Visualizations for assessing convergence and mixing of Markov chain Monte Carlo simulations

Bayesian inference often requires approximating the posterior distribution by Markov chain Monte Carlo sampling. The samples come from the true distribution only after the simulation has converged, which makes detecting convergence a central problem. Commonly, several simulation chains are started from different points, and their overlap is used as a measure of convergence. Convergence measures cannot tell the analyst the cause of convergence problems; it is suggested that complementing them with proper visualization will help. A novel connection is pointed out: linear discriminant analysis (LDA) minimizes the overlap of the simulation chains measured by a common multivariate convergence measure. LDA is thus justified for visualizing convergence. However, LDA makes restrictive assumptions about the chains, which can be relaxed by a recent extension called discriminative component analysis (DCA). Lastly, methods are introduced for unidentifiable models and model families with variable number of parameters, where straightforward visualization in the parameter space is not feasible.     

Printable and flexible macroporous organosilica film with high protein adsorption capacity

An approach for creating a flexible and macroporous silsesquioxane film using phase separation method is described. The porous film was prepared by a simple coating method where sol-gel solution containing polyacrylic acid (PAA) and 1,6-bis(trimethoxysilyl)hexane in water was applied on boehmite silica coated polymethylmethacrylate (PMMA) film. After drying, the water soluble PAA template was removed by washing the film with water revealing the porous film. With certain ratios of PAA and water, fully co-continuous pore system with open surface was obtained. Porous films with 3-4 μm thickness were found to be highly flexible. The biocompatibility of the porous film was tested by immobilizing a high affinity biotin-binding chimeric avidin (ChiAVD(I117Y)) into the porous matrix The porous film was found to adsorb higher amounts of functional chimeric avidin compared to the pure PMMA film or a boehmite silica coated PMMA film.     

Nanocrystalline WC-Co HVAF Coatings by Utilizing Novel Powder Manufacturing Route Using Water-Soluble Raw Materials

In this study, nanostructured WC-Co coatings were produced using experimental nanocrystalline WC-12Co and WC-24Co powders produced by a novel chemical synthesis route. Test coatings were produced using HVAF spraying keeping the temperature as low as possible during the deposition in order to avoid decomposition of the nanocarbides. In experimental powders, two different Co incorporation methods were used: a conventional way in which cobalt was incorporated as a metallic Co powder and a chemical synthesis way in which cobalt acetate was used as a cobalt source. When using cobalt acetate, it decomposes to metallic cobalt during the process. Experimental powders in which cobalt acetate has been used as cobalt source resulted poor deposition efficiency. With warmer parameters, powders resulted better DE, but significant WC decarburization and the dissolution into the matrix phase occurred. Powders in which Co has been introduced as Co powder showed enhanced DE enabling spraying with decreased temperature and higher particle velocity, resulting in coatings with less WC decomposition. Especially, an experimental powder in which Co has been incorporated both as Co powder and as Co-Ac results very fine nanocarbide structure with significantly less WC decomposition having a hardness value of 1201 HV0.3, even with 24% Co.     

The effect of low-intensity pulsed ultrasound on bone healing in SR-PLLA rod fixed experimental distal femur osteotomy in rat

The effects of low-intensity pulsed ultrasound (30 mW/cm²) were investigated in experimental cancellous bone fracture healing in bioabsorbable self-reinforced poly-l-lactide (SR-PLLA) rod fixed distal femur osteotomy in rats. A transverse transcondylar osteotomy was fixed with one SR-PLLA rod in 32 male Wistar rats of the age of 20 weeks. Half of the rats had a daily 20-min ultrasound exposure for three weeks. The follow-up times were three, six, and 12 weeks. Radiographical, histological, microradiographical, oxytetracycline labeling, and histomorphometrical analyses were performed. No foreign-body reactions were noted. The biocompatibility of SR-PLLA and ultrasound was found to be good. In the radiological and histological assessments there was a slight tendency for enhanced healing in the ultrasound group at three weeks, but at six and 12 weeks no differences were observed. The histomorphometrical and oxytetracycline labeling analyses showed that ultrasound exposure had no significant effects on bone healing. The present study shows that there were no obvious findings to support the hypothesis that low-intensity pulsed ultrasound enhances bone healing in self-reinforced poly-l-lactide (SR-PLLA) rod fixed experimental metaphyseal distal femur osteotomy in rats. The observed good biocompatibility provides a safe starting-point for clinical trials on bioabsorbable fixation combined with low-intensity ultrasound.     

