Independent measurement of biogenic silica in sediments by FTIR spectroscopy and PLS regression

We present an independent calibration model for the determination of biogenic silica (BSi) in sediments, developed from analysis of synthetic sediment mixtures and application of Fourier transform infrared spectroscopy (FTIRS) and partial least squares regression (PLSR) modeling. In contrast to current FTIRS applications for quantifying BSi, this new calibration is independent from conventional wet-chemical techniques and their associated measurement uncertainties. This approach also removes the need for developing internal calibrations between the two methods for individual sediments records. For the independent calibration, we produced six series of different synthetic sediment mixtures using two purified diatom extracts, with one extract mixed with quartz sand, calcite, 60/40 quartz/calcite and two different natural sediments, and a second extract mixed with one of the natural sediments. A total of 306 samples—51 samples per series—yielded BSi contents ranging from 0 to 100 %. The resulting PLSR calibration model between the FTIR spectral information and the defined BSi concentration of the synthetic sediment mixtures exhibits a strong cross-validated correlation ( R2cv = 0.97) and a low root-mean square error of cross-validation (RMSECV = 4.7 %). Application of the independent calibration to natural lacustrine and marine sediments yields robust BSi reconstructions. At present, the synthetic mixtures do not include the variation in organic matter that occurs in natural samples, which may explain the somewhat lower prediction accuracy of the calibration model for organic-rich samples.

Morphometrics data on Holocene Melanopsidae of Lake Petea

The dataset includes measurements of Microcolpia parreyssii parreyssii (Philippi, 1847) and Microcolpia parreyssii sikorai (Brusina, 1903) from Holocene deposits of Lake Petea near Oradea, Romania. Additionally, the tps-files generated with the program TpsDig2 and containing pairwise x,y-coordinates describing the outlines of the digitized images are supplied. Finally, the matrix of Fourier coefficients resulting from the Fast Fourier Transform is provided.

