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Approximately 450 000 people have diabetes in Sweden today, and the number of diabetics only rises. Monitoring blood sugar several times a day is a fundamental part of managing the disease, and reducing the risks of complications. Today’s glucose monitoring devices are invasive and require small needle sticks for a measurement. Providing a painless method of monitoring the blood sugar level would relieve the lives of diabetics world-wide.   The objective of this project was to investigate the absorption spectra of aqueous glucose concentrations (100 to 5000 mg/dl) in the mid infrared region with Fourier Transform spectroscopy (FTIR), and finally implementing a hand-held monochromatic spectrometer to demonstrate a non-invasive concept. The method chosen for implementing the hand-held demo is due to the commercial availability of diodes and detectors at those wavelengths.   The results from the FTIR showed a trend among concentrations in all wavelengths, in between 1180 to 980 cm-1, specifically at 1035 cm-1, but also in the region 2920 to 2850 cm-1. The hand-held spectrometer did not register any transmittance of the glucose samples. For future implementations, 1035 cm-1 should be investigated more in-depth for a hand-held device.

Moisture damage in asphalt mixtures is a complex phenomenon that involves mechanical, chemical, physical and thermodynamic processes. This damage contributes significantly to the premature deterioration of asphalt pavements, which leads to extra cost in highway maintenance and vehicle operations. One key mechanism of how moisture reaches the asphalt-aggregate interface is by its permeation or diffusion through the asphalt binder or mastic. Different techniques are available for diffusion coefficient measurement of a wide variety of polymersolvent systems. For the asphalt-water system studied, the focus is on two techniques: (i) Fourier Transform Infrared (FTIR)-Attenuated Total Reflectance (ATR) spectrometry and (ii) Gravimetric Sorption Measurements. In the FTIR-ATR experiments, asphalt binders are under investigation. Water shows strong absorption in the infrared region and the FTIR-ATR technique has the ability to monitor both the kinetics of moisture ingress as well as any chemical changes occurring during the test. The changes in concentration can be directly related to change in the absorbance measured during the experiment. The hysteresis of water diffusion in asphalt binders is also monitored through this technique. In the gravimetric sorption experiments, cylindrical Fine Aggregate Mixtures (FAM) were investigated. The gravimetric techniques, which directly follow mass change with time, are among the most used techniques probably because of their simplicity. In this experiment, the Saturated Surface-Dry (SSD) weight of FAM samples at room temperature and at 100 degrees F is monitored until it reaches the equilibrium. The measurements of: (i) water uptake and (ii) the diffusion coefficient were made at both temperatures. A dual mode diffusion model was shown to better represent the diffusion of water through asphalt binders. The rate of moisture diffusion in asphalt binders was proved to be dependent on the history of exposure of the asphalt binder to the moisture. Moisture uptake and diffusivity of water through FAM is dependent on the type of aggregate and asphalt binder used to prepare the FAM.

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The potential of using FTIR imaging as analytical technique combined with pre-processing and multivariate analysis methods was investigated. FTIR spectroscopy has been used in the past to investigate aspects of prostate cancer cells and tissues, successfully showing the separation of spectral data taken from benign prostate samples and cancerous prostate samples of varying Gleason grade. This work was ground-breaking, diagnosing different grades of cancer in the same way to the original histopathologist-assigned grades of the tissue. The advent of FTIR imaging and its recent commercial availability has allowed the much more specific collection of FTIR spectra in the form of infrared images corresponding to hyperspectral cubes of data. Optimised protocols for FTIR imaging were developed for the collection of such images from prostate cancer tissue samples, so that the highest quality data could be obtained as time efficiently as possible. With the recent development of a resonant Mie scattering correction algorithm, the pre-processing of data could be done rigorously, eliminating all physical effects from spectral data for the first time. Hierarchical cluster analysis and K-means cluster analysis were employed as image clustering methods to classify the tissue based on morphology. Imaging data that had RMieS-EMSC, vector normalisation and a second derivative applied showed the best cluster assignment as advised by an experienced histopathologist.A large scale study was devised based on the author’s previous work to try and classify metastatic from non-metastatic prostate cancer epithelium using FTIR images. A method for the isolation of epithelial spectra was devised by the immunohistochemical staining of the tissue sample after data collection to highlight the epithelium, and overlaying the optical image of the stained tissue with the FTIR image. Resulting epithelial spectra were extracted from the FTIR images of the two tissue classes. Principal component analysis was applied to the data, and artificial neural network were constructed using training and test sets of patient-associated spectra. Experiments were done investigating whether non-metastatic cancer epithelium classified differently to non-cancerous epithelium, and whether epithelial spectra from patients with metastatic cancer would classify differently to patients with non-metastatic cancer. The non-metastatic data did not separate well from the non-cancer data. PCA results showed the metastatic data separated from the non-metastatic data very well, and seemingly robust ANNs were also developed to classify the data.