Development of Sesamol Carbamate-L-Phenylalanine Prodrug Targeting L-Type Amino Acid Transporter1 (LAT1) as a Potential Antiproliferative Agent against Melanoma

Sesamol is a compound reported to have anti-melanogenesis and anti-melanoma actions. Sesamol, however, has low intracellular drug concentration and fast excretion, which can limit its benefits in the clinic. To overcome this drawback and increase intracellular delivery of sesamol into the target melanoma, research has focused on L-type amino acid transporter 1 (LAT1)-mediated prodrug delivery into melanoma cells. The sesamol prodrug was designed by conjugating sesamol with L-phenylalanine at the para position with a carbamate bond. LAT1 targeting was evaluated vis-à-vis a competitive [¹⁴C]-leucine uptake inhibition. The sesamol prodrug has a higher [¹⁴C]-leucine uptake inhibition than sesamol in human LAT1-transfected HEK293 cells. Moreover, the sesamol prodrug was taken up by LAT1-mediated transport into SK-MEL-2 cells more effectively than sesamol. The sesamol prodrug underwent complete hydrolysis, releasing the active sesamol at 72 h, which significantly exerted its cytotoxicity (IC₅₀ of 29.3 µM) against SK-MEL-cells more than sesamol alone. Taken together, the strategy for LAT1-mediated prodrug delivery has utility for the selective uptake of sesamol, thereby increasing its intracellular concentration and antiproliferation activity, targeting melanoma SK-MEL-2 cells that overexpress the LAT1 protein. The sesamol prodrug thus warrants further evaluation in an in vivo model.     

Comparative sorption and desorption of benzo[a]pyrene and 3,4,3',4'-tetrachlorobiphenyl in natural lake water containing dissolved organic matter

The sorption and desorption of two model compounds, benzo[a]pyrene (BaP) and 3,4,3',4'-tetrachlorobiphenyl (TCBP), were studied in natural lake water with high dissolved organic matter (DOM) content using the equilibrium dialysis and Tenax extraction methods. The sorption of TCBP was lower and reached steady value more slowly than did BaP. Tenax extraction revealed at least two differently desorbing fractions for both model compounds, which also supported the conclusion that DOM-HOC associations may involve several mechanisms. The rapidly desorbing fraction may be attributed to freely dissolved and loosely sorbed compound, whereas the more strongly sorbed fraction may indicate the presence of specific binding sites. The data indicated that the association between hydrophobic organic contaminants (HOC) and DOM is not simply absorption that is solely driven by the lipophilicity of the sorbates. Although contact time had a rather negligible effect on the sorption of BaP, the proportion of desorption resistant fraction increased with time, whereas the desorption of TCBP was less affected by contact time. Steric factors may be the cause of the lower sorption and smaller desorption resistant fraction of TCBP. The results indicate potential differences in the behavior of PAHs and PCBs in the aquatic environment.     

A 2 GHz Phase-Locked Loop Frequency Synthesizer with On-Chip VCO

This paper discusses the implementation of the building blocks for a 2 GHz phase-locked loop frequency synthesizer in a standard 0.5 m BiCMOS process. These blocks include a low-power optimized dual modulus prescaler which is able to operate with input frequencies up to 2.7 GHz, a phase detector with extremely constant gain throughout the input phase difference range, a chargepump with a rail-to-rail output, and an on-chip voltage-controlled oscillator.     

On the Correlation of Effective Terahertz Refractive Index and Average Surface Roughness of Pharmaceutical Tablets

In this paper, we have studied terahertz (THz) pulse time delay of porous pharmaceutical microcrystalline compacts and also pharmaceutical tablets that contain indomethacin (painkiller) as an active pharmaceutical ingredient (API) and microcrystalline cellulose as the matrix of the tablet. The porosity of a pharmaceutical tablet is important because it affects the release of drug substance. In addition, surface roughness of the tablet has much importance regarding dissolution of the tablet and hence the rate of drug release. Here, we show, using a training set of tablets containing API and with a priori known tablet’s quality parameters, that the effective refractive index (obtained from THz time delay data) of such porous tablets correlates with the average surface roughness of a tablet. Hence, THz pulse time delay measurement in the transmission mode provides information on both porosity and the average surface roughness of a compact. This is demonstrated for two different sets of pharmaceutical tablets having different porosity and average surface roughness values.     

Influence of substrate temperature on CeF3 thin films prepared by thermal evaporation

We have investigated the effect of substrate temperature on the structural, compositional and electrical properties of cerium fluoride thin films prepared by thermal evaporation method. The structure of cerium fluoride is hexagonal and the growth orientation changes with increase in substrate temperature. The substrate temperature favors the growth of vertical nanorods on the surface of the thin films. The compositional analysis confirms the formation of cerium oxyfluoride, leading to free fluoride ions. Electrical conductivity increases with increasing substrate temperature.