Consistent empirical physical formula construction for recoil energy distribution in HPGe detectors by using artificial neural networks

The gamma-ray tracking technique is a highly efficient detection method in experimental nuclear structure physics. On the basis of this method, two gamma-ray tracking arrays, AGATA in Europe and GRETA in the USA, are currently being tested. The interactions of neutrons in these detectors lead to an unwanted background in the gamma-ray spectra. Thus, the interaction points of neutrons in these detectors have to be determined in the gamma-ray tracking process in order to improve photo-peak efficiencies and peak-to-total ratios of the gamma-ray peaks. In this paper, the recoil energy distributions of germanium nuclei due to inelastic scatterings of 1–5 MeV neutrons were first obtained by simulation experiments. Secondly, as a novel approach, for these highly nonlinear detector responses of recoiling germanium nuclei, consistent empirical physical formulas (EPFs) were constructed by appropriate feedforward neural networks (LFNNs). The LFNN-EPFs are of explicit mathematical functional form. Therefore, the LFNN-EPFs can be used to derive further physical functions which could be potentially relevant for the determination of neutron interactions in gamma-ray tracking process.     

LC-DAD-ESI-MS/MS-based phenolic profiling of St John’s Wort Teas and their antioxidant activity: Eliciting infusion induced changes

Infusion-induced changes in the phenolics, antioxidant and colour propeties of St John’s wort (genus, Hypericum; specie, Hypericum perforatum L.) teas were studied for the first time. SJW teas prepared as three different infusions and coded as three (3?min), six (6?min) and twelve minutes (12?min). Investigation of phenolic compounds were performed by LC-DAD-ESI-MS/MS. A total of 18 phenolics including six chlorogenic acids, three phenolic acids, seven flavonoids and two naphtodianthrones were detected. It is worth noting that the phenolic profiles of St John’s wort teas were similar. However, the quantities of phenolic compounds individually and totally changed significantly for different infusion times. The highest total concentration was detected in 12?min (60.03?mg/L), followed by 6?min (54.81?mg/L) and 3?min (33.07?mg/L). The main difference for different infusion times was the hyperoside found as the most abundant phenolic only in 3?min samples. However, for 6?min and 12?minin infusions, chlorogenic acid was the most dominant phenolic compound. Similar to phenolics, antioxidant capacity of tea infusions showed an increasing trend with the extension of infusion time.     

Coumarin Based Highly Selective “off-on-off” Type Novel Fluorescent Sensor for Cu<Superscript>2+</Superscript> and S<Superscript>2−</Superscript> in Aqueous Solution

Solvent free synthesis of 6,7-dihydroxy-3-(3-chlorophenyl) coumarin (CFHC) was designed and obtained by the interaction of 2-(2,4,5-trimethoxyphenyl)-1-(3-chlorophenyl)acrylonitrile with pyridinium hydrochloride in the presence of silica gel by using microwave irradiation. The characterization of CFHC was confirmed by FT-IR, ¹H, ¹³C, ¹³C–APT and 2D HETCOR spectroscopy methods. The optical behavior of CFHC towards metal ions was investigated by UV-visible and fluorescence spectroscopy. CFHC showed “on–off” type fluorescence response towards Cu²⁺ with high selectivity in aqueous solution (CH₃CN/H₂O, 9/1, v/v). Once binding with Cu²⁺, CFHC-Cu²⁺ complex also displayed high selectivity for sulfide, resulting in “off–on” type sensing of sulfide anion.

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Graphical abstract Visual fluorescence changes upon addition of various metal ions (5.0 eq.) to CFHC in CH₃CN/H₂O (90:10, v/v) under UV excitation (365 nm)

     

Computation of thermal fracture parameters for orthotropic functionally graded materials using Jk-integral

This article introduces a computational method based on the J_k-integral for mixed-mode fracture analysis of orthotropic functionally graded materials (FGMs) that are subjected to thermal stresses. The generalized definition of the J_k-integral is recast into a domain independent form composed of line and area integrals by utilizing the constitutive relations of plane orthotropic thermoelasticity. Implementation of the domain independent J_k-integral is realized through a numerical procedure developed by means of the finite element method. The outlined computational approach enables the evaluation of the modes I and II stress intensity factors, the energy release rate, and the T-stress. The developed technique is validated numerically by considering two different problems, the first of which is the problem of an embedded crack in an orthotropic FGM layer subjected to steady-state thermal stresses; and the second one is that of periodic cracks under transient thermal loading. Comparisons of the mixed-mode stress intensity factors evaluated by the J_k-integral based method to those calculated through the displacement correlation technique (DCT) and to those available in the literature point out that, the proposed form of the J_k-integral possesses the required domain independence and leads to numerical results of high accuracy. Further results are presented to illustrate the influences of the geometric and material constants on the thermal fracture parameters.     

