A near IR di-styryl BODIPY-based ratiometric fluorescent chemosensor for Hg(II)

A novel BODIPY-based near-IR emitting probe as a selective and sensitive fluorophore for Hg(II) is synthesized. This versatile BODIPY fluorophore is functionalized for long wavelength emission at the 3 and 5 positions via a condensation reaction in which two dithiodioxomonoaza-based crown-containing phenyl units are conjugated to the BODIPY core as a chelating unit. This designed fluorophore, employing an ICT sensor can be used effectively to detect Hg(II) cations by way of a hypsochromic shift (∼90 nm) in both the absorption and emission spectra.     

Hamiltonian linear type centers of linear plus cubic homogeneous polynomial vector fields

We provide normal forms and the global phase portraits in the Poincaré disk for all the Hamiltonian linear type centers of linear plus cubic homogeneous planar polynomial vector fields.     

FRACTOP: A Geometric Partitioning Metaheuristic for Global Optimization

We propose a new metaheuristic, FRACTOP, for global optimization. FRACTOP is based on the geometric partitioning of the feasible region so that search metaheuristics such as Simulated Annealing (SA), or Genetic Algorithms (GA) which are activated in smaller subregions, have increased reliability in locating the global optimum. FRACTOP is able to incorporate any search heuristic devised for global optimization. The main contribution of FRACTOP is that it provides an intelligent guidance (through fuzzy measures) in locating the subregion containing the global optimum solution for the search heuristics imbedded in it. By executing the search in nonoverlapping subregions, FRACTOP eliminates the repetitive visits of the search heuristics to the same local area and furthermore, it becomes amenable for parallel processing. As FRACTOP conducts the search deeper into smaller subregions, many unpromising subregions are discarded from the feasible region. Thus, the initial feasible region gains a fractal structure with many space gaps which economizes on computation time. Computational experiments with FRACTOP indicate that the metaheuristic improves significantly the results obtained by random search (RS), SA and GA.     

Lower bounds on the cardinality of the maximum matchings of planar graphs

Lower bounds on the cardinality of the maximum matchings of planar graphs, with a constraint on the minimum degree, are established in terms of a linear polynomial of the number of vertices. The bounds depend upon the minimum degree and the connectivity of graphs. Some examples are given which show that all the lower bounds are best possible in the sense that neither the coefficients nor the constant terms can be improved.     

Duplex strand formation using alternating copolymers

The regular arrangement of complementary diaminopyridine-thymine (DAP-THY) on alternating copolymers permits cooperative binding events and the effective formation of well-controlled micrometre-scale aggregates.     

Pediatric abdominal masses: diagnostic accuracy of diffusion weighted MRI

Purpose

To retrospectively identify apparent diffusion coefficient (ADC) values of pediatric abdominal mass lesions, to determine whether measured ADC of the lesions and signal intensity on diffusion-weighted (DW) images allow discrimination between benign and malignant mass lesions.

Materials and Methods

Approval for this retrospective study was obtained from the institutional review board. Children with abdominal mass lesions, who were examined by DW magnetic resonance imaging (MRI) were included in this study. DW MR images were obtained in the axial plane by using a non breath-hold single-shot spin-echo sequence on a 1.5-T MR scanner. ADCs were calculated for each lesion. ADC values were compared with Mann–Whitney U test. Receiver operating characteristic curve analysis was performed to determine cut-off values for ADC. The results of visual assessment on b800 images and ADC map images were compared with chi-square test.

Results

Thirty-one abdominal mass lesions (16 benign, 15 malignant) in 26 patients (15 girls, 11 boys, ranging from 2 days to 17 years with 6.9 years mean) underwent MRI. Benign lesions had significantly higher ADC values than malignant ones (P<.001). The mean ADCs of malignant lesions were 0.84±1.7×10⁻³ mm²/s, while the mean ADCs of the benign ones were 2.28±1.00×10⁻³ mm²/s. With respect to cutoff values of ADC: 1.11×10⁻³ mm²/s, sensitivity and negative predictive values were 100%, specificity was 78.6% and positive predictive value was 83.3%. For b800 and ADC map images, there were statistically significant differences on visual assessment. All malignant lesions had variable degrees of high signal intensity whereas eight of the 16 benign ones had low signal intensities on b800 images (P<.001). On ADC map images, all malignant lesions were hypointense and most of the benign ones (n=11, 68.7%) were hyperintense (P<.001).

