Hydrophilic interaction chromatography–mass spectrometry for anionic metabolic profiling of urine from antibiotic-treated rats

Hydrophilic interaction chromatography–mass spectrometry (HILIC–MS) was used for anionic metabolic profiling of urine from antibiotic-treated rats to study microbial–host co-metabolism. Rats were treated with the antibiotics penicillin G and streptomycin sulfate for four or eight days and compared to a control group. Urine samples were collected at day zero, four and eight, and analyzed by HILIC–MS. Multivariate data analysis was applied to the urinary metabolic profiles to identify biochemical variation between the treatment groups. Principal component analysis found a clear distinction between those animals receiving antibiotics and the control animals, with twenty-nine discriminatory compounds of which twenty were down-regulated and nine up-regulated upon treatment. In the treatment group receiving antibiotics for four days, a recovery effect was observed for seven compounds after cessation of antibiotic administration. Thirteen discriminatory compounds could be putatively identified based on their accurate mass, including aconitic acid, benzenediol sulfate, ferulic acid sulfate, hippuric acid, indoxyl sulfate, penicillin G, phenol and vanillin 4-sulfate. The rat urine samples had previously been analyzed by capillary electrophoresis (CE) with MS detection and proton nuclear magnetic resonance (1H NMR) spectroscopy. Using CE–MS and 1H NMR spectroscopy seventeen and twenty-five discriminatory compounds were found, respectively. Both hippuric acid and indoxyl sulfate were detected across all three platforms. Additionally, eight compounds were observed with both HILIC–MS and CE–MS. Overall, HILIC–MS appears to be highly complementary to CE–MS and 1H NMR spectroscopy, identifying additional compounds that discriminate the urine samples from antibiotic-treated and control rats.

Integrated cytokine and metabolic analysis of pathological responses to parasite exposure in rodents

Parasitic infections cause a myriad of responses in their mammalian hosts, on immune as well as on metabolic level. A multiplex panel of cytokines and metabolites derived from four parasite-rodent models, namely, Plasmodium berghei-mouse, Trypanosoma brucei brucei-mouse, Schistosoma mansoni-mouse, and Fasciola hepatica-rat were statistically coanalyzed. 1H NMR spectroscopy and multivariate statistical analysis were used to characterize the urine and plasma metabolite profiles in infected and noninfected animals. Each parasite generated a unique metabolic signature in the host. Plasma cytokine concentrations were obtained using the ‘Meso Scale Discovery’ multi cytokine assay platform. Multivariate data integration methods were subsequently used to elucidate the component of the metabolic signature which is associated with inflammation and to determine specific metabolic correlates with parasite-induced changes in plasma cytokine levels. For example, the relative levels of acetyl glycoproteins extracted from the plasma metabolite profile in the P. berghei-infected mice were statistically correlated with IFN-γ, whereas the same cytokine was anticorrelated with glucose levels. Both the metabolic and the cytokine data showed a similar spatial distribution in principal component analysis scores plots constructed for the combined murine data, with samples from all infected animals clustering according to the parasite species and whereby the protozoan infections (P. berghei and T. b. brucei) grouped separately from the helminth infection (S. mansoni). For S. mansoni, the main infection-responsive cytokines were IL-4 and IL-5, which covaried with lactate, choline, and D-3-hydroxybutyrate. This study demonstrates that the inherently differential immune response to single and multicellular parasites not only manifests in the cytokine expression, but also consequently imprints on the metabolic signature, and calls for in-depth analysis to further explore direct links between immune features and biochemical pathways.

Current problems in four-dimensional data assimilation

The purpose of this lecture is to review recent development in data analysis, initialization and data assimilation. The development of 3-dimensional multivariate schemes has been very timely because of its suitability to handle the many different types of observations during FGGE. Great progress has taken place in the initialization of global models by the aid of non-linear normal mode technique. However, in spite of great progress, several fundamental problems are still unsatisfactorily solved. Of particular importance is the question of the initialization of the divergent wind fields in the Tropics and to find proper ways to initialize weather systems driven by non-adiabatic processes. The unsatisfactory ways in which such processes are being initialized are leading to excessively long spin-up times.

Classification of cortical microcircuits based on micro-electrode-array data from slices of rat barrel cortex

The bewildering complexity of cortical microcircuits at the single cell level gives rise to surprisingly robust emergent activity patterns at the level of laminar and columnar local field potentials (LFPs) in response to targeted local stimuli. Here we report the results of our multivariate data-analytic approach based on simultaneous multi-site recordings using micro-electrode-array chips for investigation of the microcircuitary of rat somatosensory (barrel) cortex. We find high repeatability of stimulus-induced responses, and typical spatial distributions of LFP responses to stimuli in supragranular, granular, and infragranular layers, where the last form a particularly distinct class. Population spikes appear to travel with about 33 cm/s from granular to infragranular layers. Responses within barrel related columns have different profiles than those in neighbouring columns to the left or interchangeably to the right. Variations between slices occur, but can be minimized by strictly obeying controlled experimental protocols. Cluster analysis on normalized recordings indicates specific spatial distributions of time series reflecting the location of sources and sinks independent of the stimulus layer. Although the precise correspondences between single cell activity and LFPs are still far from clear, a sophisticated neuroinformatics approach in combination with multi-site LFP recordings in the standardized slice preparation is suitable for comparing normal conditions to genetically or pharmacologically altered situations based on real cortical microcircuitry.

