Use of Fourier-Transform Infrared Spectroscopy (FT-IR) for Monitoring Experimental Helicobacter pylori Infection and Related Inflammatory Response in Guinea Pig Model

Infections due to Gram-negative bacteria Helicobacter pylori may result in humans having gastritis, gastric or duodenal ulcer, and even gastric cancer. Investigation of quantitative changes of soluble biomarkers, correlating with H. pylori infection, is a promising tool for monitoring the course of infection and inflammatory response. The aim of this study was to determine, using an experimental model of H. pylori infection in guinea pigs, the specific characteristics of infrared spectra (IR) of sera from H. pylori infected (40) vs. uninfected (20) guinea pigs. The H. pylori status was confirmed by histological, molecular, and serological examination. The IR spectra were measured using a Fourier-transform (FT)-IR spectrometer Spectrum 400 (PerkinElmer) within the range of wavenumbers 3000–750 cm⁻¹ and converted to first derivative spectra. Ten wavenumbers correlated with H. pylori infection, based on the chi-square test, were selected for a K-nearest neighbors (k-NN) algorithm. The wavenumbers correlating with infection were identified in the W2 and W3 windows associated mainly with proteins and in the W4 window related to nucleic acids and hydrocarbons. The k-NN for detection of H. pylori infection has been developed based on chemometric data. Using this model, animals were classified as infected with H. pylori with 100% specificity and 97% sensitivity. To summarize, the IR spectroscopy and k-NN algorithm are useful for monitoring experimental H. pylori infection and related inflammatory response in guinea pig model and may be considered for application in humans.     

Exploring the Cold-Adaptation Mechanism of Serine Hydroxymethyltransferase by Comparative Molecular Dynamics Simulations

Cold-adapted enzymes feature a lower thermostability and higher catalytic activity compared to their warm-active homologues, which are considered as a consequence of increased flexibility of their molecular structures. The complexity of the (thermo)stability-flexibility-activity relationship makes it difficult to define the strategies and formulate a general theory for enzyme cold adaptation. Here, the psychrophilic serine hydroxymethyltransferase (pSHMT) from Psychromonas ingrahamii and its mesophilic counterpart, mSHMT from Escherichia coli, were subjected to μs-scale multiple-replica molecular dynamics (MD) simulations to explore the cold-adaptation mechanism of the dimeric SHMT. The comparative analyses of MD trajectories reveal that pSHMT exhibits larger structural fluctuations and inter-monomer positional movements, a higher global flexibility, and considerably enhanced local flexibility involving the surface loops and active sites. The largest-amplitude motion mode of pSHMT describes the trends of inter-monomer dissociation and enlargement of the active-site cavity, whereas that of mSHMT characterizes the opposite trends. Based on the comparison of the calculated structural parameters and constructed free energy landscapes (FELs) between the two enzymes, we discuss in-depth the physicochemical principles underlying the stability-flexibility-activity relationships and conclude that (i) pSHMT adopts the global-flexibility mechanism to adapt to the cold environment and, (ii) optimizing the protein-solvent interactions and loosening the inter-monomer association are the main strategies for pSHMT to enhance its flexibility.     

Evaluation of the localized corrosion on Mg electrode surface by electrochemical noise technique

The symmetrical and asymmetrical electrodes made of Mg were studied in 0.1-M NaCl electrolyte adjusted at pH 12. The statistical and wavelet methods were employed for analyzing the electrochemical current noise (ECN) signals. The asymmetric configuration was used for electrochemical detection of filiform corrosion on Mg electrode. The real time scale of the dominant transients of the asymmetric electrodes was detected on the basis of the maximum peak in the SDPS plots. The SDPS values of the real time scale crystals of the ECN signals resulting from asymmetrical electrodes increased with the increase in immersion time due to the onset of filiform corrosion.     

Design,simulation, elaboration and luminescence of Tb3+-doped Ba0.84Gd0.16F2.16 fluoroaluminosilicate scintillating glass ceramics

Extensive researches on scintillators have been executed to satisfy the excellent radiation detection materials in broad applications. However, practical application of conventional scintillators is limited due to the limitations of high cost, time-consuming fabrication process and insufficient radioluminescence. Herein, high density precursor glass doped with Tb³⁺ was designed to absorb X-ray efficiently and produce green emission. Molecular dynamics simulation was used to simulate the phase separation process in melting process. Then, Tb³⁺-doped Ba_0.84Gd_0.16F_2.16 glass ceramics (GCs) with excellent structural and optical properties were elaborated by melt quenching technic and further heat treating. Their structural properties, photoluminescence (PL) and X-ray excited luminescence (XEL) were explored detailedly. The internal quantum efficiency of PL is 64 % in GCs. The XEL intensity is 192 % of that of Bi₄Ge₃O₁₂ (BGO) commercial scintillator. Our results suggest that Ba_0.84Gd_0.16F_2.16:Tb³⁺ GCs might have potential application in X-ray detection.     