Diseño de una interfaz de representación gráfica de la base de datos de HRTF

El actual proyecto consiste en la creación de una interfaz gráfica de usuario (GUI) en entorno de MATLAB que realice una representación gráfica de la base de datos de HRTF (Head-Related Transfer Function). La función de transferencia de la cabeza es una herramienta muy útil en el estudio de la capacidad del ser humano para percibir su entorno sonoro, además de la habilidad de éste en la localización de fuentes sonoras en el espacio que le rodea. La HRTF biaural (terminología para referirse al conjunto de HRTF del oído izquierdo y del oído derecho) en sí misma, posee información de especial interés ya que las diferencias entre las HRTF de cada oído, conceden la información que nuestro sistema de audición utiliza en la percepción del campo sonoro. Por ello, la funcionalidad de la interfaz gráfica creada presenta gran provecho dentro del estudio de este campo. Las diferencias interaurales se caracterizan en amplitud y en tiempo, variando en función de la frecuencia. Mediante la transformada inversa de Fourier de la señal HRTF, se obtiene la repuesta al impulso de la cabeza, es decir, la HRIR (Head-Related Impulse Response). La cual, además de tener una gran utilidad en la creación de software o dispositivos de generación de sonido envolvente, se utiliza para obtener las diferencias ITD (Interaural Time Difference) e ILD (Interaural Time Difference), comúnmente denominados “parámetros de localización espacial”. La base de datos de HRTF contiene la información biaural de diferentes puntos de ubicación de la fuente sonora, formando una red de coordenadas esféricas que envuelve la cabeza del sujeto. Dicha red, según las medidas realizadas en la cámara anecoica de la EUITT (Escuela Universitaria de Ingeniería Técnica de Telecomunicación), presenta una precisión en elevación de 10º y en azimut de 5º. Los receptores son dos micrófonos alojados en el maniquí acústico llamado HATS (Hats and Torso Simulator) modelo 4100D de Brüel&Kjaer. Éste posee las características físicas que influyen en la percepción del entorno como son las formas del pabellón auditivo (pinna), de la cabeza, del cuello y del torso humano. Será necesario realizar los cálculos de interpolación para todos aquellos puntos no contenidos en la base de datos HRTF, este proceso es sumamente importante no solo para potenciar la capacidad de la misma sino por su utilidad para la comparación entre otras bases de datos existentes en el estudio de este ámbito. La interfaz gráfica de usuario está concebida para un manejo sencillo, claro y predecible, a la vez que interactivo. Desde el primer boceto del programa se ha tenido clara su filosofía, impuesta por las necesidades de un usuario que busca una herramienta práctica y de manejo intuitivo. Su diseño de una sola ventana reúne tanto los componentes de obtención de datos como los que hacen posible la representación gráfica de las HRTF, las HRIR y los parámetros de localización espacial, ITD e ILD. El usuario podrá ir alternando las representaciones gráficas a la vez que introduce las coordenadas de los puntos que desea visualizar, definidas por phi (elevación) y theta (azimut). Esta faceta de la interfaz es la que le otorga una gran facilidad de acceso y lectura de la información representada en ella. Además, el usuario puede introducir valores incluidos en la base de datos o valores intermedios a estos, de esta manera, se indica a la interfaz la necesidad de realizar la interpolación de los mismos. El método de interpolación escogido es el de la ponderación de la distancia inversa entre puntos. Dependiendo de los valores introducidos por el usuario se realizará una interpolación de dos o cuatro puntos, siendo éstos limítrofes al valor introducido, ya sea de phi o theta. Para añadir versatilidad a la interfaz gráfica de usuario, se ha añadido la opción de generar archivos de salida en forma de imagen de las gráficas representadas, de tal forma que el usuario pueda extraer los datos que le interese para cualquier valor de phi y theta. Se completa el presente proyecto fin de carrera con un trabajo de investigación y estudio comparativo de la función y la aplicación de las bases de datos de HRTF dentro del marco científico y de investigación. Esto ha hecho posible concentrar información relacionada a través de revistas científicas de investigación como la JAES (Journal of the Audio Engineering Society) o la ASA (Acoustical Society of America), además, del IEEE ( Institute of Electrical and Electronics Engineers) o la “Web of knowledge” entre otras. Además de realizar la búsqueda en estas fuentes, se ha optado por vías de información más comunes como Google Académico o el portal de acceso “Ingenio” a los todos los recursos electrónicos contenidos en la base de datos de la universidad. El estudio genera una ampliación en el conocimiento de la labor práctica de las HRTF. La mayoría de los estudios enfocan sus esfuerzos en mejorar la percepción del evento sonoro mediante su simulación en la escucha estéreo o multicanal. A partir de las HRTF, esto es posible mediante el análisis y el cálculo de datos como pueden ser las regresiones, siendo éstas muy útiles en la predicción de una medida basándose en la información de la actual. Otro campo de especial interés es el de la generación de sonido 3D. Mediante la base de datos HRTF es posible la simulación de una señal biaural. Se han diseñado algoritmos que son implementados en dispositivos DSP, de tal manera que por medio de retardos interaurales y de diferencias espectrales es posible llegar a un resultado óptimo de sonido envolvente, sin olvidar la importancia de los efectos de reverberación para conseguir un efecto creíble de sonido envolvente. Debido a la complejidad computacional que esto requiere, gran