Accurate Q value for the Se double-electron-capture decay

The Q   value of the neutrinoless double-electron-capture (0νECEC$0\nu \text{ECEC}$) decay of ⁷⁴Se was measured by using the JYFLTRAP Penning trap. The determined value is 1209.169(49) keV, which practically excludes the possibility of a complete energy degeneracy with the second ²⁺$2^{+}$ state (1204.205(7) keV) of ⁷⁴Ge in a resonant 0νECEC$0\nu \text{ECEC}$ decay. We have also computed the associated nuclear matrix element by using a microscopic nuclear model with realistic two-nucleon interactions. The computed matrix element is found to be quite small. The failure of the resonant condition, combined with the small nuclear matrix element and needed p-wave capture, suppresses the decay rate strongly and thus excludes ⁷⁴Se as a possible candidate to search for resonant 0νECEC$0\nu \text{ECEC}$ processes.     

Changes in Objective Acoustic Measurements and Subjective Voice Complaints in Call Center Customer-Service Advisors During One Working Day

SUMMARY: The aim of this study was to investigate how different acoustic parameters, extracted both from speech pressure waveforms and glottal flows, can be used in measuring vocal loading in modern working environments and how these parameters reflect the possible changes in the vocal function during a working day. In addition, correlations between objective acoustic parameters and subjective voice symptoms were addressed. The subjects were 24 female and 8 male customer-service advisors, who mainly use telephone during their working hours. Speech samples were recorded from continuous speech four times during a working day and voice symptom questionnaires were completed simultaneously. Among the various objective parameters, only F0 resulted in a statistically significant increase for both genders. No correlations between the changes in objective and subjective parameters appeared. However, the results encourage researchers within the field of occupational voice use to apply versatile measurement techniques in studying occupational voice loading.     

Synthesis, characterization, and saccharide binding studies of bile acid-porphyrin conjugates

Synthesis and characterization of bile acid-porphyrin conjugates (BAPs) are reported. Binding of saccharides with BAPs in aqueous methanol was studied by monitoring changes in the visible absorption spectral of the porphyrin-moieties. Although these studies clearly showed absorbance changes, suggesting quite high if non-selective binding, the mass spectral studies do not unambiguously support these results.     

Characterization of electronic properties of the Cr(CO)3 group in chromium, tricarbonyl [3-[(η-aryl)methylene]-Z-1(3H)-isobenzofuranones] using spectral and theoretical methods

The IR, ¹³C- and ¹⁷O-NMR spectral characteristics of the Cr(CO)₃ group in a series of eight chromium, tricarbonyl[3-[(η⁶-aryl)methylene]-Z-1(3H)-isobenzofuranones] were correlated mutually as well as with theoretical data obtained by optimized MMX force-field and EHT calculations. The net charges on the carbon and oxygen atoms of the CO group and their differences were found as the most appropriate quantitative characteristics for the electronic properties of the Cr(CO)₃ group. Using the results of the previously reported linear correlations, the electron-withdrawing effect of the PhCr(CO)₃ moiety, weakened by the back-donation effect, was estimated as σ0.45 on the scale of Hammett substituent constants.     

Isotopic pattern and accurate mass determination in urine drug screening by liquid chromatography/time-of-flight mass spectrometry

An efficient method was developed for toxicological drug screening in urine by liquid chromatography coupled with electrospray ionization time-of-flight mass spectrometry. The method relies on a large target database of exact monoisotopic masses representing the elemental formulae of reference drugs and their metabolites. Mass spectral identification is based on matching measured accurate mass and isotopic pattern (SigmaFit) of a sample component with those in the database. Data post-processing software was developed for automated reporting of findings in an easily interpretable form. The mean and median of SigmaFit for true-positive findings were 0.0066 and 0.0051, respectively. The mean and median of mass error absolute values for true-positive findings were 2.51 and 2.17 ppm, respectively, corresponding to 0.65 and 0.60 mTh. For routine screening practice, a SigmaFit tolerance of 0.03 and a mass tolerance of 10 ppm were chosen. Ion abundance differences from urine extracts did not affect the accuracy of the automatically acquired SigmaFit or mass values. The results show that isotopic pattern matching by SigmaFit is a powerful means of identification in addition to accurate mass measurement.     

Multiobjective optimization of an ultrasonic transducer using NIMBUS

The optimal design of an ultrasonic transducer is a multiobjective optimization problem since the final outcome needs to satisfy several conflicting criteria. Simulation tools are often used to avoid expensive and time-consuming experiments, but even simulations may be inefficient and lead to inadequate results if they are based only on trial and error. In this work, the interactive multiobjective optimization method NIMBUS is applied in designing a high-power ultrasonic transducer. The performance of the transducer is simulated with a finite element model, and three design goals are formulated as objective functions to be minimized. To find an appropriate compromise solution, additional preference information is needed from a decision maker, who in our case is an expert in transducer design. A realistic design problem is formulated, and an interactive solution process is described. Our findings demonstrate that interactive multiobjective optimization methods, combined with numerical simulation models, can efficiently help in finding new solution approaches and possibilities as well as new understanding of real-life problems as entirenesses. In this case, the decision maker found a solution that was better with respect to all three objectives than the conventional unoptimized design.     

ERKALE—A flexible program package for X‐ray properties of atoms and molecules

ERKALE is a novel software program for computing X‐ray properties, such as ground‐state electron momentum densities, Compton profiles, and core and valence electron excitation spectra of atoms and molecules. The program operates at Hartree–Fock or density‐functional level of theory and supports Gaussian basis sets of arbitrary angular momentum and a wide variety of exchange‐correlation functionals. ERKALE includes modern convergence accelerators such as Broyden and ADIIS and it is suitable for general use, as calculations with thousands of basis functions can routinely be performed on desktop computers. Furthermore, ERKALE is written in an object oriented manner, making the code easy to understand and to extend to new properties while being ideal also for teaching purposes. © 2012 Wiley Periodicals, Inc.