Manuela Ortega Monsalve, Mario Cerón-Muñoz, Luis Galeano-Vasco, Marisol Medina-Sierra
Organic carbon and total nitrogen are essential nutrients for plant growth. The presence of these nutrients at acceptable levels can create an optimal environment for the development of crops of interest. The application of spectroscopic techniques and the use of machine learning algorithms have made it possible to calibrate models capable of predicting the number of elements present in the soil. One of these techniques is hyperspectral imaging, which captures portions of the electromagnetic spectrum where the materials present in the soil can be differentiated due to the vibrations of chemical bonds. The objective of this research is to use statistical models to predict OC and N in soils from hyperspectral images. Transformations were applied to spectral and chemical data and the models used were Random Forest (RF) and Support Vector Machine (SVM). To select the best model, the values of the coefficient of determination (<span><svg height="11.7978pt" style="vertical-align:-0.2063999pt" version="1.1" viewbox="-0.0498162 -11.5914 13.2276 11.7978" width="13.2276pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"></path></g><g transform="matrix(.0091,0,0,-0.0091,8.151,-5.741)"></path></g></svg>),</span> root mean square error of prediction (RMSEP), and the ratio of performance to deviation (RPD) were considered. For OC, the values found for the RF model were an <svg height="11.7978pt" style="vertical-align:-0.2063999pt" version="1.1" viewbox="-0.0498162 -11.5914 13.2276 11.7978" width="13.2276pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><use xlink:href="#g113-83"></use></g><g transform="matrix(.0091,0,0,-0.0091,8.151,-5.741)"><use xlink:href="#g50-51"></use></g></svg> of 0.87, an RMSEP of 0.10, and an RPD of 6.74; the SVM model presented an <svg height="11.7978pt" style="vertical-align:-0.2063999pt" version="1.1" viewbox="-0.0498162 -11.5914 13.2276 11.7978" width="13.2276pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><use xlink:href="#g113-83"></use></g><g transform="matrix(.0091,0,0,-0.0091,8.151,-5.741)"><use xlink:href="#g50-51"></use></g></svg> of 0.92, an RMSEP of 0.20, and an RPD of 3.56. For the variable N, the values found for the RF model were an <svg height="11.7978pt" style="vertical-align:-0.2063999pt" version="1.1" viewbox="-0.0498162 -11.5914 13.2276 11.7978" width="13.2276pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><use xlink:href="#g113-83"></use></g><g transform="matrix(.0091,0,0,-0.0091,8.151,-5.741)"><use xlink:href="#g50-51"></use></g></svg> of 0.79, an RMSEP of 0.03, and an RPD of 5.44; for the SVM model, they were an <svg height="11.7978pt" style="vertical-align:-0.2063999pt" version="1.1" viewbox="-0.0498162 -11.5914 13
{"title":"Use of Machine Learning Models for Prediction of Organic Carbon and Nitrogen in Soil from Hyperspectral Imagery in Laboratory","authors":"Manuela Ortega Monsalve, Mario Cerón-Muñoz, Luis Galeano-Vasco, Marisol Medina-Sierra","doi":"10.1155/2023/4389885","DOIUrl":"https://doi.org/10.1155/2023/4389885","url":null,"abstract":"Organic carbon and total nitrogen are essential nutrients for plant growth. The presence of these nutrients at acceptable levels can create an optimal environment for the development of crops of interest. The application of spectroscopic techniques and the use of machine learning algorithms have made it possible to calibrate models capable of predicting the number of elements present in the soil. One of these techniques is hyperspectral imaging, which captures portions of the electromagnetic spectrum where the materials present in the soil can be differentiated due to the vibrations of chemical bonds. The objective of this research is to use statistical models to predict OC and N in soils from hyperspectral images. Transformations were applied to spectral and chemical data and the models used were Random Forest (RF) and Support Vector Machine (SVM). To select the best model, the values of the coefficient of determination (<span><svg height=\"11.7978pt\" style=\"vertical-align:-0.2063999pt\" version=\"1.1\" viewbox=\"-0.0498162 -11.5914 13.2276 11.7978\" width=\"13.2276pt\" xmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><g