A survey of data mining techniques for social media analysis

Social network has gained remarkable attention in the last decade. Accessing social network sites such as Twitter, Facebook LinkedIn and Google+ through the internet and the web 2.0 technologies has become more affordable. People are becoming more interested in and relying on social network for information, news and opinion of other users on diverse subject matters. The heavy reliance on social network sites causes them to generate massive data characterised by three computational issues namely; size, noise and dynamism. These issues often make social network data very complex to analyse manually, resulting in the pertinent use of computational means of analysing them. Data mining provides a wide range of techniques for detecting useful knowledge from massive datasets like trends, patterns and rules [44]. Data mining techniques are used for information retrieval, statistical modelling and machine learning. These techniques employ data pre-processing, data analysis, and data interpretation processes in the course of data analysis. This survey discusses different data mining techniques used in mining diverse aspects of the social network over decades going from the historical techniques to the up-to-date models, including our novel technique named TRCM. All the techniques covered in this survey are listed in the Table.1 including the tools employed as well as names of their authors.

Sharing and visualizing environmental data using Virtual Globes

Virtual globe technology holds many exciting possibilities for environmental science. These easy-to-use, intuitive systems provide means for simultaneously visualizing four-dimensional environmental data from many different sources, enabling the generation of new hypotheses and driving greater understanding of the Earth system. Through the use of simple markup languages, scientists can publish and consume data in interoperable formats without the need for technical assistance. In this paper we give, with examples from our own work, a number of scientific uses for virtual globes, demonstrating their particular advantages. We explain how we have used Web Services to connect virtual globes with diverse data sources and enable more sophisticated usage such as data analysis and collaborative visualization. We also discuss the current limitations of the technology, with particular regard to the visualization of subsurface data and vertical sections.

An extension of an over-dispersion test for count data

While over-dispersion in capture–recapture studies is well known to lead to poor estimation of population size, current diagnostic tools to detect the presence of heterogeneity have not been specifically developed for capture–recapture studies. To address this, a simple and efficient method of testing for over-dispersion in zero-truncated count data is developed and evaluated. The proposed method generalizes an over-dispersion test previously suggested for un-truncated count data and may also be used for testing residual over-dispersion in zero-inflation data. Simulations suggest that the asymptotic distribution of the test statistic is standard normal and that this approximation is also reasonable for small sample sizes. The method is also shown to be more efficient than an existing test for over-dispersion adapted for the capture–recapture setting. Studies with zero-truncated and zero-inflated count data are used to illustrate the test procedures.

Bayesian analysis of an inverse Gaussian correlated frailty model

In survival analysis frailty is often used to model heterogeneity between individuals or correlation within clusters. Typically frailty is taken to be a continuous random effect, yielding a continuous mixture distribution for survival times. A Bayesian analysis of a correlated frailty model is discussed in the context of inverse Gaussian frailty. An MCMC approach is adopted and the deviance information criterion is used to compare models. As an illustration of the approach a bivariate data set of corneal graft survival times is analysed. (C) 2006 Elsevier B.V. All rights reserved.

Understanding the indoor environment through mining sensory data - A case study

A wireless sensor network (WSN) is a group of sensors linked by wireless medium to perform distributed sensing tasks. WSNs have attracted a wide interest from academia and industry alike due to their diversity of applications, including home automation, smart environment, and emergency services, in various buildings. The primary goal of a WSN is to collect data sensed by sensors. These data are characteristic of being heavily noisy, exhibiting temporal and spatial correlation. In order to extract useful information from such data, as this paper will demonstrate, people need to utilise various techniques to analyse the data. Data mining is a process in which a wide spectrum of data analysis methods is used. It is applied in the paper to analyse data collected from WSNs monitoring an indoor environment in a building. A case study is given to demonstrate how data mining can be used to optimise the use of the office space in a building.

Efficient modeling and inference for event-related fMRI data

Event-related functional magnetic resonance imaging (efMRI) has emerged as a powerful technique for detecting brains' responses to presented stimuli. A primary goal in efMRI data analysis is to estimate the Hemodynamic Response Function (HRF) and to locate activated regions in human brains when specific tasks are performed. This paper develops new methodologies that are important improvements not only to parametric but also to nonparametric estimation and hypothesis testing of the HRF. First, an effective and computationally fast scheme for estimating the error covariance matrix for efMRI is proposed. Second, methodologies for estimation and hypothesis testing of the HRF are developed. Simulations support the effectiveness of our proposed methods. When applied to an efMRI dataset from an emotional control study, our method reveals more meaningful findings than the popular methods offered by AFNI and FSL. (C) 2008 Elsevier B.V. All rights reserved.

