Reduction of the information space for data collections

Reduction of infrared spectra representation by using fast Fourier and fast Hadamard transforms is discussed. It is shown that the information content for different truncations varies in the same way for both transformations, while the execution of FHT is about 8 times faster than that of FFT. The reduction of the information content is illustrated by comparing the hierarchical ordering of clusters of the same set of infrared spectra using representations of different lengths. The same basic pattern of three clusters was obtained even when the representations were reduced by more than 96% of the original representations.     

Nuclear structure functions in carbon nearx=1

Data from deep inelastic scattering of 200 GeV muons on a carbon target with squared four-momentum transfer 52 GeV²Q ²200 GeV² were analysed in the region of the Bjorken variable close tox=1, which is the kinematic limit for scattering on a free nucleon. At this value ofx, the carbon structure function is found to beF ₂ ^C 1.2·10^–4. Thex dependence of the structure function forx>0.8 is well described by an exponentialF ₂ ^C exp(–sx) withs=16.5±0.6.Deceased     

Optimization of Liquid Chromatography and Micellar Electrokinetic Chromatography for the Determination of Atrazine and its First Degradation Products in Humic Waters Without Sample Preparation

Liquid chromatographic method and micellar electrokinetic chromatographic method were optimized for determination of atrazine, desethylatrazine, desisopropylatrazine, hydroxyatrazine and their polar degradation products in solutions with humic acid without previous sample preparation step. Reversed-phase HPLC method was satisfactory in terms of repeatability and detection limits, which were ± 1.7–12.5% (RSD) and 0.1–0.5 mg L^?1, respectively. However, the most polar products could not be separated from the front peak pertaining to humic acid. With MEKC, excellent separation of both chloro and hydroxy degradation products and parent compounds was achieved in a single analysis, and possible interferences of humic acid were successfully avoided by its retention at the anode. Drawbacks were detection limits, estimated to be 2–4 mg L^?1, and RSD of the migration times was 20% compared to 0.5% with HPLC method. HPLC method was used to monitor degradation of atrazine and its first degradation products in the presence of humic acids, and MEKC was used for confirmation purposes.     

Chemometrics characterisation of the quality of river water

Within the period from autumn 1990 to spring 1999 (from October to April in each period) 207 samples were collected and the measurement of 19 physical and chemical variables of the Mura river, Slovenia, were carried out. These variables are: river flow, water temperature, air temperature, dissolved oxygen, deficit of oxygen, oxygen saturation index, chemical oxygen demand (COD) in unfiltered and filtered samples, and biochemical oxygen demand after 5 days (BOD5) in unfiltered and filtered samples, pH, conductivity, ammonium, nitrite, nitrate, and phosphate concentrations, adsorbable organic halogens (AOX), dissolved organic carbon (DOC), and suspended solids. For handling the results of all measurements different chemometrics methods were employed: (i) the basic statistical methods for the determination of mean and median values, standard deviations, minimal and maximal values of measured variables, and their mutual correlation coefficients, (ii) the principal component analysis (PCA), and (iii) the clustering method based on Kohonen neural network. The influences of season, month, sampling site, and sampling time on the pollutant levels were examined. Before 1993, the pulp and paper industry was the main source of pollutants because of large amounts of chlorine emission as a consequence of industrial treatment, the leaching of cellulose. After the year 1993, the technology was changed and the quality of the river water has improved. The improvement could be detected 1 year after the change of technology. For one part of water samples the river quality classes based on biological parameters were also determined. The correlation between the biologically determined quality classes and chemical measurements was sought. Consequently, the biological classification for the water samples based on the chemical analyses was studied.     

Solvation of halogens in fluorous phases. Experimental and simulation data for F2, Cl2, and Br2 in several fluorinated liquids

The solubility of halogen gases--fluorine, chlorine and bromine--has been determined experimentally in several fluorinated solvents between 283 and 323 K at atmospheric pressure. The solubility of chlorine was studied in perfluorooctane, perfluorohexane, perfluorohexylethane, perfluoromethylcyclohexane, perfluoro-1,3-dimethylcyclohexane, perfluoro-2-butyltetrahydrofuran, and perfluoroperhydrophenanthrene and was found to be on the order of 10(-2) in mole fraction. The solubility of fluorine in the studied fluorinated solvents at 298 K is 1 order of magnitude lower than the solubility of chlorine. The solubility of bromine was studied as a function of temperature in perfluorooctane, and it was found to be higher than that of chlorine but of the same order of magnitude. The experimental studies were complemented by molecular simulation calculations. The molecular force fields used for the halogen gases and for the fluorinated solvents were taken, when possible, from the literature. An intermolecular potential model had to be developed for perfluoro-2-butyltetrahydrofuran, with a functional form of the Lennard-Jones plus point charges type. The solubility of the three gases was calculated by molecular simulation using Widom test-particle insertion. Dissimilar interaction parameters of 0.89 and 0.75 in the Lennard-Jones well depths between the solute and the solvent had to be introduced to reach agreement with the experimental results for chlorine and fluorine solubilities, respectively. The structure of the solutions was studied by analysis of solute-solvent radial distribution functions. It was found that the preferential solvation sites for the halogen gases are the terminal CF3 groups of the different fluorinated solvents.     