transform=\"matrix(.013,0,0,-0.013,0,0)\"></path></g><g transform=\"matrix(.0091,0,0,-0.0091,8.151,-5.741)\"></path></g></svg>),</span> root mean square error of prediction (RMSEP), and the ratio of performance to deviation (RPD) were considered. For OC, the values found for the RF model were an <svg height=\"11.7978pt\" style=\"vertical-align:-0.2063999pt\" version=\"1.1\" viewbox=\"-0.0498162 -11.5914 13.2276 11.7978\" width=\"13.2276pt\" xmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><g transform=\"matrix(.013,0,0,-0.013,0,0)\"><use xlink:href=\"#g113-83\"></use></g><g transform=\"matrix(.0091,0,0,-0.0091,8.151,-5.741)\"><use xlink:href=\"#g50-51\"></use></g></svg> of 0.87, an RMSEP of 0.10, and an RPD of 6.74; the SVM model presented an <svg height=\"11.7978pt\" style=\"vertical-align:-0.2063999pt\" version=\"1.1\" viewbox=\"-0.0498162 -11.5914 13.2276 11.7978\" width=\"13.2276pt\" xmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><g transform=\"matrix(.013,0,0,-0.013,0,0)\"><use xlink:href=\"#g113-83\"></use></g><g transform=\"matrix(.0091,0,0,-0.0091,8.151,-5.741)\"><use xlink:href=\"#g50-51\"></use></g></svg> of 0.92, an RMSEP of 0.20, and an RPD of 3.56. For the variable N, the values found for the RF model were an <svg height=\"11.7978pt\" style=\"vertical-align:-0.2063999pt\" version=\"1.1\" viewbox=\"-0.0498162 -11.5914 13.2276 11.7978\" width=\"13.2276pt\" xmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><g transform=\"matrix(.013,0,0,-0.013,0,0)\"><use xlink:href=\"#g113-83\"></use></g><g transform=\"matrix(.0091,0,0,-0.0091,8.151,-5.741)\"><use xlink:href=\"#g50-51\"></use></g></svg> of 0.79, an RMSEP of 0.03, and an RPD of 5.44; for the SVM model, they were an <svg height=\"11.7978pt\" style=\"vertical-align:-0.2063999pt\" version=\"1.1\" viewbox=\"-0.0498162 -11.5914 13","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":"28 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2023-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138818924","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}
Siddarth Kannan, Emma L. Callery, Anthony W. Rowbottom
The investigation of pathological diseases largely relies on laboratory examinations. The ability to identify and characterise cells is an essential process for clinicians to reach an accurate diagnosis and inform appropriate treatments. There is currently a gap between the advancement of scientific knowledge on cellular and molecular pathways and the development of novel techniques capable of detecting subtle cellular changes associated with disease. Biospectroscopy is the use of spectroscopy techniques to investigate biological materials. Within a biological sample, important molecules such as lipids, carbohydrates, nucleic acids, and proteins are held together by chemical bonds; these bonds will vibrate following excitation with infrared light. By measuring the vibrational energy of each molecule present in a biological sample, a unique spectrum, known as the “molecular fingerprint” is generated. As disease-related changes in biological samples will be reflected in the molecular fingerprint, biospectroscopy is a well-placed candidate for the investigation of disease. Biospectroscopy has been gaining wider acceptance and application in the clinical setting over the past decade; however, it has yet to reach diagnostic laboratories and healthcare clinics as a routine platform for clinical assessment. Immunological disorders are complex, often demonstrating interaction across multiple molecular pathways which results in delayed diagnosis. Vibrational spectroscopy is being applied in many fields, and here we present a review of its use in cellular immunology. Potential benefits, including an enhanced definition of molecular processes and the use of spectroscopy in disease diagnosis, monitoring, and treatment response, are discussed. The translation of vibrational spectroscopic techniques into clinical practice offers rapid, noninvasive, and inexpensive methods to obtain information on the molecular composition of biological samples. The potential clinical benefits of biospectroscopy include providing a more prompt and accurate disease diagnosis, thus improving patient care and resulting in better health outcomes.