parte de los estudios coinciden en desarrollar sistemas más eficientes, llegando a objetivos tales como la generación de sonido 3D en tiempo real. ABSTRACT. This project involves the creation of a Graphic User Interface (GUI) in the Matlab environment which creates a graphic representation of the HRTF (Head-Related Transfer Function) database. The head transfer function is a very useful tool in the study of the capacity of human beings to perceive their sound environment, as well as their ability to localise sound sources in the area surrounding them. The binaural HRTF (terminology which refers to the HRTF group of the left and right ear) in itself possesses information of special interest seeing that the differences between the HRTF of each ear admits the information that our system of hearing uses in the perception of each sound field. For this reason, the functionality of the graphic interface created presents great benefits within the study of this field. The interaural differences are characterised in space and in time, varying depending on the frequency. By means of Fourier's transformed inverse of the HRTF signal, the response to the head impulse is obtained, in other words, the HRIR (Head-Related Impulse Response). This, as well as having a great use in the creation of software or surround sound generating devices, is used to obtain ITD differences (Interaural Time Difference) and ILD (Interaural Time Difference), commonly named “spatial localisation parameters”. The HRTF database contains the binaural information of different points of sound source location, forming a network of spherical coordinates which surround the subject's head. This network, according to the measures carried out in the anechoic chamber at the EUITT (School of Telecommunications Engineering) gives a precision in elevation of 10º and in azimuth of 5º. The receivers are two microphones placed on the acoustic mannequin called HATS (Hats and Torso Simulator) Brüel&Kjaer model 4100D. This has the physical characteristics which affect the perception of the surroundings which are the forms of the auricle (pinna), the head, neck and human torso. It will be necessary to make interpolation calculations for all those points which are not contained the HRTF database. This process is extremely important not only to strengthen the database's capacity but also for its usefulness in making comparisons with other databases that exist in the study of this field. The graphic user interface is conceived for a simple, clear and predictable use which is also interactive. Since the first outline of the program, its philosophy has been clear, based on the needs of a user who requires a practical tool with an intuitive use. Its design with only one window unites not only the components which obtain data but also those which make the graphic representation of the HRTFs possible, the hrir and the ITD and ILD spatial location parameters. The user will be able to alternate the graphic representations at the same time as entering the point coordinates that they wish to display, defined by phi (elevation) and theta (azimuth). The facet of the interface is what provides the great ease of access and reading of the information displayed on it. In addition, the user can enter values included in the database or values which are intermediate to these. It is, likewise, indicated to the interface the need to carry out the interpolation of these values. The interpolation method is the deliberation of the inverse distance between points. Depending on the values entered by the user, an interpolation of two or four points will be carried out, with these being adjacent to the entered value, whether that is phi or theta. To add versatility to the graphic user interface, the option of generating output files in the form of an image of the graphics displayed has been added. This is so that the user may extract the information that interests them for any phi and theta value. This final project is completed with a research and comparative study essay on the function and application of HRTF databases within the scientific and research framework. It has been possible to collate related information by means of scientific research magazines such as the JAES (Journal of the Audio Engineering Society), the ASA (Acoustical Society of America) as well as the IEEE (Institute of Electrical and Electronics Engineers) and the “Web of knowledge” amongst others. In addition to carrying out research with these sources, I also opted to use more common sources of information such as Academic Google and the “Ingenio” point of entry to all the electronic resources contained on the university databases. The study generates an expansion in the knowledge of the practical work of the HRTF. The majority of studies focus their efforts on improving the perception of the sound event by means of its simulation in stereo or multichannel listening. With the HRTFs, this is possible by means of analysis and calculation of data as can be the regressions. These are very useful in the prediction of a measure being based on the current information. Another field of special interest is that of the generation of 3D sound. Through HRTF databases it is possible to simulate the binaural signal. Algorithms have been designed which are implemented in DSP devices, in such a way that by means of interaural delays and wavelength differences it is possible to achieve an excellent result of surround sound, without forgetting the importance of the effects of reverberation to achieve a believable effect of surround sound. Due to the computational complexity that this requires, a great many studies agree on the development of more efficient systems which achieve objectives such as the generation of 3D sound in real time.

