Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer

Over the recent years chirped-pulse, Fourier-transform microwave (CP-FTMW) spectrometers have changed the scope of rotational spectroscopy. The broad frequency and large dynamic range make possible structural determinations in molecular systems of increasingly larger size from measurements of heavy atom (C-13, N-15, O-18) isotopes recorded in natural abundance in the same spectrum as that of the parent isotopic species. The design of a broadband spectrometer operating in the 2-8 GHz frequency range with further improvements in sensitivity is presented. The current CP-FTMW spectrometer performance is benchmarked in the analyses of the rotational spectrum of the water heptamer, (H2O)(7), in both 2-8 GHz and 6-18 GHz frequency ranges. Two isomers of the water heptamer have been observed in a pulsed supersonic molecular expansion. High level ab initio structural searches were performed to provide plausible low-energy candidates which were directly compared with accurate structures provided from broadband rotational spectra. The full substitution structure of the most stable species has been obtained through the analysis of all possible singly-substituted isotopologues ((H2O)-O-18 and HDO), and a least-squares r(m)((1)) geometry of the oxygen framework determined from 16 different isotopic species compares with the calculated O-O equilibrium distances at the 0.01 angstrom level. (C) 2013 Elsevier B.V. All rights reserved.

Application of Discrete Fourier Inter-Coefficient Difference for Assessing Genetic Sequence Similarity

Digital signal processing (DSP) techniques for biological sequence analysis continue to grow in popularity due to the inherent digital nature of these sequences. DSP methods have demonstrated early success for detection of coding regions in a gene. Recently, these methods are being used to establish DNA gene similarity. We present the inter-coefficient difference (ICD) transformation, a novel extension of the discrete Fourier transformation, which can be applied to any DNA sequence. The ICD method is a mathematical, alignment-free DNA comparison method that generates a genetic signature for any DNA sequence that is used to generate relative measures of similarity among DNA sequences. We demonstrate our method on a set of insulin genes obtained from an evolutionarily wide range of species, and on a set of avian influenza viral sequences, which represents a set of highly similar sequences. We compare phylogenetic trees generated using our technique against trees generated using traditional alignment techniques for similarity and demonstrate that the ICD method produces a highly accurate tree without requiring an alignment prior to establishing sequence similarity.

High-resolution MALDI-FT-ICR MS imaging for the analysis of metabolites from formalin-fixed, paraffin-embedded clinical tissue samples.

We present the first analytical approach to demonstrate the in situ imaging of metabolites from formalin-fixed, paraffin-embedded (FFPE) human tissue samples. Using high-resolution matrix-assisted laser desorption/ionization Fourier-transform ion cyclotron resonance mass spectrometry imaging (MALDI-FT-ICR MSI), we conducted a proof-of-principle experiment comparing metabolite measurements from FFPE and fresh frozen tissue sections, and found an overlap of 72% amongst 1700 m/z species. In particular, we observed conservation of biomedically relevant information at the metabolite level in FFPE tissues. In biomedical applications, we analysed tissues from 350 different cancer patients and were able to discriminate between normal and tumour tissues, and different tumours from the same organ, and found an independent prognostic factor for patient survival. This study demonstrates the ability to measure metabolites in FFPE tissues using MALDI-FT-ICR MSI, which can then be assigned to histology and clinical parameters. Our approach is a major technical, histochemical, and clinicopathological advance that highlights the potential for investigating diseases in archived FFPE tissues.