{"title":"Vibrational Biospectroscopy in the Clinical Setting: Exploring the Impact of New Advances in the Field of Immunology","authors":"Siddarth Kannan, Emma L. Callery, Anthony W. Rowbottom","doi":"10.1155/2023/5557441","DOIUrl":"https://doi.org/10.1155/2023/5557441","url":null,"abstract":"The investigation of pathological diseases largely relies on laboratory examinations. The ability to identify and characterise cells is an essential process for clinicians to reach an accurate diagnosis and inform appropriate treatments. There is currently a gap between the advancement of scientific knowledge on cellular and molecular pathways and the development of novel techniques capable of detecting subtle cellular changes associated with disease. Biospectroscopy is the use of spectroscopy techniques to investigate biological materials. Within a biological sample, important molecules such as lipids, carbohydrates, nucleic acids, and proteins are held together by chemical bonds; these bonds will vibrate following excitation with infrared light. By measuring the vibrational energy of each molecule present in a biological sample, a unique spectrum, known as the “molecular fingerprint” is generated. As disease-related changes in biological samples will be reflected in the molecular fingerprint, biospectroscopy is a well-placed candidate for the investigation of disease. Biospectroscopy has been gaining wider acceptance and application in the clinical setting over the past decade; however, it has yet to reach diagnostic laboratories and healthcare clinics as a routine platform for clinical assessment. Immunological disorders are complex, often demonstrating interaction across multiple molecular pathways which results in delayed diagnosis. Vibrational spectroscopy is being applied in many fields, and here we present a review of its use in cellular immunology. Potential benefits, including an enhanced definition of molecular processes and the use of spectroscopy in disease diagnosis, monitoring, and treatment response, are discussed. The translation of vibrational spectroscopic techniques into clinical practice offers rapid, noninvasive, and inexpensive methods to obtain information on the molecular composition of biological samples. The potential clinical benefits of biospectroscopy include providing a more prompt and accurate disease diagnosis, thus improving patient care and resulting in better health outcomes.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":"8 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138575100","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}
Fluorescence technology is an effective tool for detecting polycyclic aromatic hydrocarbons (PAHs) in water. However, the accuracy of fluorescence detection is reduced by the spectral overlap of different PAHs and coexisting colored dissolved organic matter (CDOM). In this study, a single-excitation interval selection method based on an excitation-emission matrix is proposed to quantify four PAHs: fluorene, pyrene, phenanthrene, and benzo(a)pyrene under CDOM interference. The optimal excitation wavelength for each PAH was obtained by stability analysis, based on which the optimal emission interval was obtained by chaotic particle swarm optimization. The partial least squares (PLS) prediction models of four PAHs under interference were established. On comparing with other modeling methods, the results show that the models with interval selection have better prediction accuracy (mean relative error < 10%) under CDOM interference. The recovery rate and limit of detection of the method were also evaluated. This study provides a new and helpful strategy for fluorescence detection of interfering PAHs in water.
