Angle-Resolved Intensity of In-Axis/Off-Axis Polarized Micro-Raman Spectroscopy for Monocrystalline Silicon

Monocrystalline silicon (c-Si) is still an important material related to microelectronics/optoelectronics. The nondestructive measurement of the c-Si material and its microstructure is commonly required in scientific research and industrial applications, for which Raman spectroscopy is an indispensable method. However, Raman measurements based on the specific fixed Raman geometry/polarization configuration are limited for the quantified analysis of c-Si performance, which makes it difficult to meet the high-end requirements of advanced silicon-based microelectronics and optoelectronics. Angle-resolved Raman measurements have become a new trend of experimental analysis in the field of materials, physics, mechanics, and optics. In this paper, the characteristics of the angle-resolved polarized Raman scattering of c-Si under the in-axis and off-axis configurations are systematically analyzed. A general theoretical model of the angle-resolved Raman intensity is established, which includes several alterable angle parameters, including the inclination angle, rotation angle of the sample, and polarization directions of the incident laser and scattered light. The diversification of the Raman intensity is given at different angles for various geometries and polarization configurations. The theoretical model is verified and calibrated by typical experiments. In addition, this work provides a reliable basis for the analysis of complex polarized Raman experiments on silicon-based structures.

Investigation on the Binding and Conformational Change of All-trans-Retinoic Acid with Peptidyl Prolyl cis/trans Isomerase Pin1 Using Spectroscopic and Computational Techniques

Binding and conformational change of all-trans-retinoic acid (ATRA) with peptidyl prolyl cis/trans isomerase Pin1 were investigated systematically by spectroscopic and computational techniques under experimentally optimized physiological conditions. The intrinsic fluorescence of Pin1 was quenched through a static quenching mechanism in the presence of ATRA with binding constants on the order of 105 mol/L. Thermodynamic parameters (ΔH = 15.76 kJ/mol and ΔS = 158.36 J/mol·K at 293 K) and computational results illustrated that the hydrophobic interactions played a significant role in the binding process of ATRA to Pin1, but electrostatic forces, weak van der Waals, and hydrogen bonds cannot be ignored. Circular dichroism, fluorescence spectra, and computational simulations revealed that ATRA interacted with residues Lys63 and Arg69 of Pin1 to affect its conformational changes. Molecular dynamic simulation, principal component analysis, and free energy landscape monitored the dynamical conformational characteristics of ATRA binding to Pin1. All in all, the present research might provide a reference for the development and design of retinoic acid drugs that inhibit the activity of Pin1.

Estimating the Ground and Excited State Dipole Moments of Levofloxacin and Norfloxacin Drugs Using Solvatochromic Effects and Computational Work

Levofloxacin (LVF) and norfloxacin (NRF) are a group of fluoroquinolone antibiotics, broad spectrum used to treat various infections caused by many bacterial species. The drugs contain functional groups which control the type and degree of interaction with different solvents. In this research, the ground and excited state dipole moments of LVF and NRF drugs were estimated using solvatochromic effects and computational work. The dipole moments were estimated from absorption and emission spectra in polar and nonpolar solvents using Bakhshiev’s, Kawski–Chamma–Viallet, Lippert–Mataga, and Reichardt models. The results indicated the emission spectra are more strongly affected by solvent polarity than the absorption spectra. The calculated excited state dipole moment is larger than that of the ground state, indicating that the probe compounds are significantly more polarized in the excited state than in the ground state. From computational work, the HOMO-LUMO energy band gap, the dipole moments, electron charge density distribution, and oscillator strength were determined using the semiempirical MP6 method, DFT-B3LYP-6-31G, and DFT-B3LYP-3-21G employing Gaussian 09 software. In general, larger dipole moments were obtained by computation rather than from experiments due to the absence of solvent effects.

Comparison of Machine Learning Classification Methods for Determining the Geographical Origin of Raw Milk Using Vibrational Spectroscopy

One of the significant challenges in the food industry is the determination of the geographical origin, since products from different regions can lead to great variance in raw milk. Therefore, monitoring the origin of raw milk has become very relevant for producers and consumers worldwide. In this exploratory study, midinfrared spectroscopy combined with machine learning classification methods was investigated as a rapid and nondestructive method for the classification of milk according to its geographical origin. The curse of dimensionality makes some classification methods struggle to train efficient models. Thus, principal component analysis (PCA) has been applied to create a smaller set of features. The application of machine learning methods such as PLS-DA, PCA-LDA, SVM, and PCA-SVM demonstrates that the best results are obtained using PLS-DA, PCA-LDA, and PCA-SVM methods which show a correct classification rate (CCR) of 100% for PLS-DA and PCA-LDA and 94.95% for PCA-SVM, whereas the application of SVM without feature extraction gives a low CCR of 66.67%. These findings demonstrate that FT-MIR spectroscopy, combined with machine learning methods, is an efficient and suitable approach to classify the geographical origins of raw milk.