Alkali-silica reaction (ASR) in cement is a major contributor to failure of cement structures around the world, causing increased repair costs and possible rebuild expenses. Alkali levels are indicative of the potential for ASR and are therefore measured and quantified. A linear correlation relating cement alkali concentration measured by X-ray fluorescence spectroscopy (XRF) and peak ratio measured by Fourier transform infrared spectroscopy (FTIR) is developed. Regression analysis of plots correlating alkali content measured by FTIR absorption band (750 cm-1/923 cm-1) ratio versus equivalent alkali (Na2O)e (%Na2O + 0.658 % K2O) quantified by XRF show linear correlation coefficient, R2, of 0.97. Results of this investigation are discussed in terms of microstructural disorder coefficient Cd which is a reactivity criterion for ASR-susceptible aggregates proposed by Bachiorrini [31]. XRF is a popular technique for alkali quantification but FTIR is faster, safer, and less expensive technique compared to XRF. Portable instrumentation is available for both techniques but FTIR systems are less expensive.

Demonstrou-se pela primeira vez que é possível determinar surfactantes e água em formulações de Sabonetes Líquidos (SL) e Shampoos (SH), direta e simultaneamente pela técnica de infravermelho por transformada de Fourier (FTIR) acoplada à uma cela de reflectância total atenuada (ATR). Tradicionalmente, a principal aplicação do infravermelho médio (2,50 - 15,0 µm) é a identificação de compostos orgânicos. O desenvolvimento de novos acessórios, principalmente de ATR, os avanços na área de microinformática e de métodos quimiométricos, vem viabilizando as análises quantitativas rápidas com excelentes resultados mesmo em meio aquoso. A determinação simultânea de surfactantes em formulações por FTIR-ATR é investigada em detalhes nesta tese. Dentre os surfactantes utilizados, o Lauril Éter Sulfato de Sódio (LESS) e a Cocoamidopropil Betaína (CAPB) são comuns em ambas as formulações, sendo a Coco Dietanolamida (CDEA) empregada em shampoo e o Alquilpoliglicosídeo (APG) em sabonete líquido. Espectros de absorbância de amostras padrão e de verificação foram adquiridos na região do infravermelho médio (800-1600 e 1900-3000 cm-I). Para a regressão de mínimos quadrados clássicos (CLSR), selecionou-se 200 números de onda, enquanto que para a regressão de mínimos quadrados inversos (ILSR), apenas 10. Nas regressões de componentes principais (PCR) e de mínimos quadrados parciais (PLSRI e PLSR2), utilizaram-se de 300 à 1100 números de onda. Dois conjuntos de amostras padrão foram preparados, o primeiro, contendo 27 misturas padrão, foi estudado somente pelos métodos CLSR e ILSR, enquanto que o segundo conjunto, contendo 48 amostras padrão, foi avaliado por todos os métodos mencionados acima. A seleção das regiões de quantificação favoreceu números de onda dos componentes minoritários CAPB, APG e CDEA e resultados satisfatórios foram encontrados para 18 amostras de shampoo e sabonete líquido. Interferentes como NaCl e perfume foram incluídos no segundo conjunto e os métodos PCR e PLSR proporcionaram melhores resultados. Os erros relativos (RSEP%) para água (correspondendo a 84-88% do produto) e LESS (6-10%) não excederam 1%; para CAPB (<3%) e CDEA (<2%), o RSEP% situou-se entre de 2-4% e para APG (<3%), não excedeu 5%. Avaliações do processo de normalização, repetibilidade, vulnerabilidade a interferentes (perfumes), redução no número de padrões de calibração foram conduzidos, encontrando-se resultados satisfatórios para todos os casos, com erro relativo inferior à 5,0%. Um dispositivo simples para injeção direta da amostras no acessório de ATR foi construído, permitindo aumentar a freqüência analítica de 20 para 60 análises por hora. / It is demonstrated for the first time that the principal constituents of a shampoo as well as of a liquid soap -three surfactants and water- can be determined directly, simultaneously and quickly in undiluted samples by Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) spectroscopy in the middle infrared region, despite the broad absorption bands ofthe solvent. The main application of the middle infrared (2,50 - 15,0 µm) was the identification of organic compounds. The development of new