Journal of Spectroscopy最新文献

{"title":"Comparison of Machine Learning Classification Methods for Determining the Geographical Origin of Raw Milk Using Vibrational Spectroscopy","authors":"A. El Orche, Amine Mamad, Omar Elhamdaoui, A. Cheikh, M. El Karbane, M. Bouatia","doi":"10.1155/2021/5845422","DOIUrl":"https://doi.org/10.1155/2021/5845422","url":null,"abstract":"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.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":null,"pages":null},"PeriodicalIF":2.0,"publicationDate":"2021-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73805482","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantification of the Spectral Variability of Ore-Bearing Granodiorite under Supervised and Semisupervised Conditions: An Upscaling Approach","authors":"Yaron Ogen, M. Denk, C. Glaesser, H. Eichstaedt, R. Kahnt, R. Loeser, Rudolf Suppes, M. Chimeddorj, Tugsbuyan Tsedenbaljir, Undrakhtamir Alyeksandr, Tsedendamba Oyunbuyan","doi":"10.1155/2021/2580827","DOIUrl":"https://doi.org/10.1155/2021/2580827","url":null,"abstract":"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.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":null,"pages":null},"PeriodicalIF":2.0,"publicationDate":"2021-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87725257","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Qualitative Discrimination of Intact Tobacco Leaves Based on Near-Infrared Technology","authors":"Mengyao Lu, Qiang Zhou, Tian’en Chen, Junhui Li, Shuwen Jiang, Qin Gao, Cong Wang, Dong Chen","doi":"10.1155/2021/8807199","DOIUrl":"https://doi.org/10.1155/2021/8807199","url":null,"abstract":"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.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":null,"pages":null},"PeriodicalIF":2.0,"publicationDate":"2021-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83437182","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Applying Energy-Dispersive X-Ray Fluorescence Analysis to Detect Tungsten Inclusions in Nuclear Fuel Rod End Plug TIG Welds","authors":"Runqiu Gu, Jianfeng Cheng, Wanchang Lai, Guang-xi Wang","doi":"10.1155/2021/9999042","DOIUrl":"https://doi.org/10.1155/2021/9999042","url":null,"abstract":"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.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":null,"pages":null},"PeriodicalIF":2.0,"publicationDate":"2021-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77678503","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rapid Screening and Estimation of Binding Constants for Interactions of Fe3+ with Two Metalloproteins, Apotransferrin and Transferrin, Using Affinity Mode of Capillary Electrophoresis","authors":"M. Al Bratty, H. Alhazmi, S. Javed, Z. Rehman, A. Najmi, K. El-Sharkawy","doi":"10.1155/2021/6987454","DOIUrl":"https://doi.org/10.1155/2021/6987454","url":null,"abstract":"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.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":null,"pages":null},"PeriodicalIF":2.0,"publicationDate":"2021-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79162747","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Spectral Characteristics of Needle Array-Plate Dielectric Barrier Discharge Plasma and Its Activated Water","authors":"Yibing Li, Zhiqing Song, Tao Zhang, W. Xu, C. Ding, Hao Chen","doi":"10.1155/2021/9771245","DOIUrl":"https://doi.org/10.1155/2021/9771245","url":null,"abstract":"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 \u0000 \u0000 \u0000 \u0000 NO\u0000 \u0000 3\u0000 −\u0000 \u0000 \u0000 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.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":null,"pages":null},"PeriodicalIF":2.0,"publicationDate":"2021-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86418823","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Monitoring Sea Ice in Liaodong Bay of Bohai Sea during the Freezing Period of 2017/2018 Using Sentinel-2 Remote Sensing Data","authors":"Zhiyong Wang, Peilei Sun, Lihua Wang, Mengyue Zhang, Zihao Wang","doi":"10.1155/2021/9974845","DOIUrl":"https://doi.org/10.1155/2021/9974845","url":null,"abstract":"It is of great significance to monitor sea ice for relieving and preventing sea ice disasters. In this paper, the growth and development of sea ice in Liaodong Bay of Bohai Sea in China were monitored using Sentinel-2 remote sensing data during the freezing period from January to March in 2018. Based on the comprehensive analysis of the spectral characteristics of seawater and sea ice in visible bands, supplemented by the Normalized Difference Snow Index (NDSI) and the Normalized Difference Vegetation Index (NDVI), we proposed a new method based on decision tree classification for extracting sea ice types in Liaodong Bay of Bohai Sea. Using the remote sensing data of eight satellite overpasses acquired from Sentinel-2A/B satellites, the distribution and area of the different sea ice types in Liaodong Bay during the freezing period of 2017/2018 were obtained. Compared with the maximum likelihood (ML) classification method and the support vector machine (SVM) classification method, the proposed method has higher accuracy when discriminating the sea ice types, which proved the new method proposed in this paper is suitable for extracting sea ice types from Sentinel-2 optical remote sensing data in Liaodong Bay. And its classification accuracy reaches 88.05%. The whole process of evolution such as the growth and development of sea ice in Liaodong Bay during the freezing period from January to March in 2018 was monitored. The maximum area of sea ice was detected on 27 January 2018, about 10,187 km2. At last, the quantitative relationship model between the sea ice area and the mean near-surface temperature derived by MODIS data in Liaodong Bay was established. Through research, we found that the mean near-surface temperature was the most important factor for affecting the formation and melt of sea ice in Liaodong Bay.