Miracle-dz/UniFAR-FTUs huggingface dataset:
Pesticide residues analysis in honey using ethyl acetate extraction method: validation and pilot survey in real samples

This paper presents a cost-effective and validated multi residue confirmatory method for the determination of 167 chemically different pesticides and a survey study on Cyprus honey samples. This method uses ethyl acetate for the extraction of pesticides from honey and the determination is performed with liquid chromatography (LC) coupled to mass spectrometry (MS) operating in tandem mode (MS/MS) and with GC–ECD (gas chromatography with electron capture detector) analysis. The LC-MS/MS analytical system is especially important in the analysis of polar and non-volatile pesticides. For the validation of the method, blank honey samples were spiked with 146 pesticides (organophosphorous, carbamates, triazoles, amides, neonicodinoids, strobilurines, phenylureas, bendimidazoles and others) for the LC-MS/MS analysis at three levels: 0.01, 0.05 and 0.1 mg kg−1 and with 21 pesticides for the GC-ECD analysis at two levels: 0.01 and 0.05 mg kg−1for organochlorines and 0.05 and 0.2 mg kg−1for the pyrethroids. As blank sample, a sample of honey which did not contain detectable levels of the analytes sought was used. The validation study was in accordance to the DG SANCO guidelines. The scope of validation included recovery, linearity, limits of quantification and precision. Linearity is demonstrated all along the range of concentration that was investigated with correlation coefficients ≥0.98. Recoveries of the majority of compounds were in the 70%–120% range and were characterised by precision lower or equal to 20%. The validated method was used for a survey of 36 samples of honey produced in different areas of Cyprus and this is the first work on Cypriot honey samples investigating a broad range of pesticides. Only coumaphos was detected at concentrations higher than 0.01 mg kg−1 in the 58.6% of the honey samples analysed for Coumaphos. The results were evaluated in accordance to the provisions of the Commission Regulation (EU) No 37/2010 on pharmacologically active substances and their classification regarding maximum residue limits (MRLs) in foodstuffs of animal origin. The concentrations of coumaphos in all positive samples were at levels much lower than the MRL.
Nitrogen-enriched porous carbon nanorods templated by cellulose nanocrystals as high performance supercapacitor electrodes

Cellulose nanocrystals (CNCs) for the very first time were converted into highly porous nitrogen (N)-doped carbon nanorods that display promising capacitive performance as electrode materials for supercapacitors. CNCs were used as both a carbon source and a template for the controlled-growth of the N precursor to form melamine-formaldehyde (MF) coated CNC nanorods (MFCNCs). The resulting hybrid material was further subjected to a one-step pyrolysis to yield N-doped carbon nanorods (N-MFCNCs) of high N doping content and favourable micro-, meso-, and macropores. An optimal capacitance of 328.5 F g−1 from the CV test at 0.01 V s−1 and 352 F g−1 from the CD test at 5 A g−1 was achieved for N-MFCNCs in sulfuric acidic electrolyte (1 M). The material also exhibits high cycling stability (less than 4.6% loss after 2000 cycles) at a high current density of 20 A g−1. The versatility of the material was further demonstrated by high capacitive performance in neutral and alkaline electrolytes. Our work offers a promising alternative approach to fabricate high-performance nanostructured carbon from abundant biomass via facile and low-cost processing for energy storage applications.
Refractive X-ray shape memory polymer 3D lenses with axial symmetry

Parabolic 3D refractive lenses from shape memory polymers were manufactured and tested using monochromatic X-rays of 10 keV. Four lenses in two sets with focal distances of about 6 and 4 m were used. The lens optical properties in terms of resolution, efficiency and gain were measured. The radiation stability test was performed. Copyright © 2012 John Wiley & Sons, Ltd.
Syntheses and Electrochemical Properties of TEMPO Radical Substituted Silicones: Active Material for Organic Radical Batteries