accessories, such as ATR, and the advance of computers and chemometrics, extended the technique to quantitative analysis, with excellent results. The simultaneous determination of surfactants in shampoos and liquid soap formulations by FTIRA TR is investigated in detail in this thesis. Two of the surfactants, sodium lauryl ether sulfate (LESS) and cocoamidopropyl betaine (CAPB) are common to both formulations; alkylpolyglucoside (APG) is the third surfactant of the liquid soap and cocodiethanolamide (CDEA), the corresponding ingredient of the shampoo. Absorbance data of the undiluted verification samples and calibration standards was collected in the middle infrared region of the spectrum (800-1600 and 1900-3000 cm-1). Five methods of multivariate quantification were compared: Classical Least Squares Regression (CLSR), where absorbance data measured at 200 wavenumbers was processed, Inverse Least Squares Regression (ILSR), were data at 10 selected wavenumbers was analyzed, Principal Components Regression (PCR), and Partial Least Squares Regression, which has two different approaches, PLSR1 and PLSR2. Two sets of standard samples were prepared for the method calibration. The first one, consisting of 27 standard mixtures, was evaluated by the CLSR and ILSR methods; a second set, with 48 standards, was evaluated by all the methods mentioned above. Potential interfering, such as NaCI and perfume, were inc\\uded in this second set. By favoring wavenumbers where absorption bands of the minor components (CAPB in both formulations, APG in the liquid soap and CDEA in the shampoo) are more intense, good results were obtained for 18 simulated samples of shampoo and 18 samples of liquid soap. For the second set, PCR and PLSR methods were most favorable; relative errors (RSEP%) for water (major component, 84-88%) and LESS (6-10%) did not exceed 1%; for CAPB (<3%) and CDEA(<2%), RSEP% of 2-4% were observed, and for APG(<3%), 5% was not exceeded. Tests for repeatability, normalization performance evaluation, effect of interferents presented favorable results. A simple device for direct sample injection was designed and evaluated. It permitted an increase ofthe analytical frequency from 20 to 60 samples per hour.

A identificação de isolados dentro de algumas espécies de fungos filamentosos é de interesse médico, agrícola e industrial. Dentro do gênero Metarhizium, por exemplo, a identificação de espécies vêm sendo constantemente modificada devido a análise genética. Nesse contexto, o desenvolvimento de novas estratégias para a identificação rápida e confiável de microrganismos de maneira geral, e de fungos especificamente, é desejável. A espectroscopia no infravermelho por transformada de Fourier (FTIR) tornou-se amplamente difundida na medicina e biologia por fornecer rapidamente informações capazes de caracterizar bioquimicamente uma amostra. Assim, o objetivo desta pesquisa foi utilizar a espectroscopia de FTIR para a caracterização e classificação de linhagens e de espécies dos gêneros Aspergillus e Metarhizium, além da comparação entre diferentes metodologias para classificação. Foram selecionadas duas espécies do gênero Aspergillus: Aspergillus nidulans (ATCC 10074); Aspergillus flavus (ATCC 1410) com conídios verde e branco, obtidas da ATCC \"American Type Culture Collection\"(Manassas, VA), e seis espécies do gênero Metarhizium: Metarhizium acridum (ARSEF 324); Metarhizium acridum (ARSEF 3391); Metarhizium acridum (ARSEF 7486); Metarhizium anisopliae (ARSEF 5749); Metarhizium brunmeum (ARSEF 1095) e Metarhizium brunmeum (ARSEF 5626), obtidas da \"USDA-ARSEF collection of Entomopathogenic Fungal Cultures\"(U.S. Plant, Soil and Nutrition Laboratory, Ithaca, NY). O cultivo de todas as espécies foi feito em laboratório. As espécies A. nidulans ATCC 10074 e M. acridum ARSEF324 foram usadas para avaliar a influência da luz e do pH do meio de cultura sobre o crescimento dos fungos. Os valores de pH do meio estudados variaram ente 5 e 8. Para obter os espectros de absorção, os conídios foram delicadamente retirados e depositados sobre o cristal de ATR do espectrômetro do FTIR. Os espectros foram normalizados vetorialmente e subdivididos em quatro intervalos: 910-1178 cm-1 , 1178-1490 cm-1 , 1490-1790 cm-1 e 2810-2990 cm-1 . Parâmetros