An application of chemometric techniques to analyze the effects of the wave function modifications on the intermolecular stretching frequencies of the hydrogen-bonded complexes

Factorial design and principal component models are used to determine how ab initio H-bond stretching frequencies depend on characteristics of the molecular orbital wave functions of acetylene–HX, ethylene–HX and cyclopropane–HX π-type hydrogen complexes with X=F, Cl, CN, NC and CCH. The results obtained for the three sets of complexes show that factorial design and principal component analyses complement each other. Factorial design calculations clearly show that these frequencies are affected mostly by inclusion of electron correlation on the calculation level. On average, their values are increased by about 25 cm⁻¹ due to a change from the Hartree–Fock (HF) to Möller–Plesset 2 (MP2) level. Valence, diffuse and polarization main effects as well as valence–diffuse, diffuse–correlation and polarization–correlation interaction effects are also important to better describe a factorial model to the H-bond stretching frequencies of these hydrogen complexes. This simplified model has been successful in reproducing the complete ab initio results, which correspond to two hundred and forty calculations. Principal component analyses applied only to hydrogen-bonded complexes whose experimental frequencies are known, has revealed that the six-dimensional original space can be accurately represented by a bidimensional space defined by two principal components. Its graphical representation reveals that the experimental intermolecular stretching frequencies are in closest agreement with the MP2/6–31+G and MP2/6–311+G ab initio results.     

Effect of hot strip processing during direct charging of thin slabs on the properties of cold strip of LC-steel

Direct charging of thin slabs of low carbon steel (0.05%C) was investigated by using laboratory tests on a thin-slab-casting Simulator linked with the hot deformation Simulator (Wumsi). Starting with a different initial thickness of simulated thin slabs (45 down to 25 mm) the total strain ?∑ was varied. Hot deformation schedules (with and without roughing) with different finishing temperatures T_F lead to some differences in the hot strip microstructure. Nevertheless, after cold rolling and batch annealing, a rather uniform pancake-structure and a pronounced {111}-texture were achieved in the cold strip without any significant relation to the processing routs. The measurement of final mechanical properties proved that a good deep drawability of cold strip can be achieved with direct charging of thin slabs, well comparable to that after a conventional cold charging of thick slabs.     

The formalization and analysis of a communications protocol

The MSMIE protocol [SBC89] allows processors in a distributed system to communicate via shared memory. It was designed to meet the reliability and efficiency needs of applications such as nuclear safety systems. We present a formal model of the MSMIE protocol expressed in the notation CCS. Desirable properties of the protocol are expressed in the modal mu-calculus, an expressive modal logic. We show that the protocol lacks an important liveness property. In actual operation, additional operating constraints are checked to avoid potential problems. We present a modified protocol and show that it possesses the liveness property even without checking operating constraints. We also show how parts of the analysis were automated with the Concurrency Workbench.     

Different types of signal coupling in the visual cortex related to neural mechanisms of associative Processing and perception

The hypothesis of object representation by synchronization in the visual cortex has been supported by our recent experiments in monkeys. They demonstrated local synchrony among /spl gamma/ activities (30-90 Hz) and their perceptual modulation, according to the rules of figure-ground segregation. However, /spl gamma/-synchrony in primary visual cortex is restricted to few mm, challenging the synchronization hypothesis for larger cortical object representations. The restriction is due to randomly changing phase relations among locally synchronized patches which, however, form continuous waves of /spl gamma/-activity, traveling across object representations. The phase continuity of these waves may support coding of object continuity. Interactions across still larger distances, measured among cortical areas in human data, involve amplitude envelopes of /spl gamma/ signals. Based on models with spiking neurons we discuss potentially underlying mechanisms. Most important for /spl gamma/ synchronization are local facilitatory connections with distance-dependent delays. They also explain the occurrence of /spl gamma/ waves and the restriction of /spl gamma/-synchrony. Fast local feedback inhibition generates /spl gamma/ oscillations and supports local synchrony, while slow shunting inhibitory feedback supports figure-ground segregation. Finally, dispersion in inter-areal far projections destroys coherence of /spl gamma/ signals, but preserves their amplitude modulations. In conclusion, we propose that the hypothesis of associative processing by /spl gamma/ synchronization be extended to more general forms of signal coupling.     

