Goodness-of-fit test statistics that dominate the Kolmogorov statistics

Summary Two statistics are proposed for the simple goodness-of-fit problem. These are derived from a general principle for combining dependent test statistics that has been discussed elsewhere by the authors. It is shown that these statistics are relatively optimal in the sense of Bahadur efficiency and consequently, are more efficient than any weighted Kolmogorov statistic at every alternative. A curious pathology occurs: Under certain alternatives, the sequence of statistics has a Bahadur efficacy or exact slope only in the weak sense of convergence in law.Work supported by US National Science Foundation Grant MCS76-82618     

Crystalline electric field effects on the resistivity of PrAl2

Calculations in the mean field approximation of the magnetic contribution to the resistivity of a J = 4 ion in a cubic lattice, considering the effects of the crystalline electric field, are presented for both T >T_c and T < T_c (excluding the critical region). The magnetic contribution to the resistivity of ferromagnetic PrAl₂ is discussed in terms of the above calculations and the total crystalline electric field splitting of this system is determined to be 100 K. Results are also presented for the critical behavior of d?/dT.     

Synthesis of new bio‐based hydrogels derived from bile acids by free‐radical photo‐polymerization

In this article, the study on the swelling and thermal behaviors of a new series of bile acid‐based polymeric hydrogels is reported. For this purpose, in the first step, the reduction of carboxyl acid groups of some common bile acids including cholic acid (CA), chenodeoxy cholic acid (CDCA), and lithocholic acid (LCA) to the corresponding alcohols by lithium aluminum hydride (LiAlH₄) in THF solution is performed. Then, hydroxyl functionalities of the obtained products are reacted with the acryloyl chloride in the presence of triethylamine (TEA). Finally, the cross‐linking reactions between acryloyl functionalized bile acids and methoxy poly(ethylene glycol) monomethacrylate (MPEGMA) are conducted by free‐radical photo‐polymerization technique at λ = 350 nm in the presence of 2,2‐Dimethoxy‐2‐phenylacetophenone (DMPA) as an initiator to achieve the desired bile acid‐based polymeric hydrogels. The resulting hydrogels and their intermediates are characterized by Fourier transform infrared (FT‐IR) and Proton nuclear magnetic resonance (¹H‐NMR) spectroscopies. The swelling and thermal behavior of the obtained hydrogels indicates that the hydrogel starting from cholic acid is more swellable and has enhanced thermostability compared to others. Thus, the results of this study offer beneficial insights to researchers working in particularly bio‐medical industry.     

Miniaturized free-flow electrophoresis: production,optimization, and application using 3D printing technology

The increasing resolution of three-dimensional (3D) printing offers simplified access to, and development of, microfluidic devices with complex 3D structures. Therefore, this technology is increasingly used for rapid prototyping in laboratories and industry. Microfluidic free flow electrophoresis (μFFE) is a versatile tool to separate and concentrate different samples (such as DNA, proteins, and cells) to different outlets in a time range measured in mere tens of seconds and offers great potential for use in downstream processing, for example. However, the production of μFFE devices is usually rather elaborate. Many designs are based on chemical pretreatment or manual alignment for the setup. Especially for the separation chamber of a μFFE device, this is a crucial step which should be automatized. We have developed a smart 3D design of a μFFE to pave the way for a simpler production. This study presents (1) a robust and reproducible way to build up critical parts of a μFFE device based on high-resolution MultiJet 3D printing; (2) a simplified insertion of commercial polycarbonate membranes to segregate separation and electrode chambers; and (3) integrated, 3D-printed wells that enable a defined sample fractionation (chip-to-world interface). In proof of concept experiments both a mixture of fluorescence dyes and a mixture of amino acids were successfully separated in our 3D-printed μFFE device.     

Automated Antibody De Novo Sequencing and Its Utility in Biopharmaceutical Discovery

Applications of antibody de novo sequencing in the biopharmaceutical industry range from the discovery of new antibody drug candidates to identifying reagents for research and determining the primary structure of innovator products for biosimilar development. When murine, phage display, or patient-derived monoclonal antibodies against a target of interest are available, but the cDNA or the original cell line is not, de novo protein sequencing is required to humanize and recombinantly express these antibodies, followed by in vitro and in vivo testing for functional validation. Availability of fully automated software tools for monoclonal antibody de novo sequencing enables efficient and routine analysis. Here, we present a novel method to automatically de novo sequence antibodies using mass spectrometry and the Supernovo software. The robustness of the algorithm is demonstrated through a series of stress tests.

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Short-term changes in delta(13)C and delta(15)N signatures of water discharged from grazed grasslands

The composition of dissolved organic matter (DOM) in a soil is the product of a variety of soil processes. Changes in the composition of DOM in water discharged from soil should, therefore, give an important insight into modifications in these soil processes. We hypothesise that these processes in soils, under different grassland management regimes, would be affected to different extents by the short-term disturbance of a storm event and that evidence of this could be detected in delta(13)C and delta(15)N signatures in drainage and surface runoff waters. During a storm event we collected discharge waters from 1 ha grassland lysimeters, with or without artificial drainage, which received contrasting fertiliser inputs, and delta(13)C and delta(15)N signatures were determined. Changes in (13)C enrichment during the storm event were clearly identifiable, as were differences between plots for (13)C and (15)N, illustrating that this technique has potential to be a useful tool for identifying and investigating short- and long-term changes in soil organic matter dynamics. Copyright 1999 John Wiley & Sons, Ltd.     

