An XML format for benchmarks in High School Timetabling

The High School Timetabling Problem is amongst the most widely used timetabling problems. This problem has varying structures in different high schools even within the same country or educational system. Due to lack of standard benchmarks and data formats this problem has been studied less than other timetabling problems in the literature. In this paper we describe the High School Timetabling Problem in several countries in order to find a common set of constraints and objectives. Our main goal is to provide exchangeable benchmarks for this problem. To achieve this we propose a standard data format suitable for different countries and educational systems, defined by an XML schema. The schema and datasets are available online.     

Total syntheses of oxygenated brazanquinones via regioselective homologous anionic Fries rearrangement of benzylic O-carbamates

Using new variations of anionic aromatic chemistry, the total synthesis of oxygenated brazanquinones (1a-1c), derived from beta-brasan, a natural product isolated from Caesalpina echinata, via carbamates 2a-2c is described.     

Application of High Temperature High Resolution Gas Chromatography to Crude Extracts of Propolis

The underivatized acetone and hexane fractions from propolis samples (predominant flora Citrus spp. and Vernonia polyanthes) were analyzed by HT-HRGC (high temperature high resolution gas chromatography) and HT-HRGC coupled to mass spectrometry (HT-HRGC-MS). Several compounds, including flavonoid aglycones, phenolic acids, and high molecular weight compounds were characterized in crude extracts by HT-HRGC-MS. HT-HRGC and HT-HRGC-MS were shown to be quick and informative tools for rapid analysis of crude extracts without need for prior derivatization and purification.     

High Temperature Gas Chromatography with a Glass Capillary Column for the Analysis of High Molecular Weight Tracers in Smoke Samples from Biomass Burning

A custom-made glass capillary column coated with OV-1701-OH (88% methyl, 7% cyanopropyl, 5% phenylpolysiloxane) was used to analyze smoke samples from biomass combustion of different species of plants collected in the Amazon forest. CS₂ was used as solvent in order to enhance the dissolution and analysis of the heavier molecular weight components. The performance of the column was monitored during the experiments and a moderate increase in activity was observed after taking the column to high analytical temperatures (390°C). Trennzahl values typically dropped 20–30% from 1.7/m to the average of 1.35/m. In general, the performance of the custom-made column was satisfactory and comparable to the commercial high temperature columns. The high temperature high resolution GC and GC-MS analyses revealed the presence of a number of high molecular weight components reported to occur in smoke aerosols for the first time. These components consisted of series of wax esters (long chain alcohols esterified with long chain fatty acids) with up to 58 carbon numbers, aliphatic hydrocarbons, triglycerides, triterpenyl esters (e.g. α- and β-amyryl stearate). Although other types of compounds were also detected, their complete structure elucidation solely by electron impact MS was not adequate and other techniques will be required.     

13C, 15N and 113Cd NMR and Molecular Orbital Studies of Novel Bile Acid N-(2-aminoethyl)amides and Their Cd2+-complexes

Lithocholic acid N-(2-aminoethyl)amide (1) and deoxycholic acid N-(2-aminoethyl)amide(2) have been prepared and characterized by¹H, ¹³C and ¹⁵N NMR. The accurate molecular masses of 1 and 2 have been determined by ESI MS. The formation of the Cd²⁺-complexes (1+Cd and 2+Cd) in CD₃OD solution have been detected by ¹H,¹³C, ¹⁵N and ¹¹³Cd NMR. The ¹³C NMR chemical shift assignments of 1 and 2 and their Cd²⁺-complexes are based on DEPT-135 and z-GS ¹H,¹³C HMQC experiments as well as comparison with the assignments of the related structures. The ¹⁵N NMR chemical shiftassignments of the ligands and theirCd²⁺-complexes are based on z-GS¹H,¹⁵N HMBC experiments. ¹³C NMR chemical shift differences between 1and its 1:1 Cd²⁺-complex based on ab initiocalculations at Hartree-Fock SCI-PCM level using3-21G(d) basis set are in agreement with theexperimental shift changes observed onCd²⁺-complexation.     