Use of Response Surface Methodology to Investigate the Effectiveness of Commercial Enzymes on Buckwheat Malt for Brewing Purposes

The influence of two factors, total concentration and fraction of three pairs of commercial enzymes, which showed statistical significance (Biocellulase W with Hitempase 2XL, Biocellulase W with Amylo 300 and Amylo 300 with Hitempase 2XL), were studied for their overall effect on buckwheat wort quality using response surface methodology (RSM). This study revealed that the addition of increasing levels of Hitempase 2XL to the buckwheat mash increased colour, extract levels, wort filtration, fermentability and total fermentable extract (TFE), along with decreasing viscosity values. Results also determined a high level of fermentability when an enzyme combination of 30% Biocellulase and 70% Hitempase was added to the mash. The addition of increasing levels of Amylo 300 to buckwheat mashes resulted in increases in fermentability and total fermentable extract (TFE), along with increases in total soluble nitrogen (TSN), free amino nitrogen (FAN) and Kolbach index (KI). With regard to the proposed optimal regime, although no synergistic effect was found when the three enzymes were used together, the optimum conditions for the production of buckwheat wort with lowest viscosity, highest extract and optimal fermentability were achieved using a joint model. Overall, the findings of this study demonstrate the feasibility of producing wort suitable for the brewing of gluten‐free beer from 100% malted buckwheat with careful optimisation of enzyme types and dosage levels.     

Improved left ventricular endocardial border delineation and opacification with OPTISON (FS069), a new echocardiographic contrast agent. Results of a phase III Multicenter Trial

We investigated whether changes in iron metabolism and the transferrin receptor (TRF-R) expression were involved in the antileukaemic effects of arabinoside cytosine (ara-C). Treatment with 100 nM ara-C for 48h reduced thymidine uptake and increased the surface expression of the TRF-R on leukaemic blasts derived from 13/16 (81%) patients and on the HL-60 and U-937 cell lines. Whereas intracellular non-haem iron was strongly depleted 24 h after ara-C addition, TRF-R up-regulation and recovery of intracellular non-haem iron concentration occurred together after a longer exposure of the cultured cells to the drug. Since iron is an essential regulator of cell proliferation we have evaluated the effects of the combination between ara-C and the iron chelator desferioxamine (DSF) on the growth of HL-60 and U-937 cells. We found that desferioxamine strongly potentiated the effects of ara-C on leukaemic cell growth inhibition and apoptosis. This is the first report of a positive interaction between ara-C and an iron chelator in terms of antileukaemic effects.     

LoVis: Local Pattern Visualization for Model Refinement

Linear models are commonly used to identify trends in data. While it is an easy task to build linear models using pre‐selected variables, it is challenging to select the best variables from a large number of alternatives. Most metrics for selecting variables are global in nature, and thus not useful for identifying local patterns. In this work, we present an integrated framework with visual representations that allows the user to incrementally build and verify models in three model spaces that support local pattern discovery and summarization: model complementarity, model diversity, and model representivity. Visual representations are designed and implemented for each of the model spaces. Our visualizations enable the discovery of complementary variables, i.e., those that perform well in modeling different subsets of data points. They also support the isolation of local models based on a diversity measure. Furthermore, the system integrates a hierarchical representation to identify the outlier local trends and the local trends that share similar directions in the model space. A case study on financial risk analysis is discussed, followed by a user study.     

Adaptive training of video sets for image recognition on mobile phones

We present an enhancement towards adaptive video training for PhoneGuide, a digital museum guidance system for ordinary camera-equipped mobile phones. It enables museum visitors to identify exhibits by capturing photos of them. In this article, a combined solution of object recognition and pervasive tracking is extended to a client–server-system for improving data acquisition and for supporting scale-invariant object recognition. A static as well as a dynamic training technique are presented that preprocess the collected object data differently and apply two types of neural networks (NN) for classification. Furthermore, the system enables a temporal adaptation for ensuring a continuous data acquisition to improve the recognition rate over time. A formal field experiment reveals current recognition rates and indicates the practicability of both methods under realistic conditions in a museum.

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The application of inductively coupled plasma mass spectrometry in clinical pharmacological oncology research

Metal-based anticancer agents are frequently used in the treatment of a wide variety of cancer types. The monitoring of these anticancer agents in biological samples is important to understand their pharmacokinetics, pharmacodynamics, and metabolism. In addition, determination of metals originating from anticancer agents is relevant to assess occupational exposure of health care personnel working with these drugs. The high sensitivity of inductively coupled plasma mass spectrometry (ICP-MS) has resulted in an increased popularity of this technique for the analysis of metal-based anticancer drugs. In addition to the quantitative analysis of the metal of interest in a sample, ICP-MS can be used as an ultrasensitive metal selective detector in combination with speciation techniques such as liquid chromatography. In the current review we provide a systematic survey of publications describing the analysis of platinum- and ruthenium-containing anticancer agents using ICP-MS, focused on the determination of total metal concentrations and on the speciation of metal compounds in biological fluids, DNA- and protein-adducts, and environmental samples. We conclude that ICP-MS is a powerful tool for the quantitative analysis of metal-based anticancer agents from multiple sample sources.