Quantum-chemical study of the interface formed by carboxylic species on TiO<Subscript>2</Subscript> nanoparticles. 1. Nanoparticle surface

The current paper presents results of a quantum-chemical study of the surface structure of nanoparticles of both rutile and anatase crystallographic modifications. Different stages of the surface relaxation are discussed. Water adsorption is considered. The calculations were performed in the spd-basis by using semi-empirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the study of the interface formed by titania nanoparticles and a set of carboxylated species, namely, benzoic, bi-isonicotinic acids as well as tris-(2,2′-dcbipyridine) Fe(II) complex placed on the surface of either rutile or anatase polymorphs.This revised version was published online in August 2005 with a corrected issue number.     

Photothermal image flow cytometry in vivo

The capability of photothermal (PT) microscopy to image moving, unlabeled cells in real time in vivo is demonstrated in a study of circulating red and white blood cells in blood and lymph microvessels of rat mesentery. Potential applications of this optical tool, called PT flow cytometry, are discussed.     

Probabilistic time-dependent vehicle routing problem

Central European Journal of Operations Research - The probabilistic time-dependent vehicle routing problem is presented in this paper. It is a novel variant of the vehicle routing problem. The...     

The Effect of Blood Contained in the Samples on the Metabolomic Profile of Mouse Brain Tissue: A Study by NMR Spectroscopy

(1) Recently, metabolic profiling of the tissue in the native state or extracts of its metabolites has become increasingly important in the field of metabolomics. An important factor, in this case, is the presence of blood in a tissue sample, which can potentially lead to a change in the concentration of tissue metabolites and, as a result, distortion of experimental data and their interpretation. (2) In this paper, the metabolomic profiling based on NMR spectroscopy was performed to determine the effect of blood contained in the studied samples of brain tissue on their metabolomic profile. We used 13 male laboratory CD-1^® IGS mice for this study. The animals were divided into two groups. The first group of animals (n = 7) was subjected to the perfusion procedure, and the second group of animals (n = 6) was not perfused. The brain tissues of the animals were homogenized, and the metabolite fraction was extracted with a water/methanol/chloroform solution. Samples were studied by high-frequency ¹H-NMR spectroscopy with subsequent statistical data analysis. The group comparison was performed with the use of the Student’s test. We identified 36 metabolites in the brain tissue with the use of NMR spectroscopy. (3) For the major set of studied metabolites, no significant differences were found in the brain tissue metabolite concentrations in the native state and after the blood removal procedure. (4) Thus, it was shown that the presence of blood does not have a significant effect on the metabolomic profile of the brain in animals without pathologies.     

Synthesis of new [2]rotaxane including a macrocyclic receptor and a photochromic unit

The novel photochromic [2]rotaxane based on chromene molecule introduced into a crown-containing macrocyclic receptor was synthesized. The photochemical properties of rotaxane could be modified by the complexation of the crown ether moiety.     

Complexity of local search for the p-median problem

We study the complexity of finding local minima for the p-median problem. The relationship between Swap local optima, 0–1 local saddle points, and classical Karush–Kuhn–Tucker conditions is presented. It is shown that the local search problems with some neighborhoods are tight PLS-complete. Moreover, the standard local descent algorithm takes exponential number of iterations in the worst case regardless of the tie-breaking and pivoting rules used. To illustrate this property, we present a family of instances where some local minima may be hard to find. Computational results with different pivoting rules for random and Euclidean test instances are discussed. These empirical results show that the standard local descent algorithm is polynomial in average for some pivoting rules.     

On the application of a ZrO2‐based solid electrolyte in isotope ratio mass spectrometry

The application of a high‐temperature electrochemical reactor based on stabilized zirconium dioxide (0.9 ZrO₂0.1 Y₂O₃) for organic gas sampling in continuous‐flow isotope‐ratio mass spectrometry (CF‐IRMS) has been found to be efficient. This solid electrolyte reactor (SER) can also be used as a chromatographic detector for the quantitative measurements of organic gases. A three‐electrode SER system was studied. Complete stoichiometric oxidation of organic gases has been achieved at 900–950°C due to the large catalytic surface area of the porous platinum coating. At this temperature, the oxygen ions formed from the oxygen of ambient air on the outer surface of the reactor migrate through the solid electrolyte under the action of the applied electric field and allow combustion of gases being analyzed to be effected. It should be noted that oxygen gas was not introduced into the gas‐carrier flow. Similar results for the measurements of carbon isotope ratios were obtained at the oxidation of hydrocarbon gases in both the standard and the solid electrolyte reactors. Copyright © 2009 John Wiley & Sons, Ltd.     

Acid-catalyzed intramolecular cyclization of N-(4,4-diethoxybutyl)sulfonamides as a novel approach to the 1-sulfonyl-2-arylpyrrolidines

Herein we report our studies on the acid-catalyzed cyclisation of N-(4,4-diethoxybutyl)sulfonamides at the presence of polyatomic phenols as an efficient one-pot approach to the synthesis of 1-sulfonyl-2-arylpyrrolidines from the acyclic precursors.     

Exploratory analysis of human urine by LC–ESI-TOF MS after high intake of olive oil: understanding the metabolism of polyphenols

Olive oil polyphenols have important biological properties which closely depend on their bioavailability; it is, therefore, essential to understand how polyphenols are absorbed, metabolized, and eliminated from the body. An analytical method based on rapid-resolution liquid chromatography (RRLC) coupled with mass spectrometric detection with a time-of-flight analyzer (RRLC–ESI-TOF MS) has been developed for analysis of the main olive oil phenolic compounds and their metabolites in human urine. Urine samples from ten healthy volunteers were collected before and 2, 4, and 6 h after intake of 50 mL extra-virgin olive oil. The proposed method includes liquid–liquid extraction with ethyl acetate, which provides extraction recoveries of the phenolic compounds studied between 35 and 75% from spiked urine samples. Good repeatability was obtained—the relative standard deviations (RSDs) of peak areas in intra-day and inter-day studies were 4.3 and 6.5%, respectively. Statistical studies enabled us to discriminate between urine samples before and after intake, and facilitated the search for m/z values enabling this discrimination. Based on the very accurate mass information and the isotopic pattern provided by the TOF MS analyzer, together with other available information, ten of these biomarkers and more than 50 metabolites, obtained through phase I and phase II biotransformation reactions, were tentatively identified. Additionally, kinetic studies were conducted on the metabolites identified as possible biomarkers; for most of the compounds concentrations were maximum in the first two hours.