Analytical study of the thermal behaviour and stability of a small satellite

In this work the thermal analysis of a small satellite orbiting around the Earth has been approached by direct integration of the heat balance equations of a two-node reduced model, obtaining a linearized second order ODE problem, similar in form to the classical case of the forced vibration of a damped system. As the thermal loads (solar radiation, albedo, etc.) are harmonic, the problem is solved by means of Fourier analysis methods. Research on that field can be directly applied to the analysis of thermal problems and the results obtained are satisfactory. Working on the frequency domain streamlines the analysis, simplifies the study and facilitates the experimental testing. The transfer functions are obtained for the two-node case but the study can be extended to an n-node model.

Mode matches and their locations in the hydrophobic free energy sequences of peptide ligands and their receptor eigenfunctions

Patterns in sequences of amino acid hydrophobic free energies predict secondary structures in proteins. In protein folding, matches in hydrophobic free energy statistical wavelengths appear to contribute to selective aggregation of secondary structures in “hydrophobic zippers.” In a similar setting, the use of Fourier analysis to characterize the dominant statistical wavelengths of peptide ligands’ and receptor proteins’ hydrophobic modes to predict such matches has been limited by the aliasing and end effects of short peptide lengths, as well as the broad-band, mode multiplicity of many of their frequency (power) spectra. In addition, the sequence locations of the matching modes are lost in this transformation. We make new use of three techniques to address these difficulties: (i) eigenfunction construction from the linear decomposition of the lagged covariance matrices of the ligands and receptors as hydrophobic free energy sequences; (ii) maximum entropy, complex poles power spectra, which select the dominant modes of the hydrophobic free energy sequences or their eigenfunctions; and (iii) discrete, best bases, trigonometric wavelet transformations, which confirm the dominant spectral frequencies of the eigenfunctions and locate them as (absolute valued) moduli in the peptide or receptor sequence. The leading eigenfunction of the covariance matrix of a transmembrane receptor sequence locates the same transmembrane segments seen in n-block-averaged hydropathy plots while leaving the remaining hydrophobic modes unsmoothed and available for further analyses as secondary eigenfunctions. In these receptor eigenfunctions, we find a set of statistical wavelength matches between peptide ligands and their G-protein and tyrosine kinase coupled receptors, ranging across examples from 13.10 amino acids in acid fibroblast growth factor to 2.18 residues in corticotropin releasing factor. We find that the wavelet-located receptor modes in the extracellular loops are compatible with studies of receptor chimeric exchanges and point mutations. A nonbinding corticotropin-releasing factor receptor mutant is shown to have lost the signatory mode common to the normal receptor and its ligand. Hydrophobic free energy eigenfunctions and their transformations offer new quantitative physical homologies in database searches for peptide-receptor matches.

Lyophilization-induced reversible changes in the secondary structure of proteins.

Changes in the secondary structure of some dozen different proteins upon lyophilization of their aqueous solutions have been investigated by means of Fourier-transform infrared spectroscopy in the amide III band region. Dehydration markedly (but reversibly) alters the secondary structure of all the proteins studied, as revealed by both the quantitative analysis of the second derivative spectra and the Gaussian curve fitting of the original infrared spectra. Lyophilization substantially increases the beta-sheet content and lowers the alpha-helix content of all proteins. In all but one case, proteins become more ordered upon lyophilization.

A new algorithm to accelerate harmonic analysis of time series

The Lomb periodogram has been traditionally a tool that allows us to elucidate if a frequency turns out to be important for explaining the behaviour of a given time series. Many linear and nonlinear reiterative harmonic processes that are used for studying the spectral content of a time series take into account this periodogram in order to avoid including spurious frequencies in their models due to the leakage problem of energy from one frequency to others. However, the estimation of the periodogram requires long computation time that makes the harmonic analysis slower when we deal with certain time series. Here we propose an algorithm that accelerates the extraction of the most remarkable frequencies from the periodogram, avoiding its whole estimation of the harmonic process at each iteration. This algorithm allows the user to perform a specific analysis of a given scalar time series. As a result, we obtain a functional model made of (1) a trend component, (2) a linear combination of Fourier terms, and (3) the so-called mixed secular terms by reducing the computation time of the estimation of the periodogram.

A composite leading indicator of the inflation cycle for the Euro area

We evaluate the performance of composite leading indicators of turning points of inflation in the Euro area, constructed by combining the techniques of Fourier analysis and Kalman filters with the National Bureau of Economic Research methodology. In addition, the study compares the empirical performance of Euro Simple Sum and Divisia monetary aggregates and provides a tentative answer to the issue of whether or not the UK should join the Euro area. Our findings suggest that, first, the cyclical pattern of the different composite leading indicators very closely reflect that of the inflation cycle for the Euro area; second, the empirical performance of the Euro Divisia is better than its Simple Sum counterpart and third, the UK is better out of the Euro area. © 2005 Taylor & Francis Group Ltd.

