Construction of Multivariate Tight Framelet Packets Associated with Dilation Matrix

In this paper, we present a method for constructing multivariate tight framelet packets associated with an arbitrary dilation matrix using unitary extension principles.We also prove how to construct various tight frames for L2(Rd) by replac-ing some mother framelets.     

超高强度钢（35CrNi3Mo）化学成分标准物质研制

采用与超高强度钢,台炼过程相同的工艺制备了35CrNi3Mo化学成分标准物质。对标准物质的制备技术、均匀性检验、稳定性考察进行了分析。研制的35CrNi3Mo化学成分标准物质具有良好的均匀性和稳定性。采用8家实验室进行协作定值,对定值结果的不确定度进行评定,各组分定值结果的相对扩展不确定度小于13％。     

MICROWAVE ACCELERATED TETRAHYDROPYRANYLATION AND DETETRAHYDROPYRANYLATION OF ALCOHOLS,PHENOLS, AND THIOLS CATALYZED BY HYDRATED ZIRCONIA

ABSTRACT

A solvent free and expeditious method for tetrahydropyranylation and detetrahydropyranylation of alcohols, phenols and thiols is described using hydrated zirconia and 3,4-dihydro-2H-pyran (DHP). A comparison of this microwave-accelerated reaction with conventional heating condition is also presented.     

2D difference gel electrophoresis reference map of a Fusarium graminearum nivalenol producing strain

Fusarium graminearum is widely studied as a model for toxin production among plant pathogenic fungi. A 2D DIGE reference map for the nivalenol‐producing strain 453 was established. Based on a whole protein extract, all reproducible spots were systematically picked and analyzed by MALDI‐TOF/TOF, leading to the identification of 1102 protein species. The obtained map contributes to the annotation of the genome by identifying previously nondescribed hypothetical proteins and will serve as a reference for future studies aiming at deciphering F. graminearum biology and chemotype diversity.     

Water PMF for predicting the properties of water molecules in protein binding site

Water is an important component in living systems and deserves better understanding in chemistry and biology. However, due to the difficulty of investigating the water functions in protein structures, it is usually ignored in computational modeling, especially in the field of computer‐aided drug design. Here, using the potential of mean forces (PMFs) approach, we constructed a water PMF (wPMF) based on 3946 non‐redundant high resolution crystal structures. The extracted wPMF potential was first used to investigate the structure pattern of water and analyze the residue hydrophilicity. Then, the relationship between wPMF score and the B factor value of crystal waters was studied. It was found that wPMF agrees well with some previously reported experimental observations. In addition, the wPMF score was also tested in parallel with 3D‐RISM to measure the ability of retrieving experimentally observed waters, and showed comparable performance but with much less computational cost. In the end, we proposed a grid‐based clustering scheme together with a distance weighted wPMF score to further extend wPMF to predict the potential hydration sites of protein structure. From the test, this approach can predict the hydration site at the accuracy about 80% when the calculated score lower than ?4.0. It also allows the assessment of whether or not a given water molecule should be targeted for displacement in ligand design. Overall, the wPMF presented here provides an optional solution to many water related computational modeling problems, some of which can be highly valuable as part of a rational drug design strategy. © 2012 Wiley Periodicals, Inc.     

Determination of Iodine in Cereal Grains and Standard Reference Materials by Neutron Activation Anaylsis

Abstract

Trace amounts of iodine in thirty-eight cereal grain samples cultivated at different locations in Austria were determined for the first time in this study by radiochemical neutron activation analysis. For the dissolution of cereal grain samples and standard reference materials, two different procedures, alkaline and acidic dissolution, were applied in the presence of an iodine carrier. Rapid and simple dissolution procedure with acidic solution was demonstrated in this study. The analytical values in the cereal grain as well as in the standard reference materials obtained by the different dissolution procedures were in good agreement within one standard deviation. The iodine in cereal grains and the standard reference materials ranged from 0.002 to 0.03 μg g^?-1 and 0.0015 to 0.30 μg g^?-1, respectively. The distribution of relative standard deviation (RSD) for iodine concentration below 0.01 μg g^?-1 were 21% and 24% of all data for the range 1–10% RSD and 11–20% RSD, respectively. The RSD for 0.1 μg g^?1 of iodine concentrations were around 10%     

A re-examination of platinum-group element concentrations in the environmental certified reference material BCR-723

A detailed statistical examination of replicated data used to certify platinum-group elements (PGEs) in environmental reference material BCR-723 is presented. Certification of Pt, Pd, and Rh concentrations in BCR-723 was based on 16, eight, and nine accepted data sets, respectively. Each accepted data set contained six replicated measurements for each PGE, and the statistical properties of these concentration data were examined, i.e. 96 for Pt, 48 for Pd, and 54 for Rh. This level of investigation has received limited attention but is critical in furthering our understanding of PGE variability and representativeness. Concentrations of Pt, Pd, and Rh were shown to differ significantly between accepted data sets. Palladium and Pt differed in their quantification between detection techniques. Additionally, Pd and Pt concentrations varied significantly between laboratories using a similar definitive method (inductively coupled plasma-isotope dilution mass spectrometry). The distribution of Pd concentrations was found to be bimodal, with a secondary population exhibiting a contamination signal of about 15%. The secondary population, not previously reported in BCR-723, is likely a measurement artifact and not due to a nugget effect. Comparisons of BCR-723 with other environmental media from Europe, i.e. airborne particulate matter, tunnel dust, and road-deposited sediment, indicated that Pd is uncommonly low in BCR-723 (6.0?ng?g^?1) and is generally not representative in terms of its distribution relative to Pt and Rh. Serious consideration should be given to developing a new PGE certified environmental reference material.     

