Molecular dynamics simulations of hydration shell on montmorillonite (001) in water

Molecular dynamics simulations (MDS) of montmorillonite (001)/water interface system were used for studying the hydration shell on the montmorillonite surface in this work. The study was performed on the simulation of concentration profile and self‐diffusion coefficients. The results have shown that there was a hydration shell on the surface with the thickness of approximately 1.74 nm, which was composed of six ordered water molecule layers, including ordered layers and transition layers. The water molecules in the shell were closely and orderly arranged than those in bulk water, leading to a higher concentration of water molecules. Copyright © 2016 John Wiley & Sons, Ltd.     

两种润滑介质下关节软骨摩擦行为的对比研究

通过对两种润滑介质下关节软骨摩擦行为的对比研究,探讨软骨摩擦行为的影响因素.以牛膝关节软骨为摩擦副,以生理盐水和50%小牛血清溶液为润滑介质,在UMT-2试验机上分别测定软骨摩擦副的接触变形和摩擦系数,以及两种润滑介质在软骨表面的接触角.结果表明:滑动时接触变形是由软骨变形量和波动变形组成,软骨变形量与时间呈非线性增加,波动变形与时间呈周期非线性变化;软骨表面轮廓对波动变形和摩擦系数有着显著的影响;生理盐水的接触角低于小牛血清溶液的接触角,生理盐水的软骨变形量和摩擦系数均略高于小牛血清溶液的变形量和摩擦系数,其差异可能是边界润滑的效果.     

投影栅相移法中的相位波动误差及修正算法研究

分析了因测量系统非线性响应及局部饱和投影栅图像所导致的相位误差及其波动特性。经过实验验证,四步相移算法在抑制系统非线性响应所引起的相位误差方面优于三步相移算法。通过模拟分析得出,在采用传统相移算法对局部饱和条纹图像分析时,相位误差较大,且相位分布具有周期波动特性。为减小因图像局部饱和而产生的相位误差,文中采用了新的算法提取相位。实验分析结果验证了算法的正确性。     

The Influence of Polyols on the Process Kinetics and Bioactive Substance Content in Osmotic Dehydrated Organic Strawberries

In recent years, an increasing interest in reducing sugar consumption has been observed and many studies are conducted on the use of polyols in the osmotic dehydration process to obtain candied or dried fruits. The studies in the literature have focused on the kinetics of the process as well as the basic physical properties. In the scientific literature, there is a lack of investigation of the influence of such polyol solutions such as sorbitol and mannitol used as osmotic substances during the osmotic dehydration process on the contents of bioactive components, including natural colourants. Thus, the aim of the study was to evaluate the impact of polyols (mannitol and sorbitol) in different concentrations on the process kinetics and on chosen physical (colour and structural changes) as well as chemical (sugars and polyol content, total anthocyanin content, total polyphenol content, vitamin C, antioxidant activity) properties of osmotic-dehydrated organic strawberries. Generally, the results showed that the best solution for osmotic dehydration is 30% or 40% sorbitol solutions, while mannitol solution is not recommended due to difficulties with preparing a high-concentration solution and its crystallization in the tissue. In the case of sorbitol, the changes of bioactive compounds, as well as colour change, were similar to the sucrose solution. However, the profile of the sugar changed significantly, in which sucrose, glucose, and fructose were reduced in organic strawberries and were partially replaced by polyols.     

Deeper Insight into the Volatile Profile of Rosa willmottiae with Headspace Solid-Phase Microextraction and GC–MS Analysis

As the distribution center of Rosa in the world, China has abundant wild germplasm resources, which can contribute to the breeding of modern roses. To explore the potential value of wild roses distributed in the Sichuan–Tibet region, solid phase microextraction (SPME) and gas chromatography–mass spectrometry (GC–MS) were used to determine the volatile organic compounds (VOCs) in Rosa willmottiae flowers at three flowering stages (bud stage, initial flowering stage, full flowering stage). Meanwhile, we compared the VOCs of R. willmottiae with different phenotypes (double flowers and single flowers). A total of 74 volatile compounds were identified. The results show that the essential substances belong to alcohols and terpenoids. The main volatile organic compounds are 2-phenyl ethanol (20.49%), benzyl alcohol (10.69%), β-maaliene (8.66%), geranyl acetate (8.47%), and (+)-α-long pinene (6.127%). Different flowering stages had great influence on the volatile profile, from the bud stage to full flowering stage; the content of terpenoids released decreased by 6.17%, whereas alcohols and esters increased by 8.58% and 11.56%, respectively. The chemical diversity and the content of the main components with a different phenotype were not significantly different. Our result will provide a theoretical basis for the development and utilization of Rosa willmottiae in Sichuan and Tibet.     