Quantification of the Spectral Variability of Ore-Bearing Granodiorite under Supervised and Semisupervised Conditions: An Upscaling Approach

Reflectance spectroscopy is a nondestructive, rapid, and easy-to-use technique which can be used to assess the composition of rocks qualitatively or quantitatively. Although it is a powerful tool, it has its limitations especially when it comes to measurements of rocks with a phaneritic texture. The external variability is reflected only in spectroscopy and not in the chemical-mineralogical measurements that are performed on crushed rock in certified laboratories. Hence, the spectral variability of the surface of an uncrushed rock will, in most cases, be higher than the internal chemical-mineralogical variability, which may impair statistical models built on field measurements. For this reason, studying ore-bearing rocks and evaluating their spectral variability in different scales is an important procedure to better understand the factors that may influence the qualitative and quantitative analysis of the rocks. The objectives are to quantify the spectral variability of three types of altered granodiorite using well-established statistical methods with an upscaling approach. With this approach, the samples were measured in the laboratory under supervised ambient conditions and in the field under semisupervised conditions. This study further aims to conclude which statistical method provides the best practical and accurate classification for use in future studies. Our results showed that all statistical methods enable the separation of the rock types, although two types of rocks have exhibited almost identical spectra. Furthermore, the statistical methods that supplied the most significant results for classification purposes were principal component analysis combined with k-nearest neighbor with a classification accuracy for laboratory and field measurements of 68.1% and 100%, respectively.

Qualitative Discrimination of Intact Tobacco Leaves Based on Near-Infrared Technology

To explore the application of near-infrared (NIR) technology to the quality analysis of raw intact tobacco leaves, a nondestructive discrimination method based on NIR spectroscopy is proposed. A “multiregion + multipoint” NIR spectrum acquisition method is developed, allowing 18 NIR diffuse reflectance spectra to be collected from an intact tobacco leaf. The spectral characteristics and spectral preprocessing methods of intact tobacco leaves are analyzed, and then different spectra (independent or average spectra) and different algorithms (discriminant partial least-squares (DPLS) and Fisher’s discriminant algorithms) are used to construct discriminant models for verifying the feasibility of intact leaf modeling and determining the optimal model conditions. Qualitative discrimination models based on the position, green-variegated (GV), and the grade of intact tobacco leaves are then constructed using the NIR spectra. In the application and verification stage, a multiclassification voting mechanism is used to fuse the results of multiple spectra from a single tobacco leaf to obtain the final discrimination result for that leaf. The results show that the position-GV discrimination model constructed using independent spectra and the DPLS algorithm and the grade discrimination model constructed using independent spectra and Fisher’s algorithm achieve optimal results with intact leaf NIR wavenumbers from 5006–8988 cm−1 and the first-derivative and standard normal variate transformation preprocessing method. Finally, when applied to new tobacco leaves, the position-GV model and the grade model achieve discrimination accuracies of 95.18% and 92.77%, respectively. This demonstrates that the two models have satisfactory qualitative discrimination ability for intact tobacco leaves. This study has established a feasible method for the nondestructive qualitative discrimination of the position, GV, and grade of intact tobacco leaves based on NIR technology.

Applying Energy-Dispersive X-Ray Fluorescence Analysis to Detect Tungsten Inclusions in Nuclear Fuel Rod End Plug TIG Welds

This study proposes a new method of detecting tungsten inclusions in nuclear fuel rod upper-end plug welds using energy-dispersive X-ray fluorescence (EDXRF) analysis. The Monte Carlo simulation method was used to simulate the process of detecting tungsten inclusions in nuclear fuel rod upper-end plug welds by the EDXRF. The detectable tungsten particle diameters in the zirconium alloy at different depths in welds and the detection limits of the trace tungsten dispersed in welds were obtained. Then, we constructed an experimental device that uses a CdTe detector with an X-ray tube. The results showed that the relative standard deviation of the net count rate of tungsten K-series characteristic X-rays [W (Kα)] was 1.46%, and the optimum parameters are a tube voltage of 150 kV and current of 0.5 mA. These values were used to perform energy-dispersive X-ray fluorescence analysis. These results were compared to the X-ray radiographic results, which were broadly similar. Furthermore, the results of EDXRF analysis were more legible and reliable than those from X-ray radiographic inspections. This study demonstrates the feasibility of applying EDXRF analysis to detect tungsten inclusions.