Determination of synthetic musks in the sediment of the Taihu lake by using accelerated solvent extraction (ASE) and GC/MS

Synthetic musks, substitutes for natural musks, are widely distributed in environment. They have been detected in water, sludge, fish, shrimp, mussels and other aquatic animals, and even in human's adipose tissue, blood and breast milk. In this study, a new extraction procedure, based on the accelerated solvent extraction (ASE) and in cell clean-up technique was developed and successfully coupled with gas chromatography-mass spectrometry (GC/MS) for the analysis of musks in sediment samples. With this method, the limits of detection as low as 0.03–0.05?ng?g^?1 and the recovery rate of 86.0%–104% are achieved. When compared with soxhlet extraction (SE) and ultrasonic extraction (USE), ASE not only has the best extraction efficiency but also has advantage in extraction time and solvent consumption. Eight synthetic musks, including six polycyclic musks (Tonalide (AHTN), Galaxolide (HHCB), Phantolide (AHDI), Traseolide (ATII), Cashmeran (DPMI) and Celestolide (ADBI)) and two nitro musks (musk xylene (MX) and musk ketone (MK)), were evaluated in sediment samples collected from 15 selected locations of the Taihu lake, one of the largest freshwater lakes in China. The contents of synthetic musks in sediment samples range from 0.336 to 3.10?ng?g^?1 for HHCB, 0.184 to 1.21?ng?g^?1 for AHTN, below detection limit (BDL) to 0.349?ng?g^?1 for MX, and BDL to 0.0786?ng?g^?1 for MK. The contents of DPMI, ADBI, AHMI and ATII are below detection limit in all samples. The results reflect current status of fragrance compound pollution in this area, and provide basic data for environmental policy making.     

A new size extensive multireference perturbation theory

A new multireference perturbation series is derived based on the Rayleigh–Schrödinger perturbation theory. It is orbitally invariant. Its computational cost is comparable to the single reference Møller–Plesset perturbation theory. It is demonstrated numerically that the present multireference second‐ and third‐order energies are size extensive by two types of supermolecules composed of H₂ and BH monomers. Spectroscopic constants of as well as the ground state energies of H₂O, NH₂, and CH₂ at three bond lengths have been calculated with the second multireference perturbation theory. The dissociation behaviors of CH₄ and HF have also been investigated. Comparisons with other approximate theoretical models as well as the experimental data have been carried out to show their relative performances. © 2013 Wiley Periodicals, Inc.     

A detailed insight into the optimization of plate and frame heat exchanger design by comparing old and new generation metaheuristics algorithms

The voluminous utilization and application of plate and frame heat exchangers (PFHE) in many industries has accelerated the consumer and designer both to optimize exchanger total cost. Over the last few years, several old and new generation algorithms were employed and exploited to optimize PFHE cost. This study explores the application and performance of three new-generation algorithms Big Bang-Big Crunch (BBBC), Grey Wolf Optimizer (GWO), and Water Evaporation Optimization (WEO) in designing optimally PFHE. Besides, this study also compares the performance of three well-established old generations algorithms namely genetic algorithm (genetics and natural selection), particle swarm optimization (animals behaviour), and differential evolution (population-based) with the above three new algorithms in the optimization of PFHE.Seven design factors are chosen for PFHE optimization: exchanger length on hot and cold sides, height and thickness of fin, length of the fin-strip, fin frequency, and the number of hot side layers. The applicability of the suggested algorithms is assessed using a case study based on published research. Though DE performs the best in this study of design optimization concerning total cost and computational time, the three new-generation meta-heuristic algorithms BBBC, GWO, and WEO also provide the novel scope of application in heat exchanger design optimization and successfully finding the cost of the heat exchanger. According to this study, capital costs increase by 19.5% for BBBC, 24% for GWO, and 7.6% for GWO, but operational costs fall by 9.5% for BBBC and GWO when compared to the best performing algorithm (DE). On the other hand, WEO shows an increase of 32.6% in operational costs. Aside from that, a full analysis of the computing time for each algorithm is also provided. The DE has the quickest run time of 0.09 ?s, while the PSO takes the longest at 33.97 ?s. The rest of the algorithms have nearly identical values. As a result, a good comparison is established in this study, offering an excellent platform for designers and customers to make selections. Additionally, the three new generations algorithms mentioned here were not used earlier for optimization of PFHE and the comparative study illustrates that each of them possesses eat potential for cost optimization and also solving other complex problems.