{"title":"Multiple PAHs’ Detection under CDOM Interference Based on Excitation-Emission Matrix and Interval Selection","authors":"Ruizhuo Li, Limin Gao, Guojun Wu, Jing Dong","doi":"10.1155/2023/7105348","DOIUrl":"https://doi.org/10.1155/2023/7105348","url":null,"abstract":"Fluorescence technology is an effective tool for detecting polycyclic aromatic hydrocarbons (PAHs) in water. However, the accuracy of fluorescence detection is reduced by the spectral overlap of different PAHs and coexisting colored dissolved organic matter (CDOM). In this study, a single-excitation interval selection method based on an excitation-emission matrix is proposed to quantify four PAHs: fluorene, pyrene, phenanthrene, and benzo(a)pyrene under CDOM interference. The optimal excitation wavelength for each PAH was obtained by stability analysis, based on which the optimal emission interval was obtained by chaotic particle swarm optimization. The partial least squares (PLS) prediction models of four PAHs under interference were established. On comparing with other modeling methods, the results show that the models with interval selection have better prediction accuracy (mean relative error < 10%) under CDOM interference. The recovery rate and limit of detection of the method were also evaluated. This study provides a new and helpful strategy for fluorescence detection of interfering PAHs in water.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":"1 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138552953","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}
Bacterial concentration is an important indicator to measure the degree of water pollution. Realizing rapid and accurate quantification of bacterial concentration in water is of great significance for ensuring water safety and maintaining human health. This paper proposes a method for rapid determination of bacterial concentration by multiwavelength transmission spectroscopy combined with partial least squares regression. Escherichia coli (E. coli) is selected because it is a common indicator microorganism for assessing water pollution status, and it is easy to handle. First, we measure the transmission spectra for E. coli suspensions in the region from 200 to 900 nm and analyze the differences in the spectral characteristics at different concentrations; subsequently, considering that the concentration is affected by the instrument linearity and other factors, the sensitivity, correlation, and detection ability of the spectra at different wavelengths with the change of concentration are analyzed, and the optimal characteristic band is selected according to its wavelength variation characteristics; finally, the determination of E. coli concentrations are completed by using the optimal characteristic band spectra combined with partial least squares regression. We calculate the bacterial concentration, compared with the plate counting, the maximum relative error is 4.500%, the average relative error is 0.677%, respectively, which is less than 5%, and their accuracy and stability are all better than those calculated by the single-wavelength method. This study provides a reference for the rapid and accurate detection of bacterial concentration in water.
{"title":"Rapid Determination of Escherichia coli Concentration in Water Using Multiwavelength Transmission Spectroscopy","authors":"Yuxia Hu, Ruixiang Zhang, Liye Guo, Dun Hu","doi":"10.1155/2023/3611665","DOIUrl":"https://doi.org/10.1155/2023/3611665","url":null,"abstract":"Bacterial concentration is an important indicator to measure the degree of water pollution. Realizing rapid and accurate quantification of bacterial concentration in water is of great significance for ensuring water safety and maintaining human health. This paper proposes a method for rapid determination of bacterial concentration by multiwavelength transmission spectroscopy combined with partial least squares regression. <i>Escherichia coli</i> (<i>E. coli</i>) is selected because it is a common indicator microorganism for assessing water pollution status, and it is easy to handle. First, we measure the transmission spectra for <i>E. coli</i> suspensions in the region from 200 to 900 nm and analyze the differences in the spectral characteristics at different concentrations; subsequently, considering that the concentration is affected by the instrument linearity and other factors, the sensitivity, correlation, and detection ability of the spectra at different wavelengths with the change of concentration are analyzed, and the optimal characteristic band is selected according to its wavelength variation characteristics; finally, the determination of <i>E. coli</i> concentrations are completed by using the optimal characteristic band spectra combined with partial least squares regression. We calculate the bacterial concentration, compared with the plate counting, the maximum relative error is 4.500%, the average relative error is 0.677%, respectively, which is less than 5%, and their accuracy and stability are all better than those calculated by the single-wavelength method. This study provides a reference for the rapid and accurate detection of bacterial concentration in water.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":"159 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2023-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138528207","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}
Taymour A. Hamdalla, Meshari M. Aljohani, Abdulrhman M. Alsharari
The wide-ranging potential of polyaniline (PANI) composites in energy storage, electrochemical, sensing, and electromagnetic shielding applications emphasizes researchers to improve its properties. Here, the doping of ZnFe2O4 nRs by 1, 3, and 5 wt. % within polyaniline has been done. Then, we characterize the doped material using techniques such as scanning electron microscopy (SEM), X-ray diffraction (XRD), thermal gravimetric analysis (TGA), and Fourier-transform infrared spectroscopy (FTIR) to verify the successful incorporation of polyaniline onto the nRs. TGA showed that doping of PANI with ZnFe2O4 nRs enhanced the interfacial interactions between the two components. This provided a more stable matrix structure and enhanced the thermal stability of the composite. The transmission of light has been increased by about 18% due to the increase in crystallinity accompanied by ZnFe2O4 doping. As the ZnFe2O4 nRs doping rose, our PANI samples’ optical band gap values slightly decreased by about 10%. In addition, it has been found that the optical characteristics such as refractive index, extension coefficient, surface, and volume energy loss function essentially showed ZnFe2O4 doping dependency. The nonlinear constants of the doped samples have increased due to the new charge carriers and altered the electronic and optical properties of the composite material. Our obtained results show that PANI@ ZnFe2O4 nRs have potential applications such as optical sensors, electrochemical, optoelectronics, and photocatalysis.