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":null,"pages":null},"PeriodicalIF":2.0,"publicationDate":"2021-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84200521","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study of the Effects of Heating on Organic Matter and Mineral Phases in Limestones","authors":"J. May-Crespo, P. Martinez-Torres, P. Quintana, J. Alvarado-Gil, L. Vilca-Quispe, N. Camacho","doi":"10.1155/2021/9082863","DOIUrl":"https://doi.org/10.1155/2021/9082863","url":null,"abstract":"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\u0000 \u0000 \u0000 \u0000 ∗\u0000 \u0000 \u0000 (lightness), a\u0000 \u0000 \u0000 \u0000 ∗\u0000 \u0000 \u0000 (red-green), and b\u0000 \u0000 \u0000 \u0000 ∗\u0000 \u0000 \u0000 (yellow-blue), of the CIE 1976 L\u0000 \u0000 \u0000 \u0000 ∗\u0000 \u0000 \u0000 a\u0000 \u0000 \u0000 \u0000 ∗\u0000 \u0000 \u0000 b\u0000 \u0000 \u0000 \u0000 ∗\u0000 \u0000 \u0000 space.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":null,"pages":null},"PeriodicalIF":2.0,"publicationDate":"2021-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82977899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose","authors":"Tongjun Zhang, Shasha Yan, Jianjun Hao, Dehua Li","doi":"10.1155/2021/3469262","DOIUrl":"https://doi.org/10.1155/2021/3469262","url":null,"abstract":"The high-resolution terahertz spectra of the two structural isomers, mannose and galactose, have been measured by terahertz time-domain spectroscopy (THz-TDS) in the range of 0.5–4.0 THz at room temperature. Significant differences between these similar molecules have been found in their THz characteristic spectra, implying that THz-TDS is a powerful tool for identifying isomers. Structural analyses and normal mode calculations of the two systems were performed using solid-state density functional theory (DFT) with the PBE and PW91 density functionals as well as using gas-state DFT with B3LYP hybrid functional. Among these calculations, the solid-state simulated results obtained from the PBE method exhibit a good agreement with the experimentally measured spectra. According to the calculated results of PBE, the observed spectral features were assigned as primarily external lattice translations, deformations, and rotations with lesser contributions due to intramolecular motion of pyranose ring, CH2OH group, and hydroxyl groups.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":null,"pages":null},"PeriodicalIF":2.0,"publicationDate":"2021-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89360149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dynamic Variation in Hippocampal Metabolism after Acute Stress Exposure: An In Vivo Proton Magnetic Resonance Spectroscopy Study at 9.4 T","authors":"Y. H. Hwang, Min-Hee Lee, Chang-Soo Yun, Yong-Tae Kim, H. Baek, B. Han, Dong Youn Kim","doi":"10.1155/2021/6533727","DOIUrl":"https://doi.org/10.1155/2021/6533727","url":null,"abstract":"An acute stress response is a complex process that activates the neuroendocrine and metabolic systems for homeostasis. A study on acute stress is important to understand how an organism adapts to stress for survival. However, most studies have focused on chronic stress, and there are few studies on acute stress. They have analyzed the metabolic alterations in the brain at a particular time after acute stress. This study explored the temporal variations of the brain metabolites in the hippocampus after acute restraint stress using proton magnetic resonance spectroscopy. All mice in the acute stress group were physically restrained for two hours in a 50 mL conical tube. A 9.4 T animal MRI and MRS scanner was used with point-resolved spectroscopy technique for data acquisition, which was repeated four times without interscan interval. Metabolites were quantified from the data using LCModel with a simulated basis set. Based on the change in concentration of metabolites, the data were statistically analyzed using two-way repeated-measures analysis of variance between groups and a support vector machine for all time points and Student’s t-test with FDR correction for each time point. The present study found that the differences between groups are significantly (\u0000 \u0000 P\u0000 <\u0000 0.05\u0000 \u0000 ) presented in alanine and glutamate. The effect of time of the two metabolites significantly exists (\u0000 \u0000 P\u0000 <\u0000 0.05\u0000 \u0000 ): the first, second, and third time points in alanine and the first and second time points in glutamate. A combination of stress-specific metabolites (alanine, glutamate, N-acetyl-aspartate) that best reflect the influence of acute stress was determined using a support vector machine. These findings may indicate the importance of the timing of analysis after acute stress and provide new insights into a deeper understanding of acute stress response, including the molecular mechanism of stress-related disorders and stress resilience or vulnerability.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":null,"pages":null},"PeriodicalIF":2.0,"publicationDate":"2021-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83281022","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}