Potassium catalysis in the pyrolysis behaviour of short rotation willow coppice

Short rotation willow coppice (SRC) and a synthetic biomass, a mixture of the basic biomass components (cellulose, hemicellulose and lignin), have been investigated for the influence of potassium on their pyrolysis behaviours. The willow sample was pre-treated to remove salts and metals by hydrochloric acid, and this demineralised sample was impregnated with potassium. The same type of pre-treatment was applied to components of the synthetic biomass. Characterisation was performed using thermogravimetric analysis with measurement of products by means of Fourier transform infrared spectroscopy (TGA-FTIR) and pyrolysis-gas chromatography-mass spectrometry (PY-GC-MS). A comparison of product distributions and kinetics are reported. While the general features of decomposition of SRC are described well by an additive behaviour of the individual components, there are some differences in the magnitude of the influence of potassium, and on the products produced. For both SRC and the synthetic biomass, TGA traces indicate catalytic promotion of both of the two-stages of biomass decomposition, and potassium can lower the average apparent first-order activation energy for pyrolysis by up to 50 kJ/mol. For both SRC and synthetic biomass the yields and distribution of pyrolysis products have been influenced by the presence of the catalyst. Potassium catalysed pyrolysis increases the char yields markedly and this is more pronounced for synthetic biomass than SRC. Gas evolution profiles during pyrolysis show the same general features for both SRC and synthetic biomass. Relative methane yields increase during the char formation stage of pyrolysis of the potassium doped samples. The evolution profiles of acetic acid and formaldehyde change, and these products are seen in lower relative amounts for both the demineralised samples. A greater variation in pyrolysis products is observed from the treated SRC samples compared to the different synthetic biomass samples. Furthermore, substituted phenols from lignin pyrolysis are more dominant in the pyrolysis profiles of the synthetic biomass than of the SRC, implying that the extracted lignins used in the synthetic biomass yield a greater fraction of monomeric type species than the lignocellulosic cell wall material of SRC. For both types of samples, PY-GS-MS analyses show that potassium has a significant influence on cellulose decomposition markers, not just on the formation of levoglucosan, but also other species from the non-catalysed mechanism, such as 3,4-dihydroxy-3-cyclobutene-1,2-dione. © 2007 Elsevier Ltd. All rights reserved.

Nonlinear spectral management:linearization of the lossless fiber channel

Using the integrable nonlinear Schrodinger equation (NLSE) as a channel model, we describe the application of nonlinear spectral management for effective mitigation of all nonlinear distortions induced by the fiber Kerr effect. Our approach is a modification and substantial development of the so-called eigenvalue communication idea first presented in A. Hasegawa, T. Nyu, J. Lightwave Technol. 11, 395 (1993). The key feature of the nonlinear Fourier transform (inverse scattering transform) method is that for the NLSE, any input signal can be decomposed into the so-called scattering data (nonlinear spectrum), which evolve in a trivial manner, similar to the evolution of Fourier components in linear equations. We consider here a practically important weakly nonlinear transmission regime and propose a general method of the effective encoding/modulation of the nonlinear spectrum: The machinery of our approach is based on the recursive Fourier-type integration of the input profile and, thus, can be considered for electronic or all-optical implementations. We also present a novel concept of nonlinear spectral pre-compensation, or in other terms, an effective nonlinear spectral pre-equalization. The proposed general technique is then illustrated through particular analytical results available for the transmission of a segment of the orthogonal frequency division multiplexing (OFDM) formatted pattern, and through WDM input based on Gaussian pulses. Finally, the robustness of the method against the amplifier spontaneous emission is demonstrated, and the general numerical complexity of the nonlinear spectrum usage is discussed. © 2013 Optical Society of America.

Desenvolvimento de um biossensor para Ácido Glutâmico

A presente dissertação tem com objetivo o desenvolvimento de um biossensor com base nos polímeros de impressão molecular para a deteção de uma molécula alvo, o ácido glutâmico que é convertido em glutamina pela glutamina sintetase, recorrendo à potenciometria. Nas células neoplásicas a glutamina não é sintetizada podendo-se considerar que o ácido glutâmico é um potencial agente anti-cancro. A técnica de impressão molécular utilizada foi a polimerização em bulk, combinando a acrilamida e a bis acrilamida com o ácido glutâmico. Para se verificar se a resposta potenciométrica obtida era de facto da molécula alvo foram preparados em paralelo com os sensores, materiais de controlo, ou seja, moléculas sem impressão molécular (NIP). Para se controlar a constituíção química dos vários sensores nomeadamente, do NIP e do polímero de impressão molecular (MIP) antes e após a remoção bem como a molécula foram realizados estudos de Espetroscopia de Infravermelhos de Transformada de Fourier (FTIR), Scanning electron microscope (SEM) e Espetroscopia de Raios X por dispersão em energia (EDS). Os materiais desenvolvidos foram aplicados em várias membranas que diferiam umas das outras, sendo seletivas ao ião. A avaliação das características gerais das membranas baseou-se na análise das curvas de calibração, conseguidas em meios com pHs diferentes, comparando os vários elétrodos. O pH 5 foi o que apresentou melhor resultado, associado a uma membrana que continha um aditivo, o p-tetra-octilphenol, e com o sensor com percentagem de 3%. Posto isto, testou-se em material biológico, urina, com as melhores características quer em termos de sensibilidade (18,32mV/década) quer em termos de linearidade (1,6x10-6 a 1,48x10-3 mol/L). Verificou-se ainda que aplicando iões interferentes na solução, estes não interferem nesta, podendo ser aplicados na amostra sem que haja alteração na resposta potenciométrica. O elétrodo é capaz de distinguir o ácido glutâmico dos restantes iões presentes na solução.

