Kohonen classification applying ‘missing variables’ criterion to evaluate the p‐boronophenylalanine human‐body‐concentration decreasing profile of boron neutron capture therapy patients

The irradiation dose in tumor and healthy tissue of a boron neutron capture therapy (BNCT) patient depends on the boron concentration in blood. In most treatments, this concentration is experimentally determined before and after irradiation but not while irradiation is being carried out because it is troublesome to take the blood samples when the patient remains isolated in the irradiation room. A few models are used to predict the boron profile during that period, which until now involves a biexponential decay. For the prediction of decay concentration profiles of the p‐boronophenylalanine (BPA) in the human body during BNCT treatment, a Kohonen‐based neural network method is suggested. The results of various (20 × 20 × 40 Kohonen network) models based on different trainings on the data set of 67 concentration sets (profiles) are described and discussed. The prediction ability and robustness of the modeling method were tested by the leave‐one‐out procedure. The results show that the method is very robust and mostly independent of small variations. It can yield predictions, root mean squared prediction error (RMSPE), with a maximum of 3.30 µg g⁻¹ for the present cases. In order to show the abilities and limitations of the method, the best and the few worst results are discussed in detail. It should be emphasized that one of the main advantages of this method is the automatic improvement in the prediction ability and robustness of the model by feeding it with an increasing number of data. Copyright © 2011 John Wiley & Sons, Ltd.     

On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes

The reliability of the AMBER force field is tested by comparing the total interaction energy and dispersion energy with the reference data obtained at the density functional theory–symmetry‐adapted perturbation treatment (DFT–SAPT)/aug‐cc‐pVDZ level. The comparison is made for 194 different geometries of noncovalent complexes (H‐bonded, stacked, mixed, and dispersion‐bound), at the equilibrium distances as well as at longer distances (up to a relative distance of two). The total interaction energies agree very well with the reference data and only the strength of H‐bonded complexes is slightly underestimated. In the case of dispersion energy, the overall agreement is even better, with the exception of the stacked aromatic systems, where the empirical dispersion energy is overestimated. The use of AMBER interaction energy and AMBER dispersion energy for different types of noncovalent complexes at equilibrium as well as at longer distances is thus justified, except for a few cases, such as the water molecule, where the dispersion energy is highly inaccurate.     

A simple metal-free synthesis of 2-substituted pyridine-4,5-dicarboxylates and their N-oxides

Herein a simple, metal-free synthesis of 2-alkyl-, 2-cycloalkyl-, 2-aryl-, and 2-heteroaryl-substituted pyridine 3,4-dicarboxylates and their N-oxides from the corresponding methyl ketones in good to excellent yield, demonstrated with 22 examples in each case, is described. The method complements the current coupling reactions of 2-heterocyclic organometallic reagents.     

A Note on the Individual Ergodic Theorem on Product MV Algebras

Classical ergodic theory was built on -algebras. The aim of this paper is toprove the individual ergodic theorem on more general structures—mon productMV algebras.     

On formation of thin SiO2/a-Si:H interface when biased oxidized semiconductor surface interacts with plasma or liquid solution

In this paper we present the results of research into a relation(s) between the bias voltage of an oxide/a-Si:H/c-Si sample during formation of very-thin and thin oxides and the resulting distribution of oxide/semiconductor interface states in the a-Si:H band gap. Two oxygen plasma sources were used for the first time in our laboratories for formation of oxide layers on a-Si:H: i) inductively coupled plasma in connection with its application at plasma anodic oxidation; ii) rf plasma as the source of positive oxygen ions for the plasma immersion ion implantation process. The oxide growth on a-Si:H during plasma anodization is also simply described theoretically. Properties of plasmatic structures are compared to ones treated by chemical oxidation that uses 68 wt% nitric acid aqueous solutions. We have confirmed that three parameters of the oxide growth process — kinetic energy of interacting particles, UV-VIS-NIR light emitted by plasma sources, and bias of the samples — determine the distribution of defect states at both the oxide/a-Si:H interface and the volume of the a-Si:H layer, respectively. Additionally, a bias of the sample applied during the oxide growth process has a similar impact on the distribution of defect states as it can be observed during the bias-annealing of similar MOS structure outside of the plasma reactor. Presented at 5-th International Conference Solid State Surfaces and Interfaces, November 19–24, 2006, Smolenice Castle, Slovakia