Phenolic compounds from Eucalyptus gomphocephala with potential cytotoxic and antioxidant activities

Two new phenolic compounds, 2,4,6-trihydroxy-5-methyl-acetophenone 2-O-beta-D-glucopyranoside (3), and benzyl alcohol 7-O-(3',4',6'-tri-O-galloyl)-beta-D-glucopyranoside (8), together with eight known phenolic compounds, were isolated from the 70% aqueous acetone extract of Eucalyptus gomphocephala DC. (Myrtaceae). The isolated compounds were elucidated based on their 1H, 13C, DQF-COSY, selective 1D-TOCSY, HSQC, and HMBC NMR spectroscopic and ESI-MS data. The antioxidant effect of the phenolic compounds was tested using 1,1-diphenyl-2-picrylhydrazyl (DPPH), hydroxyl radical and super oxide anion radical scavenging assays. The cytotoxicity of the isolated compounds was evaluated using HeLa cell line.     

Enhanced chromatographic NMR with polyethyleneglycol. A novel resolving agent for diffusion ordered spectroscopy

NMR analysis of complex mixtures can be significantly simplified using polyethyleneglycol (PEG) as resolving additive in DOSY NMR technique, which allows the extraction of individual spectra of mixture components with differing polarity. Resolving power of PEG‐assisted DOSY was demonstrated with natural product mixtures. Copyright © 2010 John Wiley & Sons, Ltd.     

1-Oxo-1,3-dithiolanes--synthesis and stereochemistry

1-Oxo-1,3-dithiolane (4) and its cis- and trans-2-methyl (5,6), -4-methyl (7,8) and -5-methyl (9,10) derivatives were prepared by oxidizing the corresponding 1,3-dithiolanes (1-3) with NaIO(4) in water. The oxides were purified and their isomers separated using thin layer chromatography. The structural characterization was carried out with (1)H and (13)C NMR spectroscopy and molecular modelling. The sulfoxides 4-6 and 8-10 attain two S(1) type envelopes (sometimes slightly distorted) the S=O(ax) envelope greatly dominating. Cis-4-methyl-1-oxo-1,3-dithiolane is a special case exhibiting both two closely related S=O(ax) (30 and 27%) as well as S=O(eq) (21 and 22%) forms [S(1) and C(4) envelopes, respectively]. The relative energies of these conformations, the values of (1)H-(1)H coupling constants and (1)H and (13)C chemical shifts were estimated by computational methods and they support well the conclusions based on the experimental data.     

A hybrid discontinuous Galerkin method for computing the ground state solution of Bose–Einstein condensates

A numerical method for computing the ground state solution of Bose–Einstein condensates modeled by the Gross–Pitaevskii equation is presented. In this method, the three-dimensional computational domain is divided into hexahedral elements in which the solution is approximated by a sum of basis functions. Both polynomial and plane wave bases are considered for this purpose, and Lagrange multipliers are introduced to weakly enforce the interelement continuity of the solution. The ground state is computed by an iterative procedure for minimizing the energy. The performance results obtained for several numerical experiments demonstrate that the proposed method is more computationally efficient than similar solution approaches based on the standard higher-order finite element method.     

Image reconstruction in diffuse optical tomography using the coupled radiative transport-diffusion model

The coupled radiative transport-diffusion model can be used as light transport model in situations in which the diffusion equation is not a valid approximation everywhere in the domain. In the coupled model, light propagation is modelled with the radiative transport equation in sub-domains in which the approximations of the diffusion equation are not valid, such as within low-scattering regions, and the diffusion approximation is used elsewhere in the domain. In this paper, an image reconstruction method for diffuse optical tomography based on using the coupled radiative transport-diffusion model is developed. In the approach, absorption and scattering distributions are estimated by minimising a regularised least-squares error between the measured data and solution of the coupled model. The approach is tested with simulations. Reconstructions from different cases including domains with low-scattering regions are shown. The results show that the coupled radiative transport-diffusion model can be utilised in image reconstruction problem of diffuse optical tomography and that it produces as good quality reconstructions as the full radiative transport equation also in the presence of low-scattering regions.