Anomalous acid proton self-diffusion in N(CH3)4HSO4 — A candidate for proton superionic conductivity

The appearance of a “liquid-like” proton T₂ component above 100°C and the relatively high value of the proton self-diffusion coefficient D = (5–8) × 10^-7cm²sec^-1 between 175°C and 200°C demonstrate the onset of a super-ionic state in N(CH₃)₄HSO₄. The ratio between the “liquid” and “solid” like components shows that acid protons are responsible for the high ionic conductivity.     

Can an instrument learn from experiments done by itself?

The hardware and software requirements for intelligent analytical instruments are discussed. Existing technology in both fields allows the production of a new generation of instruments that can learn from their own operation and even transfer the acquired knowledge to machines of a later generation. The hardware needed is a processor with the power of at least the Intel 80386 processor, 4–5 Mbyte RAM, storage equivalent to a 1.6-Gbyte hard disk and a special encode/decode processor for compressing complex instrumental information. This hardware can support the transmission, transformation, storage and handling of about 100 000 complex measurements (up to 3 kbyte of numbers per measurement) and a knowledge base of about the same size. In this context, the space for software can be neglected or, in the case of neural networks, the “software” can be hardwired. At preent, there are two different approaches to handling the required amount of data, extracting vital information, and acquiring (in close cooperation with experts) new knowledge. The first is neural networks and the second is hierarchical clustering. It is argued that combination of both methods forms a very powerful basis for software development in intelligent instruments.     

High‐performance field‐effect transistors based on furan‐containing diketopyrrolopyrrole copolymer under a mild annealing temperature

Two furan‐flanked polymers poly{3,6‐difuran‐2‐yl‐2,5‐di(2‐octyldodecyl)‐pyrrolo[3,4‐c]pyrrole‐1,4‐dione‐alt‐thienylenevinylene} (PDVFs), with a highly π‐extended diketopyrrolopyrrole backbone, are developed for solution‐processed high‐performance polymer field‐effect transistors (FETs). Atomic force microscopy and grazing incidence X‐ray scattering analyses indicate that PDVF‐8 and PDVF‐10 films exhibit a similar nodular morphology with the ultrasmall lamellar distances of 16.84 and 18.98 Å, respectively. When compared with the reported polymers with the same alkyl substitutes, this is the smallest d‐spacing value observed to date. This closed lamellar crystallinity facilitates charge carrier transport. Therefore, polymer thin‐film transistors fabricated from as‐spun PDVF‐8 films exhibit a high hole mobility exceeding 1.0 cm² V^?1 s^?1 with a current on/off ratio above 10⁶. After annealing treatment at 100 °C in air, the highest hole mobility of PDVF‐8‐based FETs was significantly improved to 1.90 cm² V^?1 s^?1, which is among the highest values of the reported FET devices fabricated from polymer thin films based on this mild annealing temperature. In contrast, long alkyl‐substituted PDVF‐10 exhibited a relatively low hole mobility of 1.65 cm² V^?1 s^?1 mainly resulting from low molecular weight. This work demonstrated that PDVFs would be promising semiconductors for developing cost‐effective and large‐scale production of flexible organic electronics. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014 , 52, 1970–1977     

Development of high-temperature microsample testing

Microsample tensile testing has been established as a means of evaluating the room temperature mechanical properties of specimens with gage sections that are tens to hundreds of microns thick and several hundred microns wide. The desire to characterize the mechanical response of materials at elevated temperatures has motivated the development of high-temperature microsample testing that is reported here. The design of specially insulated grips allows the microsamples to be resistively heated using approximately 2 V DC and currents ranging between 2 to 6 A. An optical pyrometer with nominal spot size of 290 μm and 12 μm diameter type K thermocouples was employed to measure and verify the temperature of the microsamples. The ability of the pyrometer to accurately measure temperature on microsamples of different thicknesses and with slightly different emissivities was established over a temperature range from 400°C to 1100°C. The temperature gradient along the length and thickness of the microsample was measured, and the temperature difference measured in the gage section used for strain measurements was found to be less than 6.5°C. Examples of elevated temperature tensile and creep tests are presented.