К вопросу вычисления трансформант поля аномалии силы тяжести с использованием разложения поля в ряды Фурье

სტატიაში საწყისი გრავიტაციული ველის ხასიათისა და ცდომილების გათვალისწინებით, მოცემულია გრავიტაციული ველის ფურიეს მწკრივად გაშლის An და Bn კოეფიციენტების შეფასება

Measuring irregularities and surface defects from printed patterns

Quality inspection and assurance is a veryimportant step when today's products are sold to markets. As products are produced in vast quantities, the interest to automate quality inspection tasks has increased correspondingly. Quality inspection tasks usuallyrequire the detection of deficiencies, defined as irregularities in this thesis. Objects containing regular patterns appear quite frequently on certain industries and science, e.g. half-tone raster patterns in the printing industry, crystal lattice structures in solid state physics and solder joints and components in the electronics industry. In this thesis, the problem of regular patterns and irregularities is described in analytical form and three different detection methods are proposed. All the methods are based on characteristics of Fourier transform to represent regular information compactly. Fourier transform enables the separation of regular and irregular parts of an image but the three methods presented are shown to differ in generality and computational complexity. Need to detect fine and sparse details is common in quality inspection tasks, e.g., locating smallfractures in components in the electronics industry or detecting tearing from paper samples in the printing industry. In this thesis, a general definition of such details is given by defining sufficient statistical properties in the histogram domain. The analytical definition allowsa quantitative comparison of methods designed for detail detection. Based on the definition, the utilisation of existing thresholding methodsis shown to be well motivated. Comparison of thresholding methods shows that minimum error thresholding outperforms other standard methods. The results are successfully applied to a paper printability and runnability inspection setup. Missing dots from a repeating raster pattern are detected from Heliotest strips and small surface defects from IGT picking papers.

Hot wire configuration for depositing device grade nano-crystalline silicon at high deposition rate

The University of Barcelona is developing a pilot-scale hot wire chemical vapor deposition (HW-CVD) set up for the deposition of nano-crystalline silicon (nc-Si:H) on 10 cm × 10 cm glass substrate at high deposition rate. The system manages 12 thin wires of 0.15-0.2 mm diameter in a very dense configuration. This permits depositing very uniform films, with inhomogeneities lower than 2.5%, at high deposition rate (1.5-3 nm/s), and maintaining the substrate temperature relatively low (250 °C). The wire configuration design, based on radicals' diffusion simulation, is exposed and the predicted homogeneity is validated with optical transmission scanning measurements of the deposited samples. Different deposition series were carried out by varying the substrate temperature, the silane to hydrogen dilution and the deposition pressure. By means of Fourier transform infrared spectroscopy (FTIR), the evolution in time of the nc-Si:H vibrational modes was monitored. Particular importance has been given to the study of the material stability against post-deposition oxidation.

Aceite de almendras dulces: extracción, caracterización y aplicación

The extraction of sweet almond oil at room temperature and reflux is an easy and accessible procedure to obtain natural oil in a laboratory scale for undergraduates' courses in chemistry and related areas. In this paper we show how the utilization of Fourier Transform Infrared (FTIR) spectroscopy can be interesting in the qualitative analysis of these oils. We also propose the preparation of three different skin creams to demonstrate the effective uses of sweet almond oil in cosmetics and pharmaceutical fields.