{"title":"Synthesis and Characterization of PANI/ZnFe2O4 nRs with Different Doping Concentrations for Potential Applications in Various Fields","authors":"Taymour A. Hamdalla, Meshari M. Aljohani, Abdulrhman M. Alsharari","doi":"10.1155/2023/1679035","DOIUrl":"https://doi.org/10.1155/2023/1679035","url":null,"abstract":"The wide-ranging potential of polyaniline (PANI) composites in energy storage, electrochemical, sensing, and electromagnetic shielding applications emphasizes researchers to improve its properties. Here, the doping of ZnFe2O4 nRs by 1, 3, and 5 wt. % within polyaniline has been done. Then, we characterize the doped material using techniques such as scanning electron microscopy (SEM), X-ray diffraction (XRD), thermal gravimetric analysis (TGA), and Fourier-transform infrared spectroscopy (FTIR) to verify the successful incorporation of polyaniline onto the nRs. TGA showed that doping of PANI with ZnFe2O4 nRs enhanced the interfacial interactions between the two components. This provided a more stable matrix structure and enhanced the thermal stability of the composite. The transmission of light has been increased by about 18% due to the increase in crystallinity accompanied by ZnFe2O4 doping. As the ZnFe2O4 nRs doping rose, our PANI samples’ optical band gap values slightly decreased by about 10%. In addition, it has been found that the optical characteristics such as refractive index, extension coefficient, surface, and volume energy loss function essentially showed ZnFe2O4 doping dependency. The nonlinear constants of the doped samples have increased due to the new charge carriers and altered the electronic and optical properties of the composite material. Our obtained results show that PANI@ ZnFe2O4 nRs have potential applications such as optical sensors, electrochemical, optoelectronics, and photocatalysis.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":"41 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135217714","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}
This study reports on developing a simple, cost-effective, highly sensitive spectrophotometric method for measuring mesalazine (MSZ). The method utilizes the oxidative coupling of MSZ with syringic acid (4-hydroxy 3,5-dimethoxybenzoic acid) in the presence of dissolved oxygen under alkaline conditions to form a stable indophenol dye with a characteristic blue color, which can be measured at 615 nm. Beer’s law was found to be obeyed over the range of 1.25–50 µg·mL−1, with a molar absorptivity of 0.53 × 104 mol−1·L−1·cm−1. Moreover, the method exhibited excellent sensitivity, with a limit of detection (LOD) of 0.093 µg·mL−1 and a limit of quantitation (LOQ) of 0.282 µg·mL−1. The proposed method was found to be selective, as it could effectively detect MSZ in the presence of certain interfering species. The proposed method was validated according to current ICH guidelines and demonstrated good accuracy, with recoveries ranging between 98 and 100% and a relative standard deviation of less than 0.6%. Overall, this method provides a promising tool for the sensitive and accurate determination of MSZ in its pure form, pharmaceutical formulations, and biological samples.
