spatial-resolution (i.e. two-meter) WorldView-2 satellite imagery. Ground validation data showed that wetlands mapped at two study sites in Tampa Bay were more accurately identified by WorldView-2 than by Landsat imagery (30-meter resolution). When compared to maps produced separately by the National Oceanic and Atmospheric Administration, Southwest Florida Water Management District, and National Wetland Inventory, we found that these historical land cover products overestimated by 2-10 times the actual extent of wetlands as identified in the WorldView-2 maps. We could find no study that had utilized more than six of these commercial images for a given project. Part of the problem is cost of the images, but there is also the cost of processing the images, which is typically done one at a time and with substantial human interaction. Chapter four explains an approach to automate the preprocessing and classification of imagery to detect wetlands within the Tampa Bay watershed (6,500 km2). Software scripts in Python, Matlab and Linux were used to ingest 130 WorldView-2 images and to generate maps that included wetlands, uplands, water, and bare and developed land. These maps proved to be more accurate at identifying forested wetland (78%) than those by NOAA, SWFWMD, and NWI (45-65%) based on ground validation data. Typical processing methods would have required 4-5 months to complete this work, but this protocol completed the 130 images in under 24 hours. Chapter five of the dissertation reviews coastal management case studies that have used satellite technologies. The objective was to illustrate the utility of this technology. The management sectors reviewed included coral reefs, wetlands, water quality, public health, and fisheries and aquaculture.

Abstract. The goal of this case study is to further the understanding of the social and economic structure, such as trade routes and/or prehistoric man’s movement, during prehistory in the inland of Västerbotten, Sweden. This is achieved by studying the sets of lithic tools found in six archaeological sites (RAÄ 977:1 Vilhelmina, RAÄ 553:1 Vilhelmina, RAÄ 132:1 Vilhelmina, RAÄ 519:1 Vilhelmina, RAÄ 399:1 Vilhelmina och RAÄ 129:1 Åsele) using NIR-spectroscopic (Near InfraRed-spectroscopy), statistical and archaeological methods. By using PCA-models (Principal Component Analysis-models) and the classification method SIMCA (Soft Independent Modelling of Class Analogies) on NIR-spectroscopic data collected over the course of this study, it was possible to show signs that prehistoric man in the studied area, might have deposited quartzite materials, not naturally occurring at the RAÄ 519:1 Vilhelmina, Sweden, site. Four geographic areas (the vicinity of the sea Vojm, the North and South part of the sea Malgomaj and the vicinity of the Southwest part of the Ångerman river in the studied area) could also be shown to display distinct patterns in the PCA-models, related to the use of particular combinations of quartzites. These findings lead to the conclusion that prehistoric man in this area, typically used locally available materials for toolmaking. Furthermore, this study resulted in a large NIR-spectroscopic dataset from the archaeological sites that makes up the main material for this study, that may be beneficial to future NIR-spectroscopic studies in archaeology and/or further studies of NIR-spectroscopy applied to lithic materials.

Entre los años 2000 a 2005 se realizaron ensayos en diferentes localidades de las provincias de Buenos Aires y Santa Fe y también se hicieron análisis de laboratorio que, en conjunto, permitieron estudiar y analizar la morfología, el comportamiento agronómico y las características químicas del grano de veintiocho nuevas líneas de endocría prolongada y doce híbridos simples derivados de ellas portadores de genes recesivos de interés comercial. Las nuevas líneas endogámicas CIG y los híbridos simples HC se caracterizan por tener 121 a 15 hotas totales y hasta 2 espigas productivas por planta, revelando esto último un excelente comportamiento de los materiales bajo las condiciones de ensayo. Los híbridos simples sobresalen por su modera arquitectura, manifestada a través de una reducida altura de planta, altura de inservión de la espiga, menor número de hojas y dispuestas en forma erguida respecto al tallo. La prolificidad lograda en los materiales HC es similar a la de los mejores híbridos comerciales cultivados en Argentina. Es destacable el alto grado de precocidad a floración femenina (R1) en los materiales desarrollados, ya que esta fase se alcanza tras acumular una suma térmica inferior a 680,0ºCdía en el 64,3% de las líneas endocriadas y 50% de los híbridos simples HC, por lo que estos materiales ultra precoces corresponden a las clases FAO 100 y 200. El resto de los genotipos necesita acumular 680,0ºC a 720,0 ºC-dia hasta la misma fase fenológica y son calificados como precoces (clase FAO 300-400). El nivel de precocidad de los híbridos HC facilitará su ciltivo en zonas de veranosw cortos y otoños húmedos, como por ejemplo la zona Pampeana Oeste y la Zona Pampeana Sur, así como realizar siembras tardías en la zona Pampeana Norte y en la Región Maicera VI. Las nuevas líneas CIG producen desde 2.371,4 kg grano/ha hasta un máximo de 6.482,7 Kg. grano/ha, superando el umbral mínimo económico que cualquier línea endogámica debe alcanzar para ser empleada en la pr / Corcuera, VR. (2012). Desarrollo y evaluación de nuevo germoplasma de maíz (Zea mays L.) para uso especial en Argentina [Tesis doctoral no publicada]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/16382 / Palancia

This work is focused on methods of real-time vein imaging using a camera in the near infrared region. The theoretical section describes the dependence of reflectance and absorbance of blood and tissue on the wavelength and suggests appropriate ways of illumination and viewing the bloodstream. The paper describes methods for real-time venous processing and projection. Based on theoretical knowledge a device sensing and projecting an image of real time examination of the venous system and a user-friendly programme for operating this device were created. The created device has been tested on a number of people to confirm proper operation.