Linear stability analysis in compressible, flat-plate boundary-layers

The stability problem of two-dimensional compressible flat-plate boundary layers is handled using the linear stability theory. The stability equations obtained from three-dimensional compressible Navier–Stokes equations are solved simultaneously with two-dimensional mean flow equations, using an efficient shoot-search technique for adiabatic wall condition. In the analysis, a wide range of Mach numbers extending well into the hypersonic range are considered for the mean flow, whereas both two- and three-dimensional disturbances are taken into account for the perturbation flow. All fluid properties, including the Prandtl number, are taken as temperature-dependent. The results of the analysis ascertain the presence of the second mode of instability (Mack mode), in addition to the first mode related to the Tollmien–Schlichting mode present in incompressible flows. The effect of reference temperature on stability characteristics is also studied. The results of the analysis reveal that the stability characteristics remain almost unchanged for the most unstable wave direction for Mach numbers above 4.0. The obtained results are compared with existing numerical and experimental data in the literature, yielding encouraging agreement both qualitatively and quantitatively.      

Analysis of Biogenic Amines Using Immunoassays,HPLC, and a Newly Developed IC-MS/MS Technique in Fish Products—A Comparative Study

In this study, comparative analyses were carried out with ion chromatography mass-spectrometry (IC-MS/MS) which has no derivatization step, high-performance liquid chromatography (HPLC) technique, as well as two quantitative and two semi-quantitative immunoassays. The results demonstrated that HPLC and quantitative immunoassay methods were well-correlated with IC-MS/MS in determining histamine in various types of fish products. The best correlation was observed with the HistaSure ELISA Fast Track kit (R² = 0.9903). More than half of the values (68%) obtained by two methods were also statistically similar. The results of semi-quantitative test kits also supported histamine values estimated by quantitative methods, with some exceptions. The best results were found for HistaSure Lateral Flow in supporting the quantitative techniques. Therefore, these methods are found suitable for monitoring histamine in fish products in terms of food safety. Good correlations were also observed HPLC and IC-MS/MS in determining cadaverine, putrescine, and tyramine with the highest value observed for tyramine as R² = 0.9785. However, no correlation was observed for other biogenic amines, and the majority of the results were significantly different from each other for these amines (p < 0.05). The differences may be caused by the drawbacks reported previously for HPLC. However, further studies are required to confirm the possible effects. This study provides a comparative evaluation of several methods in terms of their suitability in determining biogenic amines in fish products for both monitoring and regulatory purposes.     

Anticholinesterase activity screening of some novel dithiocarbamate derivatives including piperidine and piperazine moieties

The present study was undertaken to synthesize some novel lipophilic piperazine and piperidinedithiocarbamates and investigate their inhibitory potencies against cholinesterase enzymes. In the synthetic studies, 44 new compounds were isolated. The structures of the synthesized compounds were confirmed by spectroscopic analyses. Enzymatic studies were carried out using modified Ellman's assay against Acetylcholinesterase (AChE) and Butrylcholinesterase (BChE) enzymes, and it was observed that some of the compounds selectively inhibit AChE. Theoretical ADME predictions were calculated for selected compounds in the series. Enzyme kinetics and molecular docking studies were performed for the most active compound C41 and nature of inhibition and interactions between enzyme and ligand were explained.     

Bis(pyridine‐2,6‐dimethanol‐N,O,O′)cobalt(II) and ‐copper(II) disacchar­inate dihydrate: three‐dimensional structures with extensive hydrogen bonds and aromatic π–π‐stacking interactions

Bis­(pyridine‐2,6‐di­methanol‐N,O,O′)­cobalt(II) disaccharinate dihydrate, [Co(C₇H₉NO₂)₂](C₇H₄NO₃S)₂·2H₂O, (I), and bis­(pyridine‐2,6‐di­methanol‐N,O,O′)copper(II) disaccharinate dihydrate, [Cu(C₇H₉NO₂)₂](C₇H₄NO₃S)₂·2H₂O, (II), collectively [M(dmpy)₂](sac)₂·2H₂O (where M is Co^II or Cu^II, sac is the saccharinate anion and dmpy is pyridine‐2,6‐di­methanol), are isostructural. The [M(dmpy)₂]²⁺ cations exhibit distorted octahedral geometry in which the two neutral dmpy species act as tripodal N,O,O′‐tridentate ligands. The crystal packing is determined by hydrogen bonding, as well as by weak pyridine–saccharinate π–π‐stacking interactions.     

Hexa-BODIPY Linked-Triazole Based on a Cyclotriphosphazene Core as a Highly Selective and Sensitive Fluorescent Sensor for Fe<Superscript>2+</Superscript> Ions

A new type of fluorescent chemosensor based on tethered hexa-borondipyrromethene cyclotriphosphazene platform (HBTC) linked via triazole groups was designed and synthesized. Its sensing behavior toward metal ions was investigated by ultraviolet-visible and fluorescence spectroscopies. Addition of a Fe²⁺ ion to a tetrahydrofuran solution of HBTC gave a visual color change as well as a significantly quenched fluorescence emission, while other tested 19 metal ions induced no color or spectral changes. This compound was found to be highly selective and sensitive for Fe²⁺ with a low limit of detection (2.03 μM) which is, to the best of our knowledge, the superior than the previously studied chemosensors for Fe²⁺.

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Graphical Abstract ?