A silicone-based radical polymer 2 was synthesized by hydrosilylation of PMHS with 4-allyl-2,2,6,6-tetramethylpiperidine-N-oxyl ether 1 in the presence of a platinum- or rhodium-catalyst. A reversible redox peak of 2 at 3.56 V (vs. Li/Li + ) was observed by CV measurements. A coin-shaped cell of 2 shows a discharge capacity of 46 mAh · g -1 , which is 47% of the theoretical capacity of 2 (98 mAh ·g -1 ). A directly TEMPO-substituted silicone, poly [methyl(2,2,6,6-tetramethylpiperidine-N-oxyl-4-oxyl)siloxane] 3 was also obtained by rhodium-catalyzed dehydrogenative alcoholysis of PMHS with TEMPO-OH. The coin-shaped cell of 3 shows a discharge capacity of 80 mAh · g -1 , which is 69% of the theoretical capacity of 3 (116 mAh ·g -1 ).
Mass and Isotope‐Selective Infrared Spectroscopy

Recent advances in laser spectroscopic techniques make it possible to obtain mass- and isotope-selective infrared spectra of gas-phase species at high resolution and reduced hot-band spectral congestion. In these techniques, infrared excitation is coupled with ultraviolet multiphoton ionization and detection of the resulting ions in a mass spectrometer, which allows the separation of contributions of different isotopomers and, more generally, species of different mass in a mixture. In combination with jet cooling techniques, spectra are obtained for very cold molecules. These spectra can then be analyzed to extract information on dynamical processes such as intramolecular vibrational redistribution or tunneling and rearrangement processes, and on how intramolecular dynamics is influenced by vibrational excitation and isotope effects. In this review, we introduce isotope-selective infrared spectroscopic techniques and present some selected applications on isotope effects and intramolecular dynamics of vibrationally excited chloroform, aniline, and benzene obtained by isotope-selective infrared spectroscopy. Keywords: isotopes; infrared spectroscopy; vibrations; intramolecular vibrational redistribution; tunneling; intramolecular dynamics; laser spectroscopy; mass-selective spectroscopy
Preparation of Ultrathin Silsesquioxane Nanofilms via Polymer Langmuir−Blodgett Films

This Article describes a unique approach to building silsesquioxane nanoassemblies based on the Langmuir−Blodgett (LB) technique. Poly(N-dodecylacrylamide-co-3-methacryloxypropyl-T8-heptatrifluoropropyl (or heptaphenylpropyl) POSS)s (p(DDA/SQ)s) were synthesized through free radical copolymerization using propyl methacrylate-substituted polyhedral oligomeric silsesquioxane (POSS) monomers containing seven nonreactive trifluoropropyl or phenyl groups (R7(Si8O12)(CH2CH2CH2OCOCH3C═CH2) (where R is either trifluoropropyl (SQF) or phenyl (SQPh)) and amphiphilic copolymers. The p(DDA/SQ)s formed stable monolayers at the air/water interface. The monolayers were transferred onto solid substrates as Y-type LB films using a vertical dipping method. The polymer LB films had a well-defined layer structure and a surface flatness (rms values < 1 nm in 1 μm2). The high heat-resistant properties of the p(DDA/SQ) LB films were demonstrated using UV−vis spectroscopic reflectometry and FT-IR. The refractive index and the th.
Classification and Analysis of Inter-Helical Loop Segments in Membrane Proteins

The discovery and high-throughput structure modeling of specific membrane protein families, such as G-protein coupled receptors (GPCRs) and channel proteins from complete genome sequences, are important issues in pharmacogenomics and structure-based drug design. Membrane protein families from other protein sequences have been detected and classified with high accuracy by means of homology search, hidden Markov model, physicochemical profiles, and neural networks [5]. Structure modeling of membrane proteins, by (1) comparative modeling of GPCRs using the structural template of bovine rhodopsin and (2) several non-statistical approaches has also been proposed [2, 3, 8, 7]. Transmembrane (TM) regions in membrane proteins play a major role in structure modeling due to the functional insights they provide and their simple architecture, which consists of a membrane spanning a-helix composed of approximately a 20-30 amino acids. On the other hand, inter-helical (IH) loop segments that link TM helices other than the large loop segments formed in a compact soluble domain, have been omitted from the structure modeling process. However, a couple of recent crystallography and diffraction studies of membrane proteins, such as potassium and water channel proteins, have revealed that the specific medium loop segments between TM helices fold back onto membrane positions and play an important role in membrane protein folding and biological function [1, 6]. Previous methods of TM helix prediction have not considered the contribution of these IH loop groups. Consequently, specific medium loop segment is often predicted as a TM helix. This false-positive prediction causes serious problems in TM topology prediction and structure modeling. Here, we analyzed the IH loop segments in proteins having multi-TM helices for classification and detection of the specific medium loop segment from amino acid sequences. The results show that the specific loop length and extra-cellular environment are dominant factor for the classification of IH loop types.
Determination of age, sex and origin of guillemots (Uria aalge) and razorbills (Alca torda) killed in oilspills and other incidents