Phenotypic evolution in a venerid bivalve species lineage from the late Middle Miocene Central Paratethys Sea: a multi-approach morphometric analysis

A morphometric analysis was performed for the late Middle Miocene bivalve species lineage of Polititapes tricuspis (Eichwald, 1829) (Veneridae: Tapetini). Specimens from various localities grouped into two stratigraphically successive biozones, i.e. the upper Ervilia Zone and the Sarmatimactra Zone, were investigated using a multi-method approach. A Generalized Procrustes Analysis was computed for fifteen landmarks, covering characteristics of the hinge, muscle scars, and pallial line. The shell outline was separately quantified by applying the Fast Fourier Transform, which redraws the outline by fitting in a combination of trigonometric curves. Shell size was calculated as centroid size from the landmark configuration. Shell thickness, as not covered by either analysis, was additionally measured at the centroid. The analyses showed significant phenotypic differentiation between specimens from the two biozones. The bivalves become distinctly larger and thicker over geological time and develop circular shells with stronger cardinal teeth and a deeper pallial sinus. Data on the paleoenvironmental changes in the late Middle Miocene Central Paratethys Sea suggest the phenotypic shifts to be functional adaptations. The typical habitats for Polititapes changed to extensive, very shallow shores exposed to high wave action and tidal activity. Caused by the growing need for higher mechanical stability, the bivalves produced larger and thicker shells with stronger cardinal teeth. The latter are additionally shifted towards the hinge center to compensate for the lacking lateral teeth and improve stability. The deepening pallial sinus is related to a deeper burrowing habit, which is considered to impede being washed out in the new high-energy settings.

Modelling Crowd Load for Floor Vibration Analysis

The dynamic floor loads induced by crowds in gymnasium or stadium structures are commonly modelled by superposition of the individual contributions using reduction factors for the different Fourier coefficients. These Fourier coefficients and the reduction factors are calculated using full scale measurements. Generally the testing is performed on platforms or structures that can be considered rigid, such that the natural frequencies are higher than the frequencies of the spectator movement. In this paper we shall present the testing done on a structure that used to be a gymnasium as well as the procedure used to identify its dynamic properties and a first evaluation of the socalled “group effect”.

Extreme temperature events analyzed with Fast Fourier Transform

Extreme weather and climate events have received increased attention in the last few years, due to the often large loss of agriculture business and exponentially increasing costs associated with them and insurance planning. This increased attention raises the question as to whether extreme weather and climate events are truly increasing, whether this is only a perceived increase exacerbated by enhanced media coverage, or both. There are a number of ways extreme climate events can be defined, such as extreme daily temperatures, extreme daily rainfall amounts, and large areas experiencing unusually warm monthly temperatures, among others. In this study, we will focus our attention in frost and heatstroke events measuring it as the number of days under 0 ºC and number of days with daily maximum over 30ºC monthly respectively. We have studied the trends in these extreme events applying a Fast Fourier Transform to the series to clarify the tendency. Lack of long-term climate data suitable for analysis of extremes is the single biggest obstacle to quantifying whether extreme events have changed over the twentieth century, including high temporal and spatial resolution observations of temperatures. However, several series have been grouped in different ways: chosen the longest series independently, by provinces, by main watersheds and altitude. On the other hand, synthetic series generated by Luna and Balairón (AEMet) were also analyzed. The results obtained by different pooling data are discussed concluding the difficulties to assess the extreme events tendencies and high regional variation in the trends.

Biomolecular interaction analysis of gestrinone-anti-gestrinone using arrays of high aspect ratio SU-8 nanopillars

In this paper, label-free biosensing for antibody screening by periodic lattices of high-aspect ratio SU-8 nano-pillars (BICELLs) is presented. As a demonstration, the determination of anti-gestrinone antibodies from whole rabbit serum is carried out, and for the first time, the dissociation constant (KD = 6 nM) of antigen-antibody recognition process is calculated using this sensing system. After gestrinone antigen immobilization on the BICELLs, the immunorecognition was performed. The cells were interrogated vertically by using micron spot size Fourier transform visible and IR spectrometry (FT-VIS-IR), and the dip wavenumber shift was monitored. The biosensing assay exhibited good reproducibility and sensitivity (LOD = 0.75 ng/mL).