Improving efficiency of large time-scale molecular dynamics simulations of hydrogen-rich systems

A systematic analysis is performed on the effectiveness of removing degrees of freedom from hydrogen atoms and/or increasing hydrogen masses to increase the efficiency of molecular dynamics simulations of hydrogen-rich systems such as proteins in water. In proteins, high-frequency bond-angle vibrations involving hydrogen atoms limit the time step to 3 fs, which is already a factor of 1.5 beyond the commonly used time step of 2 fs. Removing these degrees of freedom from the system by constructing hydrogen atoms as dummy atoms, allows the time step to be increased to 7 fs, a factor of 3.5 compared with 2 fs. Additionally, a gain in simulation stability can be achieved by increasing the masses of hydrogen atoms with remaining degrees of freedom from 1 to 4 u. Increasing hydrogen mass without removing the high-frequency degrees of freedom allows the time step to be increased only to 4 fs, a factor of two, compared with 2 fs. The net gain in efficiency of sampling configurational space may be up to 15% lower than expected from the increase in time step due to the increase in viscosity and decrease in diffusion constant. In principle, introducing dummy atoms and increasing hydrogen mass do not influence thermodynamical properties of the system and dynamical properties are shown to be influenced only to a moderate degree. Comparing the maximum time step attainable with these methods (7 fs) to the time step of 2 fs that is routinely used in simulation, and taking into account the increase in viscosity and decrease in diffusion constant, we can say that a net gain in simulation efficiency of a factor of 3 to 3.5 can be achieved. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 786–798, 1999     

Two Mathematicians' Perspectives on Standards: Interviews With Judith Roitman and Alfred Manaster

This article summarizes an interview in the spring of 2001 with professional mathematicians Judy Roitman, University of Kansas, and Alfred Manaster, University of California, San Diego. Both mathematicians were members of the Writing Group for the National Council of Teachers of Mathematics Principles and Standards for School Mathematics.     

Carbon Blacks Produced by Thermal Plasma: the Influence of the Reactor Geometry on the Product Morphology

Carbon black (CB) nanopowders were obtained by plasma decomposition of methane at various flow rates using inductively coupled thermal plasma torch system of 35 kW. Nitrogen was also introduced in some experiments along with the methane. Using a cylindrical shape reactor the obtained powders were composed mainly of spherical particles, non-uniform in terms of particles size with diameters between 30 and 150 nm. The shape and size of this reactor resulted in the presence of recirculation areas enabling the formation of large CB particles and other secondary volatile compounds. Changing the reactor to a conical geometry resulted in the production of CB powders showing a crystalline and flake-like morphology made of sheets having 6–16 graphitic planes. The conical shape avoids the presence of recirculation areas and promotes the formation of a uniform powder morphology throughout the reactor.     

Characterization of mo deposited on a TiO2(110) surface by scanning tunneling microscopy and Auger electron spectroscopy

The properties of Mo ultrathin films deposited on a TiO2(110) surface were investigated by scanning tunneling microscopy (STM) and spectroscopy (STS), as well as by Auger electron spectroscopy (AES). The substrate exhibited mainly large (1 x 1) terraces decorated by additional [001] rows (missing or added 1D structures) of reduced TiO(x) phases. Only a few percent of the surface exhibited a cross-linked (1 x 2) arrangement. The deposition of Mo layers at room temperature with a rate of approximately 0.4 monolayer/ min resulted in nanoclusters of 1-2 nm with a low-profile shape (2D-like). Preferential decoration of the atomic steps was not found; at the same time, the 1D defect sites of missing or added rows on the (110) terraces were characteristically decorated by larger Mo nanocrystallites. This behavior indicates that the mobility of Mo atoms is higher on the more reduced regions of the substrate. The high dispersion of the Mo adlayer changed only slightly on annealing up to 700 K; in the range of 900-1050 K, however, a significant increase of the particle size accompanied by splitting of the TiO2(110) terraces was observed. This behavior may be explained by the partial oxidation of the supported Mo (accompanied by the reduction of the substrate) into tetragonal crystallites oriented and slightly elongated in the [001] or [110] direction of the TiO2(110) support. STS measurements indicated that the crystallites or the support/crystallite interface formed above 900 K possesses a wide band gap. The annealing above 1050 K resulted in the disappearance of Mo from the TiO2(110) surface, which may be explained by the formation and sublimation of MoO3 species at the perimeter of the nanoparticles. The change of AES signal intensities for O(KLL) and Mo(MNN) as a function of the annealing temperature also supports this mechanism.