Large numbers of auks (Alcidae) have died in recent years in a variety of mortality incidents, many of which resulted from oil pollution. This thesis explores the background to determining age, sex and origin of Guillemots Uria aalge and Razorbills Ale a torda involved in such incidents, and presents data resulting from the examination of these birds. Ageing factors considered were cloacal bursa, supra-orbital ridge, gonad size, wing and bill measurements, and bill grooves in Razorbills. Most ageing factors were mutually supportive, though as yet there were only few confirmations from known-age birds. Sex determination was usually straight-forward, based on gonadal inspection. Especially in adults, males were on average shorter-winged and bigger—billed than females in both, species; however, individual birds could not safely be sexed from external measurements. Sex ratios, from various mortality incidents, were mainly equal in Razorbills of all ages and in adult Guillemots. Origins of Razorbills could be fixed morphometrically from size (as indicated by winglength and bill depth), which separated most birds of the form torda (breeding in Scandinavia and Russia) from those of the form islandica (breeding in France, Britain, Ireland, Faroe and Iceland). v Guillemots could be fixed more closely using three parameters which increased clinally through western Europe towards the north: winglength, proportion of bridled birds, and degree of colour saturation of upperparts. A knowledge of the age, sex and origin of auks involved in mortality incidents is important in contexts of conservation and of population ecology. Present knowledge could be particularly improved through the implementation of a minimum standard system of examination of auks killed in incidents; the storage and study of known-age (ringed) auk corpses; and the acquisition of more data on fine—grain taxonomy in European auks.
Graphene Electrochemistry: Surfactants Inherent to Graphene Can Dramatically Effect Electrochemical Processes

Surfactants are routinely used in the production of graphene and additionally in their solubilisation with the aim of reducing the likelihood of coalescing. We demonstrate that surfactants, which are an inherent property of graphene, are a major contribution to the electrochemical performance. Using well characterised commercially available graphene we demonstrate that the surfactant may be detrimental in electrochemical processes, for example in the electrochemical oxidation of NADH, used prolifically as the basis of over 300 biosensors, and in the electrochemical oxidation of acetaminophen, an analgesic and antipyretic drug which requires routine monitoring in a plethora of areas. The use of control experiments in the form of surfactant modified carbon electrodes is particularly encouraged in de-convoluting the origin of the electrochemical response of graphene modified electrodes.
Synthesis, Characterization, and Crystal Structure of Tetrahedral Cobalt(II) Complex with 2,2′-Biquinoline Ligand

The complex [Co(biq)Cl2] (biq is 2,2′-biquinoline) was prepared from the reaction of CoCl2.6H2O with 2,2′-biquinoline in a 1:1 mixture of methanol/chloroform. This complex was characterized by IR, UV-vis, CV, and the single crystal X-ray diffraction method. The crystal data for [Co(biq)Cl2] at 25°C are as follows: monoclinic, space group P21/n with a = 7.9925(10)Å, b = 12.2108(8)Å, c = 16.8030(19)Å, β = 102.617(9)° and Z = 4.
Ring opening of α-pinene epoxide

The acid-catalysed opening of the epoxide ring of α-pinene epoxide (2α,3α-epoxypinene) has been shown to proceed without participation of cyclobutane ring expansion in the rate-determining step. The reaction cannot proceed by initial C–O bond fission, as intermediates generated by either fission are on other reaction pathways. It is suggested that the reaction proceeds by fission of the C–C bond to give a heterocyclic intermediate, which can ring open, and finally expand the cyclobutane ring in the product-determining step. Reactions which could proceed by a similar mechanism are discussed. The corresponding reaction of β-pinene epoxide (2β,10-epoxypinene) in which the epoxide ring is not part of a strained bicyclic system, proceeds via this route to the extent of only 0.5%. The main reaction involves conventional C–O bond fission.
Crystal and electronic structures of (BEDT-TTF)2(MHg(SCN)4)(M=K and NH4).