Analysis of the railway track as a spatially periodic structure

This article presents a new and computationally efficient method of analysis of a railway track modelled as a continuous beam of 2N spans supported by elastic vertical springs. The main feature of this method is its important reduction in computational effort with respect to standard matrix methods of structural analysis. In this article, the whole structure is considered to be a repetition of a single one. The analysis presented is applied to a simple railway track model, i.e. to a repetitive beam supported on vertical springs (sleepers). The proposed method of analysis is based on the general theory of spatially periodic structures. The main feature of this theory is the possibility to apply Discrete Fourier Transform (DFT) in order to reduce a large system of q(2N + 1) linear stiffness equilibrium equations to a set of 2N + 1 uncoupled systems of q equations each. In this way, a dramatic reduction of the computational effort of solving the large system of equations is achieved. This fact is particularly important in the analysis of railway track structures, in which N is a very large number (around several thousands), and q = 2, the vertical displacement and rotation, is very small. The proposed method allows us to easily obtain the exact solution given by Samartín [1], i.e. the continuous beam railway track response. The comparison between the proposed method and other methods of analysis of railway tracks, such as Lorente de Nó and Zimmermann-Timoshenko, clearly shows the accuracy of the obtained results for the proposed method, even for low values of N. In addition, identical results between the proposed and the Lorente methods have been found, although the proposed method seems to be of simpler application and computationally more efficient than the Lorente one. Small but significative differences occur between these two methods and the one developed by Zimmermann-Timoshenko. This article also presents a detailed sensitivity analysis of the vertical displacement of the sleepers. Although standard matrix methods of structural analysis can handle this railway model, one of the objectives of this article is to show the efficiency of DFT method with respect to standard matrix structural analysis. A comparative analysis between standard matrix structural analysis and the proposed method (DFT), in terms of computational time, input, output and also software programming, will be carried out. Finally, a URL link to a MatLab computer program list, based on the proposed method, is given

On the harmonic analysis of cup anemometer rotation speed: A principle to monitor performance and maintenance status of rotating meteorological sensors

The calibration results of one anemometer equipped with several rotors, varying their size, were analyzed. In each case, the 30-pulses pert turn output signal of the anemometer was studied using Fourier series decomposition and correlated with the anemometer factor (i.e., the anemometer transfer function). Also, a 3-cup analytical model was correlated to the data resulting from the wind tunnel measurements. Results indicate good correlation between the post-processed output signal and the working condition of the cup anemometer. This correlation was also reflected in the results from the proposed analytical model. With the present work the possibility of remotely checking cup anemometer status, indicating the presence of anomalies and, therefore, a decrease on the wind sensor reliability is revealed.

Dynamic analysis of translational shells

In this paper a dynamic analysis of transnational shells is presented. The general linear shell theory is used in conjunction with additional shallow and curved plate approximations. In order to apply some type of extended Levy solution, the shell is assumed to be limited by a rectangular plan form, with two opposite edges simply supported (gable boundary conditions). First, the shells free vibrations are studied in the usual way, obtaining for each Fourier term the natural frequencies as solutions of a transcendental equation. However, solving these equations arises enormous computational difficulties. This paper deals specifically with this problem, trying to reduce its dimension by a discretization procedure. In the shell dynamic characteristics, namely the mass. The shell mass is lumped along a family of coordinate lines. Therefore, the natural frequencies for each harmonic term can be found from the solution of a typical matrix eigenvalues problem and standard numerical techniques can be applied. The shell response to forced vibrations, particularly to earthquake excitation, can be determined by using conventional procedure either in the time or in the frequency domain. Finally, extending the above procedure, any system of translational shells under dynamic loading can be studied. Then, by using matrix methods, a general computer program is written and applied to some illustrative examples. Numerical results has been obtained in two cases: circular cylindrical shell and box girder bridge.