A novel adaptive sampling based methodology for feasible region identification of compute intensive models using artificial neural network

Identification of feasible region of operations in multivariate processes is a problem of interest in several fields. This is particularly challenging when the process model is black-box in nature and/or is computationally expensive, as analytical solutions are not available and the number of possible model evaluations is limited. An efficient methodology is required to identify samples where the model is evaluated for developing a computationally efficient surrogate model. In this work, an artificial neural network based surrogate model is proposed which is integrated with a statistical-based approach (Jack-knifing) to estimate the variance of the surrogate model prediction. This allows implementation of an adaptive sampling approach where new samples are identified close to the feasible region boundary or in regions of high prediction uncertainty. The proposed approach performs better than a previously published kriging based method for different dimensionality case studies.     

贵长猕猴桃皮HPLC指纹图谱及抗氧化谱效关系研究

目的:研究贵长猕猴桃皮HPLC指纹图谱与抗氧化活性的关系。方法:采用高效液相色谱法建立10批不同来源地贵长猕猴桃皮的指纹图谱,采用SPSS 13.0进行样品聚类分析和主成分分析;并通过DPPH和ABTS法测定其抗氧化活性,以EC50与共有峰峰面积数据为基础,应用皮尔逊相关分析法和逐步回归分析法研究谱效关系。结果:建立了10批贵长猕猴桃皮HPLC指纹图谱,确定了14个共有峰,相似度均>0.90。采用对照品比对方法指认了其中6个峰:2号峰没食子酸,5号峰原儿茶酸,9号峰表儿茶素,10号峰二氢槲皮素,11号峰4-香豆酸,12号峰落新妇苷,样本可聚为3类。皮尔逊相关分析与逐步回归分析结果显示:5号峰(原儿茶酸)和9号峰(表儿茶素)峰面积变化与贵长猕猴桃皮抗氧化活性呈显著正相关,对其抗氧化活性贡献度较大。结论:贵长猕猴桃皮具有较高的体外抗氧化活性,抗氧化活性的物质基础初步确定为贵长猕猴桃皮开发利用、质量评价提供依据。     

基于WebGL的3D立库可视化系统设计与实现

针对当前扩大化和普及化的仓储物流,提出了一种3D自动化立体仓库可视化系统的实现方案,用以解决仓储系统中遇到的数据不直观的问题。该系统采用JavaScript编程语言,以Three.js引擎为基础,构建了基于WebGL的三维自动化立体仓库的可视化系统,该系统能有效直观的进行仓储管理,适合现代化仓储企业的管理需求。     

Feature selection methods for root-cause analysis among top-level product attributes

Manufacturing companies not only strive to deliver flawless products but also monitor product failures in the field to identify potential quality issues. When product failures occur, quality engineers must identify the root cause to improve any affected product and process. This root-cause analysis can be supported by feature selection methods that identify relevant product attributes, such as manufacturing dates with an increased number of product failures. In this paper, we present different methods for feature selection and evaluate their ability to identify relevant product attributes in a root-cause analysis. First, we compile a list of feature selection methods. Then, we summarize the properties of product attributes in warranty case data and discuss these properties regarding the challenges they pose for machine learning algorithms. Next, we simulate datasets of warranty cases, which emulate these product properties. Finally, we compare the feature selection methods based on these simulated datasets. In the end, the univariate filter information gain is determined to be a suitable method for a wide range of applications. The comparison based on simulated data provides a more general result than other publications, which only focus on a single use case. Due to the generic nature of the simulated datasets, the results can be applied to various root-cause analysis processes in different quality management applications and provide a guideline for readers who wish to explore machine learning methods for their analysis of quality data.     

Long-term performance analysis of chemical filters in clean rooms based on a prediction model

Chemical filters are the most important devices for removing gas-phase pollutants in clean rooms. However, the testing concentration of chemical filters is too high for reflecting their performance in a real clean room environment. This study tested the adsorption performance of chemical filters in the two most commonly used shapes at different concentrations. Then, the Langmuir equation and Wheeler-Jonas kinetic equation were combined to establish an adsorption performance prediction model of chemical filters under actual conditions. The predicted values of the model were in good agreement with the experimental results, which indicated the high accuracy of the prediction model. The model does not need to test the microscopic parameters of the adsorbent and can maintain high accuracy at low concentrations. A fast method for calculating the service life of chemical filters was also presented. Based on this model, the total cost of using a chemical filter with a high carbon content in microelectronic clean rooms could be decreased by 45% due to decreasing the number of filter replacements over 3 months. So a chemical filter with a high carbon content should be preferred over a filter with low resistance in microelectronic clean rooms.