Conclusion

DW imaging can be used for reliable discrimination of benign and malignant pediatric abdominal mass lesions based on considerable differences in the ADC values and signal intensity changes.     

Boronic Acids as Bioorthogonal Probes for Site‐Selective Labeling of Proteins

Over the past two decades, bioorthogonal chemistry has become a preferred tool to achieve site‐selective modifications of proteins. However, there are only a handful of commonly applied bioorthogonal reactions and they display some limitations, such as slow rates, use of unstable or cytotoxic reagents, and side reactions. Hence, there is significant interest in expanding the bioorthogonal chemistry toolbox. In this regard, boronic acids have recently been introduced in bioorthogonal chemistry and are exploited in three different strategies: 1) boronic ester formation between a boronic acid and a 1,2‐cis diol; 2) iminoboronate formation between 2‐acetyl/formyl‐arylboronic acids and hydrazine/hydroxylamine/semicarbazide derivatives; 3) use of boronic acids as transient groups in a Suzuki–Miyaura cross‐coupling or other reactions that leave the boronyl group off the conjugation product. In this Review, we summarize progress made in the use of boronic acids in bioorthogonal chemistry to enable site‐selective labeling of proteins and compare these methods with the most commonly utilized bioorthogonal reactions.     

Performance evaluation of IDW,Kriging and multiquadric interpolation methods in producing noise mapping: A case study at the city of Isparta,Turkey

In order to produce an accurate noise map of a city or a region, it is necessary to make noise measurements at certain locations and these measurements must be modeled with the most suitable mathematical algorithm. A homogeneous and representative distribution of the noise measurement points is the first key factor in the production of sound noise maps. The second key element is the calculation of the noise values of gridding points based on noise measurement points according to the selected mathematical calculation method and the generation of maps according to these gridding points. In this study, a noise map of the Isparta city center and its periphery was produced using inverse distance weighted (IDW), Kriging and multiquadric interpolation methods with different parameters and four grid resolution. Then, the influence of parameter selection for each method was investigated in themself by taking into account grid resolution, namely 10 ∗ 10 m, 50 ∗ 50 m, 100 ∗ 100 m and 200 ∗ 200 m, and the performance of three method with 50 ∗ 50 m grid resolution were compared with each other. In addition, the noise mapping of the city of Isparta were produced by Kriging method with respect to maximum, average and minimum noise data and they were evaluated by considering the national environmental noise thresholds.     

A nonnormal look at polychoric correlations: modeling the change in correlations before and after discretization

Two algorithms for establishing a connection between correlations before and after ordinalization under a wide spectrum of nonnormal underlying bivariate distributions are developed by extending the iteratively found normal-based results via the power polynomials. These algorithms are designed to compute the polychoric correlation when the ordinal correlation is specified, and vice versa, along with the distributional properties of latent, continuous variables that are subsequently ordinalized through thresholds dictated by the marginal proportions. The method has broad applicability in the simulation and random number generation world where modeling the relationships between these correlation types is of interest.     

Theoretical study of thermal rearrangements of 1-hexen-5-yne, 1,2,5-hexatriene, and 2-methylenebicyclo[2.1.0]pentane

In this research, a comprehensive theoretical investigation of the thermal rearrangements of 1-hexen-5-yne, 1,2,5-hexatriene, and 2-methylenebicyclo[2.1.0]pentane is carried out employing density functional theory (DFT) and high level ab initio methods, such as the complete active space self-consistent field (CASSCF), multireference second-order M?ller-Plesset perturbation theory (MRMP2), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)]. The potential energy surface (PES) for the relevant system is explored to provide a theoretical account of pyrolysis experiments by Huntsman, Baldwin, and Roth on the target system. The rate constants and product distributions are calculated using theoretical kinetic modelings. The rate constant for each isomerization reaction is computed using the transition state theory (TST). The simultaneous first-order ordinary-differential equations are solved numerically for the relevant system to obtain time-dependent concentrations, hence the product distributions at a given temperature. Our computed energy values (reaction energies and activation parameters) are in agreement with Roth's experiments and the product distributions of Huntsman's experiments at 340 and 385 °C with various reaction times, while simulated product fractions are in qualitative accordance with Baldwin's experiment.