espectroscópicos como o deslocamento do pico de absorção e as razões entre áreas sob as bandas foram calculadas para todos os espectros coletados. O teste estatístico t-Student foi aplicado a estes parâmetros para diferenciar as amostras. Ambas as análises foram realizadas pelo programa Origin 8.5. A análise de componentes principais e agrupamento foram realizada usando o programa Minitab 16. As técnicas utilizadas para análise foram capazes de diferenciar as amostras de Aspergillus crescidas na presença e na ausência de luz, mas o mesmo não foi possível para o Metarhizium. Dentre os valores de pH do meio de cultura foi possível apenas a diferenciação do pH 8. O A. flavus com conídios brancos e verdes foram diferenciados entre si assim como entre eles e os A. nidulans. Entre as espécies foi possível obter a classificação de acordo com a taxonomia através da região espectral 1178-1490 cm-1. As quatro metodologias foram consideradas adequadas para análise dos espectros de absorção, entretanto o deslocamento de pico e a razão entre as áreas são viáveis apenas para um número pequeno de amostras enquanto o PCA e o cluster são viáveis para um número grande de amostras. / The identification of isolates within some species of filamentous fungi has medical, agricultural and industrial interest. Within the genus Metarhizium, for example, species identification is being constantly changed due to genetic analysis. In this context, the development of new strategies for the rapid and reliable identification of microorganisms in general, and specifically of fungi is desirable. Fourier Transform Infrared Spectroscopy (FTIR) has become widespread in medicine and biology by providing information quickly able to biochemically characterize a sample. The aim of this research was to use FTIR spectroscopy for characterization and classification of strains and species of the genera Aspergillus and Metarhizium and compare different methods for classification. We selected two strains of the genus Aspergillus: Aspergillus nidulans (ATCC 10074), Aspergillus flavus (ATCC 1410) with green and white conidia, obtained from ATCC \"American Type Culture Collection\"(Manassas, VA), and six strains of Metarhizium: Metarhizium acridum (ARSEF 324); Metarhizium acridum (ARSEF 3391); Metarhizium acridum (ARSEF 7486), Metarhizium anisopliae (ARSEF 5749); Metarhizium brunmeum (ARSEF 1095) and Metarhizium brunmeum (ARSEF 5626), obtained the \"USDA-ARSEF collection of Entomopathogenic Fungal Cultures \"(U.S. Plant, Soil and Nutrition Laboratory, Ithaca, NY). The cultivation of all species were made in the laboratory. The species A. nidulans (ATCC 10074) and M. acridum (ARSEF 324) were used to evaluate the influence of light and pH of the culture medium on the growth of fungi. The pH values of the medium studied ranged between 5 and 8. To obtain the absorption spectra, the conidia were gently removed and deposited on the ATR crystal of FTIR spectrometer. The absorption spectra were vector normalized and divided in four ranges: 910-1178 cm-1, 1178-1490cm-1, 1490-1790cm-1 and 2810-2990cm-1. Spectroscopic parameters as the displacement of the absorption peak and the ratios of the areas under the bands were calculated for all spectra collected. The statistical test t-Student was applied on these parameters to differentiate the samples. Both analyzes were performed by the program Origin 8.5. The principal component analysis and cluster analysis were performed using Minitab 16. The techniques used for analysis were able to differentiate samples of Aspergillus grown in the presence and absence of light, but it was not possible to Metarhizium. Among the pH of the culture medium was only possible to identify the pH 8. The A. flavus with white and green conidia were differentiated among themselves and between them and the A. nidulans. Among the strains of the same specie it was possible to obtain the correct classification according to the taxonomy through spectral region 1178-1490 cm-1. The four methods were considered appropriate for the analysis of absorption spectra, however displacement of the absorption peak and the ratios of the areas are feasible for a small number of samples and the multivariate analysis are feasible for a large number of samples.