Analysis of single and binary phases in cerium doped sodium bismuth titanate -Na0.5Bi0.5TiO3 materials

The pure and cerium doped sodium bismuth titanate inorganic powders were synthesized by solid state reaction method. The presence of rhombohedral phase was observed in cerium doped NBT compounds. At 1200 ºC, the 5% of cerium doped NBT compound forms single perovskite phase. The samples of x = 0.10 and 0.15 were heat treated to 1350 ºC, the binary phases with cerium and bismuth oxides were observed. The X-ray diffraction, fourier transform infrared spectroscopy, reflectance spectra, differential thermal analysis and thermo gravimetric analysis were used to analyze the various properties of samples. Moreover, the effects of cerium doping and calcining temperature on NBT samples were investigated. In this work we present our recent results on the synthesis and characterization of Ce doped sodium bismuth titanate materials.

Electrospray ionization mass spectrometry analysis of changes in phospholipids in RBL-2H3 mastocytoma cells during degranulation

Biological membranes contain an extraordinary diversity of lipids. Phospholipids function as major structural elements of cellular membranes, and analysis of changes in the highly heterogeneous mixtures of lipids found in eukaryotic cells is central to understanding the complex functions in which lipids participate. Phospholipase-catalyzed hydrolysis of phospholipids often follows cell surface receptor activation. Recently, we demonstrated that granule fusion is initiated by addition of exogenous, nonmammalian phospholipases to permeabilized mast cells. To pursue this finding, we use positive and negative mode Fourier-transform ion cyclotron resonance mass spectrometry (FTICR-MS) to measure changes in the glycerophospholipid composition of total lipid extracts of intact and permeabilized RBL-2H3 (mucosal mast cell line) cells. The low energy of the electrospray ionization results in efficient production of molecular ions of phospholipids uncomplicated by further fragmentation, and changes were observed that eluded conventional detection methods. From these analyses we have spectrally resolved more than 130 glycerophospholipids and determined changes initiated by introduction of exogenous phospholipase C, phospholipase D, or phospholipase A2. These exogenous phospholipases have a preference for phosphatidylcholine with long polyunsaturated alkyl chains as substrates and, when added to permeabilized mast cells, produce multiple species of mono- and polyunsaturated diacylglycerols, phosphatidic acids, and lysophosphatidylcholines, respectively. The patterns of changes of these lipids provide an extraordinarily rich source of data for evaluating the effects of specific lipid species generated during cellular processes, such as exocytosis.

Integração da equação de movimento através da Transformada de Fourier com o uso de ponderadores de ordem elevada

Baseando-se em um sistema com um grau de liberdade, é apresentada neste trabalho a equação de movimento, bem como a sua resolução através das Transformadas de Fourier e da Transformada Rápida de Fourier (FFT). Através da análise da forma como são feitas as integrações nas transformadas, foram estudados e aplicados os ponderadores de Newton-Cotes na resolução da equação de movimento, de forma a aumentar substancialmente a precisão dos resultados em comparação com a forma convencional da Transformada de Fourier.

Dynamic investigation of an ancient masonry bell tower with operational modal analysis: a non-destructive experimental technique to obtain the dynamic characteristics of a structure

This paper shows the results of an experimental analysis on the bell tower of “Chiesa della Maddalena” (Mola di Bari, Italy), to better understand the structural behavior of slender masonry structures. The research aims to calibrate a numerical model by means of the Operational Modal Analysis (OMA) method. In this way realistic conclusions about the dynamic behavior of the structure are obtained. The choice of using an OMA derives from the necessity to know the modal parameters of a structure with a non-destructive testing, especially in case of cultural-historical value structures. Therefore by means of an easy and accurate process, it is possible to acquire in-situ environmental vibrations. The data collected are very important to estimate the mode shapes, the natural frequencies and the damping ratios of the structure. To analyze the data obtained from the monitoring, the Peak Picking method has been applied to the Fast Fourier Transforms (FFT) of the signals in order to identify the values of the effective natural frequencies and damping factors of the structure. The main frequencies and the damping ratios have been determined from measurements at some relevant locations. The responses have been then extrapolated and extended to the entire tower through a 3-D Finite Element Model. In this way, knowing the modes of vibration, it has been possible to understand the overall dynamic behavior of the structure.