The crystal structures of (BEDT–TTF)2[MHg(SCN)4] (M=K at 298 and 104 K and M=NH4 at 298 K) were determined by X-ray analyses. A donor layer and an anion sheet stack alternately along the b-axis. The packing pattern of the donor is close to α-phase, while an anion sheet constructs a thick two-dimensional polymer plane parallel to (010). The linkage of (Remark: Graphics omitted.) (or NH4) (Remark: Graphics omitted.) in an anion sheet is very unique. The band structure calculation indicates both a closed and an open Fermi surfaces, resembling that of κ-(BEDT–TTF)2[Cu(NCS)2].
Physical Properties of Hydrocarbons

This volume provides data on aldehydes, acids, alcohols, ketones, ethers, formates, acetates, glycols, amines, formamides, acetamides and nitriles. Extensive data derived from the literature and detailed information are combined in one source. Data on physical properties, vapour pressure, heat of vaporization, liquid density, surface tension, heat capaciy, viscosity, thermal conductivity, enthalpy of formation and Gibb's free energy of formation are presented in graphical form for each compound. Also, boiling and freezing points, molecular weight, critical properties, explosion limits in air and solubility in water are listed for each compound. The SI and metric units are used for all properties except vapour pressure, and each graph displays a conversion factor providing English units. Comprehensive appendices feature conversion tables and indexes to compounds by formula and by name.
On the potential of δ18O and δ15N to assess N2O reduction to N2 in soil

Enhancing microbial reduction of the potent greenhouse gas nitrous oxide (N2O) to N2 could be a promising strategy to mitigate emissions from soils, but N2O reduction rates are currently neither well understood nor quantified. It has been suggested that the importance of N2O reduction to N2 could be estimated from relationships between δ18O and δ15N when N2O production and reduction occur simultaneously. We assessed the robustness of such relationships by using simple simulation models and experimental data for various scenarios, including open versus closed system isotope dynamics and collection of N2O fluxes over time with and without refreshing the headspace between sampling. We found that relationships between δ18O and δ15N vary dramatically with experimental conditions (such as headspace gas concentration and sampling scheme) and open versus closed system isotope dynamics, irrespective of N2O reduction rate. Therefore, we conclude that the simple relationships between δ18O and δ15N currently used are not robust indicators of N2O reduction to N2 and strongly discourage graphical interpretations of δ18O and δ15N to determine N2O reduction. We recommend the development of more advanced process‐based isotope models that take into account open versus closed system isotope dynamics, experimental conditions, isotope values of precursors and other biogeochemical controls on δ15N and δ18O of N2O to estimate N2O reduction rates more reliably from natural abundance isotope values of N2O.
On-Road Motor Vehicle Emissions including NH3, SO2 and NO2

The three California cities of San Jose, Fresno and west Los Angeles (LA) were visited during March 2008 to remotely collect on-road emission measurements of carbon monoxide (CO), carbon dioxide, hydrocarbons (HC), nitric oxide (NO), sulfur dioxide, ammonia (NH3) and nitrogen dioxide (NO2) from light-duty vehicles. A database for each site was compiled and contains 24,978 records in San Jose, 13,365 records in Fresno and 17,953 records in LA for which the State of California provided registration information. At the San Jose and LA sites repeat measurements of CO, HC and NO show large fuel specific emission reductions between 1999 and 2008. In Fresno a small fleet of 2007 diesel ambulances was found to have more than 60% of the emitted oxides of nitrogen as NO2. NH3 emissions are again shown to have a strong dependence on model year with NH3 means of 0.49 + 0.02, 0.49 + 0.01 and 0.79 + 0.02 gm/kg of fuel for San Jose, Fresno and LA respectively with the larger in emissions at the LA site likely a result of the more aggressive driving mode.
Inflation targeting in Sri Lanka: the fiscal challenge

