Evaluation of 133Xe for x-ray fluorescence analysis of cadmium in vivo: a Monte Carlo study

A Monte Carlo model has been developed to support the design of a 180° geometry x-ray fluorescence system for the measurement of cadmium concentration in deep body organs such as the kidney. ¹³³Xe was investigated as the excitation photon source. A total number of 15×10⁶ simulated incident photons were used. Monte Carlo simulations were performed using the EGS4 Monte Carlo code system. The results showed that for distances between the skin and the kidney surface of 30–60 mm, respectively, cadmium concentrations of 15–60 μg/g kidney tissue could easily be detected. The mean skin and kidney doses during such measurements were estimated to be between 8 and 0.9 mGy, respectively. Received: 1 June 1999 / Accepted: 10 February 2000     

Comparison of different methods for protein determination inAspergillus niger mycelium

Summary Protein contents were determined in submerged as well as in surface-grown citric acid producingAspergillus niger mycelia. Various methods (Kjeldahl, Biuret, Lowry and Coomassie Blue) for protein determination were compared. The Biuret method seemed to be more suitable than the others for true protein determination in mycelia. The Lowry method gave lower results in all cases. The Coomassie Blue method did not prove suitable for the material used.     

An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors

New research and development efforts using computational chemistry in studying an assessment of the validity of different quantum chemical methods to describe the molecular and electronic structures of some corrosion inhibitors were introduced. The standard and the highly accurate CCSD method with 6-311++G(d,p), ab initio calculations using the HF/6-31G++(d,p) and MP2 with 6-311G(d,p), 6-31++G(d,p), and 6-311++G(2df,p) methods as well as DFT method at the B3LYP, BP86, B3LYP*, M06L, and M062x/6-31G++(d,p) basis set level were performed on some triazole derivatives and sulfur containing compounds used as corrosion inhibitors. Quantum chemical parameters, such as the energy of the highest occupied molecular orbital energy (E_HOMO), the energy of the lowest unoccupied molecular orbital energy (E_LUMO), energy gap (ΔE), dipole moment (μ), sum of total negative charges (TNC), chemical potential (Pi), electronegativity (χ), hardness (η), softness (σ), local softness (s), Fukui functions (f ⁺,f ^?), electrophilicity (ω), the total energy change (?E_T) and the solvation energy (S.E), were calculated. Furthermore, the accuracy and the applicability of these methods were estimated relative to the highest accuracy and standard CCSD with 6-311++G(d,p) method. Good correlations between the quantum chemical parameters and the corresponding inhibition efficiency (IE%) were found.     

Tests for profile analysis of paired curves based on friedman ranking methods

Two nonparametric tests are proposed for the comparison of a paired sample of response curves with T congruent time points. The first procedure rank transforms each curve and tests the homogeneity of the resulting pair of averaged rank vectors. The second procedure rank transforms each pair of curves and tests the homogeneity of the related pair of averaged rank vectors. The first test detects only pure interactions; the second test checks if any difference exists between the rank curves. Both tests are presented in finite and asymptotic as well as in combined (by T singular tests) and multivariate form.     

Tidal volume single breath washout of two tracer gases--a practical and promising lung function test

Background

Small airway disease frequently occurs in chronic lung diseases and may cause ventilation inhomogeneity (VI), which can be assessed by washout tests of inert tracer gas. Using two tracer gases with unequal molar mass (MM) and diffusivity increases specificity for VI in different lung zones. Currently washout tests are underutilised due to the time and effort required for measurements. The aim of this study was to develop and validate a simple technique for a new tidal single breath washout test (SBW) of sulfur hexafluoride (SF₆) and helium (He) using an ultrasonic flowmeter (USFM).

Methods

The tracer gas mixture contained 5% SF₆ and 26.3% He, had similar total MM as air, and was applied for a single tidal breath in 13 healthy adults. The USFM measured MM, which was then plotted against expired volume. USFM and mass spectrometer signals were compared in six subjects performing three SBW. Repeatability and reproducibility of SBW, i.e., area under the MM curve (AUC), were determined in seven subjects performing three SBW 24 hours apart.

Results

USFM reliably measured MM during all SBW tests (n = 60). MM from USFM reflected SF₆ and He washout patterns measured by mass spectrometer. USFM signals were highly associated with mass spectrometer signals, e.g., for MM, linear regression r-squared was 0.98. Intra-subject coefficient of variation of AUC was 6.8%, and coefficient of repeatability was 11.8%.

Conclusion

The USFM accurately measured relative changes in SF₆ and He washout. SBW tests were repeatable and reproducible in healthy adults. We have developed a fast, reliable, and straightforward USFM based SBW method, which provides valid information on SF₆ and He washout patterns during tidal breathing.     

Association of different prediction methods for determination of the efficiency and selectivity on neuron-based sensors

A technique has been developed to determine the efficiency and the selectivity of a single neuron-based sensor in identifying the nature of the chemical agents in an unknown sample. This has been achieved by exploiting the unique electrical identifiers, also known as "signature patterns", generated by the neuronal cell membrane. These were generated based on the variations to the extracellular electrical activity, due to the effect of a broad range of chemical agents. We demonstrate the prediction capability of the sensor in identifying the nature of an unknown test sample from a combination of three chemical agents, namely, ethanol, pyrethroid, and hydrogen peroxide. This was achieved through a two-step process. The first step was experimentally achieved by in situ recording of the changes to the extracellular electrical activity from the sensing sites or the array of microelectrodes that form the platform for patterning neurons. Simultaneous optical characterization of the cell array during the sensing process was performed to identify the associated physiological changes. The second step was mathematical and was based on developing a library of signature patterns for a set of concentrations of the various combinations of the three chemical agents. Two variants of the nearest neighbor algorithm scheme - (a) partial distance search method, and (b) search tree method, were implemented for the accurate detection of all the components with varying concentrations in the test samples of unknown nature. This technique exhibits reliability in identification up to parts-per-billion (ppb) sensitivity. The capability of standardization of this technique for potential commercial applications is also discussed.     

Reconciliation of different simulation methods in the determination of the equilibrium branch for adsorption in pores

The recently proposed mid-density scheme [Liu Z, Herrera L, Nguyen VT, Do DD, Nicholson D. A Monte Carlo scheme based on mid-density in a hysteresis loop to determine equilibrium phase transition. Mol Simul. 2011; 37(11):932–939, Liu Z, Do DD, Nicholson D. A thermodynamic study of the mid-density scheme to determine the equilibrium phase transition in cylindrical pores. Mol Simul. 2012; 38(3):189–199] is tested against a method 2V-NVT (similar to the well-established gauge cell method) and the canonical ensemble (CE) method, using argon adsorption at 87 K in graphitic slit pores of infinite and finite length. In infinitely long pores, the equilibrium transition is vertical that is expected for an infinite system to have a first-order transition and this vertical transition was found to lie at the middle of the hysteresis loop and satisfies the well-known Maxwell rule of equal area. For pores of finite length, the equilibrium transitions are steep and are close to, but not exactly identical to, the desorption branch. This lends support to the conventional view that the desorption branch is nearest to equilibrium, although both adsorption and desorption branches are strictly speaking metastable; a view proposed originally by Everett [Everett DH. Capillary condensation and adsorption hysteresis. Berichte Der Bunsen-Gesellschaft [Phys Chem Chem Phys]. 1975; 79(9):732–734]. As a consequence, the Maxwell rule of equal area does not apply to finite systems. As the widely accepted CE and gauge cell methods do not falsify the mid-density scheme, this study lends strong support to the validity of this technique for the study of equilibria.