基于改进轮廓系数法的航空公司客户分群研究

鉴于航空公司在客户聚类分群中对聚类效果进行评价并确定最佳k值的轮廓系数法存在时间复杂度过高O(n2)以及准确率较低问题,文章首先采用对象与同簇或不同簇中心间距离计算来替换同类或异类对象间的距离计算,并通过聚类效果变化率确定轮廓系数调节位置及调节权重,提出一种改进的轮廓系数法;其次,基于预处理且特征选择后真实航空公司客户数据构建聚类模型,借助改进轮廓系数法确定最优客户分群,并构建用户画像;最后,针对不同航空公司分群客户进行特征描述并提出相应个性化服务措施,辅助航空公司为客户提供个性化产品与服务。实证研究结果表明:不同样本量下改进轮廓系数法的精确率和运行效率均有所提升;基于改进轮廓系数法的航空公司客户分群结果符合客观实际,所提服务措施为航空公司最大化客户需求、提高客户满意度提供借鉴。     

浅析影响康普顿谱线位置的因素

康普顿散射中影响康普顿谱线位置的因素是十分复杂的,文章主要针对影响康普顿谱线位置的几个因素作了理论探讨,得出影响因素主要在于:电子具有初速度会增大散射波长的改变量;束缚能的存在要减小峰值波长的改变量;双光子散射和二次散射与谱线峰值位置的关系不大,二者对峰值波长的改变是不确定的、复杂的、在连续的范围内变化的.最后对康普顿谱线位置和康普顿轮廓的理论研究和应用前景作了展望.     

Distinguishing between Decaffeinated and Regular Coffee by HS-SPME-GC×GC-TOFMS,Chemometrics, and Machine Learning

Coffee, one of the most popular beverages in the world, attracts consumers by its rich aroma and the stimulating effect of caffeine. Increasing consumers prefer decaffeinated coffee to regular coffee due to health concerns. There are some main decaffeination methods commonly used by commercial coffee producers for decades. However, a certain amount of the aroma precursors can be removed together with caffeine, which could cause a thin taste of decaffeinated coffee. To understand the difference between regular and decaffeinated coffee from the volatile composition point of view, headspace solid-phase microextraction two-dimensional gas chromatography time-of-flight mass spectrometry (HS-SPME-GC×GC-TOFMS) was employed to examine the headspace volatiles of eight pairs of regular and decaffeinated coffees in this study. Using the key aroma-related volatiles, decaffeinated coffee was significantly separated from regular coffee by principal component analysis (PCA). Using feature-selection tools (univariate analysis: t-test and multivariate analysis: partial least squares-discriminant analysis (PLS-DA)), a group of pyrazines was observed to be significantly different between regular coffee and decaffeinated coffee. Pyrazines were more enriched in the regular coffee, which was due to the reduction of sucrose during the decaffeination process. The reduction of pyrazines led to a lack of nutty, roasted, chocolate, earthy, and musty aroma in the decaffeinated coffee. For the non-targeted analysis, the random forest (RF) classification algorithm was used to select the most important features that could enable a distinct classification between the two coffee types. In total, 20 discriminatory features were identified. The results suggested that pyrazine-derived compounds were a strong marker for the regular coffee group whereas furan-derived compounds were a strong marker for the decaffeinated coffee samples.     

Analysis of Fatty Acids,Amino Acids and Volatile Profile of Apple By-Products by Gas Chromatography-Mass Spectrometry

Apple industrial by-products are a promising source of bioactive compounds with direct implications on human health. The main goal of the present work was to characterize the Jonathan and Golden Delicious by-products from their fatty acid, amino acid, and volatile aroma compounds’ point of view. GC-MS (gas chromatography-mass spectrometry) and ITEX/GC-MS methods were used for the by-products characterization. Linoleic and oleic were the main fatty acids identified in all samples, while palmitic and stearic acid were the representant of saturated ones. With respect to amino acids, from the essential group, isoleucine was the majority compound identified in JS (Jonathan skin) and GS (Golden skin) samples, lysine was the representant of JP (Jonathan pomace), and valine was mainly identified in GP (Golden pomace). A total number of 47 aroma volatile compounds were quantified in all samples, from which the esters groups ranged from 41.55–53.29%, aldehydes 29.75–43.99%, alcohols from 4.15 to 6.37%, ketones 4.14–5.72%, and the terpenes and terpenoids group reached values between 2.27% and 4.61%. Moreover, the by-products were valorized in biscuits manufacturing, highlighting their importance in enhancing the volatile aroma compounds, color, and sensorial analysis of the final baked goods.     

First report of the nutritional profile and antioxidant potential of Holothuria arguinensis,a new resource for aquaculture in Europe

This work reports for the first time the nutritional profile and antioxidant potential of the edible sea cucumber Holothuria arguinensis from the North-eastern Atlantic. H. arguinensis has high levels of protein, with the amino acids profile dominated by alanine, glycine and proline and low lysine/arginine ratios. Its carbohydrate and energetic contents are also low as well as the total lipid levels, although its lipid profile is rich in polyunsaturated fatty acids (PUFA), especially arachidonic, eicosapentaenoic and docosahexaenoic acids. In addition, H. arguinensis has high levels of calcium. The water and ethanol extracts show ability to scavenge free radicals and to chelate copper and iron ions. Our results indicate that H. arguinensis has a balanced nutritional quality suitable for human consumption. In addition, it contains compounds with antioxidant potential; thus its intake can contribute for a healthy and well-balanced diet.