Obesity and health in Europeans aged 50 years and older

Background: Obesity is increasing globally across all population groups. Limited data are available on how obesity patterns differ across countries. Objective: To document the prevalence of obesity and related health conditions for Europeans aged 50 years and older, and to estimate the association between obesity and health outcomes across 10 European countries. Methods: Data were obtained from the 2004 Survey of Health, Ageing and Retirement in Europe, a cross-national survey of 22 777 Continental Europeans over the age of 50 years. The health outcomes included self-reported health, disability, doctor-diagnosed chronic health conditions and depression. Multivariate regression analysis was used to predict health outcomes across weight classes (defined by body mass index [BMI] from self-reported weight and height) in the pooled sample and individually in each country. Results: The prevalence of obesity (BMI >= 30) ranged from 12.8% in Sweden to 20.2% in Spain for men and from 12.3% in Switzerland to 25.6% in Spain for women. Adjusting for compositional differences across countries changed little in the observed large heterogeneity in obesity rates throughout Europe. Compared with normal weight individuals, men and women with greater BMI had significantly higher risks for all chronic health conditions examined except heart disease in overweight men. Depression was linked to obesity in women only. Particularly pronounced risks of impaired health and chronic health conditions were found among severely obese people. The effects of obesity on health did not vary significantly across countries. Conclusions: Cross-country differences in the prevalence of obesity in older Europeans are substantial and exceed socio-demographic differentials in excessive body weight. Obesity is associated with significantly poorer health outcomes among Europeans aged 50 years and over, with effects similar across countries. Large heterogeneity in obesity throughout Europe should be investigated further to identify areas for effective public policy. (C) 2007 Published by Elsevier Ltd on behalf of The Royal Institute of Public Health.

Jpowder: a Java-based program for the display and examination of powder diffraction data

The ability to display and inspect powder diffraction data quickly and efficiently is a central part of the data analysis process. Whilst many computer programs are capable of displaying powder data, their focus is typically on advanced operations such as structure solution or Rietveld refinement. This article describes a lightweight software package, Jpowder, whose focus is fast and convenient visualization and comparison of powder data sets in a variety of formats from computers with network access. Jpowder is written in Java and uses its associated Web Start technology to allow ‘single-click deployment’ from a web page, http://www.jpowder.org. Jpowder is open source, free and available for use by anyone.

Energy and protein interactions and their effect on nitrogen excretion in dairy cows

The principal driver of nitrogen (N) losses from the body including excretion and secretion in milk is N intake. However, other covariates may also play a role in modifying the partitioning of N. This study tests the hypothesis that N partitioning in dairy cows is affected by energy and protein interactions. A database containing 470 dairy cow observations was collated from calorimetry experiments. The data include N and energy parameters of the diet and N utilization by the animal. Univariate and multivariate meta-analyses that considered both within and between study effects were conducted to generate prediction equations based on N intake alone or with an energy component. The univariate models showed that there was a strong positive linear relationships between N intake and N excretion in faeces, urine and milk. The slopes were 0.28 faeces N, 0.38 urine N and 0.20 milk N. Multivariate model analysis did not improve the fit. Metabolizable energy intake had a significant positive effect on the amount of milk N in proportion to faeces and urine N, which is also supported by other studies. Another measure of energy considered as a covariate to N intake was diet quality or metabolizability (the concentration of metabolizable energy relative to gross energy of the diet). Diet quality also had a positive linear relationship with the proportion of milk N relative to N excreted in faeces and urine. Metabolizability had the largest effect on faeces N due to lower protein digestibility of low quality diets. Urine N was also affected by diet quality and the magnitude of the effect was higher than for milk N. This research shows that including a measure of diet quality as a covariate with N intake in a model of N execration can enhance our understanding of the effects of diet composition on N losses from dairy cows. The new prediction equations developed in this study could be used to monitor N losses from dairy systems.

Extracting quantitative structural parameters for disordered polymers from neutron scattering data

The organization of non-crystalline polymeric materials at a local level, namely on a spatial scale between a few and 100 a, is still unclear in many respects. The determination of the local structure in terms of the configuration and conformation of the polymer chain and of the packing characteristics of the chain in the bulk material represents a challenging problem. Data from wide-angle diffraction experiments are very difficult to interpret due to the very large amount of information that they carry, that is the large number of correlations present in the diffraction patterns.We describe new approaches that permit a detailed analysis of the complex neutron diffraction patterns characterizing polymer melts and glasses. The coupling of different computer modelling strategies with neutron scattering data over a wide Q range allows the extraction of detailed quantitative information on the structural arrangements of the materials of interest. Proceeding from modelling routes as diverse as force field calculations, single-chain modelling and reverse Monte Carlo, we show the successes and pitfalls of each approach in describing model systems, which illustrate the need to attack the data analysis problem simultaneously from several fronts.