Application of pattern recognition to structure-activity problems: Use of minimal spanning tree

A graph-theoretical algorithm based on the minimal spanning tree (MST) is applied to structure—activity problems. The method is helpful in interpreting the results of cluster analysis, and becomes useful by combining with the mapping method that illustrates approximations of a multidimensional data structure. The antibacterial spectra of cephalosporins are analyzed by the MST approach and a linear mapping method. The main diameter obtained by MST gives the representative data set and clarifies the substituent effect on the antibacterial spectra. Relations between the central nervous system activity of benzodiazepine derivatives and their physicochemical parameters are also analyzed by MST and nonlinear mapping methods. These results for cephalosporins and benzodiazepines prove that MST is very useful in understanding the position of compounds in feature space and their activities.     

Azulenophanes V synthesis and physical properties of [2](5,7)azuleno[2]para- and metacyclophanes

The title compounds $\text{3}$ and $\text{4}$ were synthesized by the usual dithia[3.3]phane coupling and photodesulfurization route. Investigation of their physical properties established their molecular dimension and conformation. Transannular interaction disclosed by their electronic spectra was explained by MO calculations.     

Network images of drainage channels in sea spray icing by MR microscopy

An MR imaging system was developed to visualize brine drainage channels in sea spray icing. Brine pockets trapped in spray-ice matrices during ice growth are structural features of sea spray icing. Brine in the spray ice sample had drained out; therefore, using a suction pump, we filled the air gaps in the drainage channels with dodecane. In the experiments, 0.5-1.0 h was necessary to accumulate signals sufficient to obtain a 3-D micro-image; the image matrix comprised 128(3) voxels (each voxel was 200 microm per side). The MIP view showed that sea spray icing has a developed drainage-channel network structure.     

Studies of NO adsorption on Pt(110)-(1 x 2) and (1 x 1) surfaces using density functional theory

Adsorption of NO on Pt(110)-(1 x 2) and (1 x 1) surfaces has been investigated by density functional theory (DFT) method (periodic DMol(3)) with full geometry optimization and without symmetry restriction. Adsorption energies, structures, and N-O stretching vibrational frequencies of NO are studied by considering multiple possible adsorption sites and comparing with the experimental data. Adsorption is strongly dependent on both coverage and surface phase. The assignment of adsorption sites has been carried out with precise calculation of vibrational frequencies for NO on various sites. We clearly show the NO site switching on both of the surfaces as found in the experiments: at low coverages, bridge species is formed on the surface, and at high coverages, NO switches to atop sites.     

Polymer-supported bisBINOL ligands for the immobilization of multicomponent asymmetric catalysts

[reaction: see text] Polymer-supported bisBINOL ligands were successfully utilized for the immobilization of multicomponent asymmetric catalysts. The polymer-supported Al-Li-bis(binaphthoxide) (ALB) catalyst was more effective than the dendrimer-supported ALB in the Michael reaction of 2-cyclohexen-1-one with dibenzyl malonate affording the adduct in 91% yield with 96% ee. The polymer was also effective for the immobilization of a mu-oxodititanium complex that promoted carbonyl-ene reaction of ethyl glyoxalate with alpha-methyl styrene to provide the adduct with up to 98% ee.     

Initial-state parton shower kinematics for NLO event generators

We are developing a consistent method to combine tree-level event generators for hadron collision interactions with those including one additional QCD radiation from the initial-state partons, based on the limited leading-log (LLL) subtraction method, aiming at an application to NLO event generators. In this method, a boundary between non-radiative and radiative processes necessarily appears at the factorization scale (μ_F). The radiation effects are simulated using a parton shower (PS) in non-radiative processes. It is therefore crucial in our method to apply a PS which well reproduces the radiation activities evaluated from the matrix-element (ME) calculations for radiative processes. The PS activity depends on the applied kinematics model. In this paper we introduce two models for our simple initial-state leading-log PS: a model similar to the ’old’ PYTHIA-PS and a p_T-prefixed model motivated by ME calculations. PS simulations employing these models are tested using W-boson production at LHC as an example. Both simulations show a smooth matching to the LLL subtracted W+1 jet simulation in the p_T distribution of W bosons, and the summed p_T spectra are stable against a variation of μ_F, despite that the p_T-prefixed PS results in an apparently harder p_T spectrum.     

Spin-lattice relaxation times of bound water—Its determination and implications for tissue discrimination

Measurements were made of T1 of bound water (T1b) and bound water fraction () for gelatin solutions and human tissues (sera, brain tumor, cerebral white matter). Bound water fraction in each sample was measured by means of thermal analysis (differential scanning calorimetry: DSC). T1 values were measured by FONAR QED 80-. T1b values were calculated by an equation derived from the fast-exchange two-state model. In the study of gelatin solutions, the relationship between T1 and water content differed depending on the sort of solutions. This was considered to be due to differences in T1b values. In each biological tissue the values of T1b and had different distributions. These results indicate that values of T1b and for biological tissues may be altered in correspondence to the changes in pathophysiological states in those tissues.     

Metallocene bis(perfluoroalkanesulfonate)s as air-stable cationic Lewis acids

Zirconocene and titanocene bis(perfluorooctanesulfonate)s were synthesized. In contrast to the corresponding triflates and perchlorates, these compounds are air- and water-stable. They were proved to be ionic on the basis of conductivity measurements and X-ray analysis, allowing these complexes to be stored for months. The strong Lewis acidity of these cationic metallocene species, which was proved by ESR study, enabled catalytic glycosylation.     

Study of quantitative evaluation of liver volume and accumulation rate of radioactive agent with single photon emission computed tomography

The quantitative evaluation on measurement of liver volume and the hepatic accumulation rate of the radioactive agent were studied with respect to body constitution, background activity and splenic consumption rate, using single photon emission computed tomography (SPECT). The optical cut-off level for liver volume determination was proved to be reasonable as 35%. The background less than 5% had no influence to their clinical estimation with the error of less than 1.6%. The estimation of liver volume was mostly influenced by the splenic activity. When the splenic activity was increased two times of the hepatic activity, the liver volume was determined as 4.2% larger. Calculated counts by SPECT was well correlated with the hepatic activity. This study proved that SPECT was useful for the quantitative evaluation of the liver volume and the hepatic accumulation rate.