Rapid Screening and Estimation of Binding Constants for Interactions of Fe3+ with Two Metalloproteins, Apotransferrin and Transferrin, Using Affinity Mode of Capillary Electrophoresis

The interaction behavior of Fe3+ with transferrin and apotransferrin (iron-free form) was investigated in this study using affinity capillary electrophoresis. Change in the mass and charge of protein upon binding to the metal ion in the capillary tube led to variation in its migration time and was used to measure the noncovalent binding interactions by fast screening method. Acetanilide was used as the electroosmotic flow (EOF) marker to avoid possible errors due to the change in EOF during the experiment. The binding results were calculated from the mobility ratios of protein (Ri) and EOF marker (Rf) using the formula (Ri − Rf)/Rf or ∆R/Rf. For more comprehensive understanding, the kinetics of the interaction was studied and binding constants were calculated. Results showed that the Fe3+ displayed insignificant interaction with both proteins at lower metal ion concentrations (5–25 μmol/mL). However, transferrin exhibited significant interactions with the metal ion at 50 and 100 μmol/mL (ΔR/Rf = 0.0114 and 0.0201, resp.) concentrations and apotransferrin showed strong binding interactions (ΔR/Rf = −0.0254 and 0.0205, resp.) at relatively higher Fe3+ concentrations of 100 and 250 μmol/mL. The binding constants of 18.968 mmol−1 and −13.603 mmol−1 were recorded for Fe3+ interaction with transferrin and apotransferrin, respectively, showing significant interactions. Different binding patterns of Fe3+ with both proteins might be attributed to the fact that the iron-binding sites in transferrin have already been occupied, which was not the case in apotransferrin. The present study may be used as a reference for the investigation of protein-metal ion, drug-protein, drug-metal ion, and enzyme-metal ion interactions and may be helpful to provide preliminary insight into the new metal-based drug development.

Spectral Characteristics of Needle Array-Plate Dielectric Barrier Discharge Plasma and Its Activated Water

The plasma-activated water (PAW), as a new environmentally friendly nonthermal processing technology, has attracted wide attention for its applications in agriculture, food, and biomedical fields. This paper used the needle array-plate dielectric barrier discharge (needle array-plate DBD) device to activate deionized water and prepare PAW simply and efficiently. It was found that the concentration of reactive oxygen and nitrogen species (RONS) generated in the process of needle array-plate DBD was large and varied. Especially in the wavelength range of 600–770 nm, the spectral intensity is stronger. And, the ionic wind is more likely to interact with the deionized water. The changes in PAW parameters and UV/Vis spectra with treatment time were measured under different voltages and needle-dielectric plate distances. Results show that increasing discharge voltage or decreasing needle-dielectric plate distance increases the concentration of RONS, ionic wind speed, water evaporation, and conductivity of the PAW and decreases pH. UV/Vis spectra results show that prolonged treatment time results in increased total absorbance and concentrations of H2O2 and NO 3 − and that a new absorption peak appears at 210 nm in the UV/Vis spectra. When the wavelength is larger than 210 nm, a redshifted new peak and color enhancement are observed. The seeds of Astragalus adsurgens Pall were treated by discharge plasma, PAW, and the combination of plasma and PAW. It was found that high voltage and long-time activated PAW could significantly increase the ROS level of seeds and seedlings after germination for 3 days, resulting in oxidative stress damage. The survival rate of seeds was lower than that under the half lethal dose. This paper provides a feasible device design for treating activated water in large quantities with high efficiency, which is important for the application of PAW and mutation breeding of A. adsurgens Pall.

Study of the Effects of Heating on Organic Matter and Mineral Phases in Limestones

Color-induced changes in stones due to heating can be useful in determining the degree of degradation generated in their components and structure. We evaluate the effect of heating in three types of limestones, useful in building and restoration, corresponding to biomicrite (BC), biosparite (BS), and intramicrite (IM), in the range of temperature from 100°C to 600°C. Our analyses indicate that the strongest changes in reflectance occur in the samples of intramicrite, followed by biomicrite, being biosparite showing the smallest ones. Additionally, IM samples suffer the largest modifications in effective porosity due to the thermal treatment; in contrast, BS and BC samples show smaller temperature-induced alterations associated with smaller changes in reflectance. Moreover, we reveal that most of the thermally induced variations are associated, in this range of temperature, to the dehydroxylation of goethite that transforms into hematite, as well as by the burning and partial release of the organic matter present in the rock. Colorimetry analyses show that the sequence of thermally induced changes can be followed by the evolution of the three coordinates, L ∗ (lightness), a ∗ (red-green), and b ∗ (yellow-blue), of the CIE 1976 L ∗ a ∗ b ∗ space.