The traditional Quantity Theory of Money argues that inflation is always and everywhere a monetary phenomenon. However, the recent Fiscal Theory of Price Level presents a formidable challenge to this view by recognizing that fiscal influence plays a key role in determining inflation. Some authors contend that fiscal influence over monetary policy could even break down Inflation Targeting (IT) regimes. This study pre-empts the challenge of fiscal dominance in implementing an IT framework in Sri Lanka. It argues that the balance of fiscal-monetary relationship is tilted towards fiscal dominance despite the protections – although limited in nature included in the existing legal framework. Moreover, characteristics of the fiscal-monetary relationship go well beyond safe terrains vis-à-vis international best practices. It is important that the central bank and the government agree on phasing out fiscal influence in ‘spirit’ in addition to enshrining legal safeguards in a piece of legislation. The period of phasing out should form an integral part of the action plan to implement IT. Failure to do so can have implications on the success of implementing IT and adversely impact the credibility of the central bank.
Microwave Spectrum of Ethylene Oxide in Excited Vibrational States

In the rotational spectrum of ethylene oxide, the five lowest-lying vibrational states are assigned and the vibration-rotation constants and the centrifugal distortion constants are derived. The vibrational frequencies are estimated from relative intensity measurements at νa=803±18 cm−1 and νb=814±23 cm−1 for the antisymmetric species (with respect to the C2 operation) and at νc=872±34 cm−1, νd=1020±33 cm−1, and νe=1109±42 cm−1 for the symmetric species. The intensity measurements of the remaining spectral lines showed that these lines belong to vibrational states at frequencies above about 1000 cm−1. The νa, νb, and νc states are tentatively assigned to ν15, ν12, and ν5, respectively, by taking into account the Goriolis interactions.
Extended flexibility for GE models and simultaneous description of vapor-liquid equilibrium and liquid-liquid equilibrium using a nonlinear transformation of the concentration dependence

A method to increase the flexibility of the composition dependence of G E models or equations of state is proposed. The formalism is based on a nonlinear transformation of the concentration space and can be applied to any mixture model without re-deriving the model equations. Any number of additional binary parameters can be introduced, which show nearly no intercorrelation with the original model parameters. The reason is that the additional parameters only effect the form but not the size and symmetry of, for example, G E . The mathematical formalism for the introduction into G E models was derived and applied to the UNIQUAC model. The modified model (FlexQUAC) was then used to regress a large number of vapor-liquid equilibrium (VLE) data sets (approximately 4000), whereby significant improvements were observed for systems with medium to large positive deviation from Raoult's law. As a result of the very small intercorrelation with the original model parameters it was assumed that the additional parameters have no negative effect on the prediction of multicomponent behavior from binary data. This was verified for 13 carefully selected systems. The motivation for this development was not primarily the improvement of the regression capability but the simultaneous description of VLE and liquid-liquid equilibrium (LLE) data. Typically models such as NRTL or UNIQUAC predict immiscible regions that are way too large from VLE data or VLE separation factors that are too low from LLE. This shortcoming of the original models is corrected by the concentration space transformation. Examples for the simultaneous description of VLE and LLE for binary and ternary systems are presented and compared to the corresponding results of the UNIQUAC equation.
Temperature dependence of a.c. conductivity of chalcogenide glasses

Abstract A theory based on two electrons hopping between defect sites recently proposed (Elliott 1977, 1978) to account for the frequency dependence of the conductivity of chalcogenide glasses is analysed here with regard to the predicted temperature dependence. To a first approximation, the logarithm of the a.c. conductivity is predicted to be directly proportional to the temperature, a finding qualitatively borne out by experimental data. A detailed quantitative analysis is made on data taken by Rockstad (1972) on thin films of α-As2Te3. The present theory is obeyed excellently at low temperatures, and an estimate of 6 × 10−-12 s is made for the. relaxation time involved. At higher temperatures a different mechanism is deduced to predominate; namely, that of quantum-mechanical tunnelling between localized states at the valence band edge. A value of 130 A for the spatial extent of the localized wavefunction is estimated for the energy at which tunnelling is believed to take place, namely some 0·03 eV fro.