{"title":"Oxidative Coupling Assay for Mesalazine Determination in Pharmaceuticals and Spiked Human Plasma Utilizing Syringic Acid","authors":"Suzan S. Taha, D. S. Ali","doi":"10.1155/2023/4583013","DOIUrl":"https://doi.org/10.1155/2023/4583013","url":null,"abstract":"This study reports on developing a simple, cost-effective, highly sensitive spectrophotometric method for measuring mesalazine (MSZ). The method utilizes the oxidative coupling of MSZ with syringic acid (4-hydroxy 3,5-dimethoxybenzoic acid) in the presence of dissolved oxygen under alkaline conditions to form a stable indophenol dye with a characteristic blue color, which can be measured at 615 nm. Beer’s law was found to be obeyed over the range of 1.25–50 µg·mL−1, with a molar absorptivity of 0.53 × 104 mol−1·L−1·cm−1. Moreover, the method exhibited excellent sensitivity, with a limit of detection (LOD) of 0.093 µg·mL−1 and a limit of quantitation (LOQ) of 0.282 µg·mL−1. The proposed method was found to be selective, as it could effectively detect MSZ in the presence of certain interfering species. The proposed method was validated according to current ICH guidelines and demonstrated good accuracy, with recoveries ranging between 98 and 100% and a relative standard deviation of less than 0.6%. Overall, this method provides a promising tool for the sensitive and accurate determination of MSZ in its pure form, pharmaceutical formulations, and biological samples.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":"25 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2023-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73455645","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}
Shu Zhang, Jian Hao, Donghai Wang, Chenglong Luo, Na Lu, Xiaocen Guo, Yanfang Liu, Zixiao Zhang, Shengli Li
It is important to assess the nutritional concentrations of forage before it can be used for tremendous improvements in the dairy industry. This improvement requires a rapid, accurate, and portable method for detecting nutrient values, instead of traditional laboratory analysis. Fourier-transform infrared (ATR-FTIR) spectroscopy technology was applied, and partial least squares regression (PLSR) and backpropagation artificial neural network (BP-ANN) algorithms were used in the current study. The objective of this study was to estimate the discrepancy in nutritional content and rumen degradation in WPCS grown in various regions and to propose a novel analytical method for predicting the nutrient content of whole plant corn silage (WPCS). The Zhengdan 958 cultivar of WPCS was selected from eight different sites to compare the discrepancies in nutrients and rumen degradation. A total of 974 WPCS samples from 235 dairy farms scattered across five Chinese regions were collected, and nutritional indicators were modeled. As a result, substantial discrepancies in nutritional concentrations and rumen degradation of WPCS were found when they were cultivated in different growing regions. The WPCS in Wuxi showed 1.14% higher dry matter (DM) content than that in Jinan. Lanzhou had 11.57% and 8.25% lower neutral detergent fiber (NDF) and acid detergent fiber (ADF) concentrations than Jinan, respectively. The DM degradability of WPCS planted in Bayannur was considerably higher than that in Jinan (6 h degradability: Bayannur vs. Jinan = 49.85% vs. 33.96%), and the starch of WPCS from Bayannur (71.79%) was also the highest after 6 h in the rumen. The results indicated that the contents of NDF, ADF, and starch were estimated precisely based on ATR-FTIR combined with PLSR or the BP-ANN algorithm (R2 ≥ 0.91). This was followed by crude protein (CP), DM (0.82 ≤ R2 ≤ 0.90), ether extract (EE), and ash (0.66 ≤ R2 ≤ 0.81). The BP-ANN algorithm had a higher prediction performance than PLSR (R2PLSR ≤ R2BP-ANN; RMSEPLSR ≥ RMSEBP-ANN). The same WPCS cultivar grown in different regions had various nutrient concentrations and rumen degradation. ATR-FTIR technology combined with the BP-ANN algorithm could effectively evaluate the CP, NDF, ADF, and starch contents of WPCS.
{"title":"A Dataset on Corn Silage in China Used to Establish a Prediction Model Showing Variation in Nutrient Composition","authors":"Shu Zhang, Jian Hao, Donghai Wang, Chenglong Luo, Na Lu, Xiaocen Guo, Yanfang Liu, Zixiao Zhang, Shengli Li","doi":"10.1155/2023/7860822","DOIUrl":"https://doi.org/10.1155/2023/7860822","url":null,"abstract":"It is important to assess the nutritional concentrations of forage before it can be used for tremendous improvements in the dairy industry. This improvement requires a rapid, accurate, and portable method for detecting nutrient values, instead of traditional laboratory analysis. Fourier-transform infrared (ATR-FTIR) spectroscopy technology was applied, and partial least squares regression (PLSR) and backpropagation artificial neural network (BP-ANN) algorithms were used in the current study. The objective of this study was to estimate the discrepancy in nutritional content and rumen degradation in WPCS grown in various regions and to propose a novel analytical method for predicting the nutrient content of whole plant corn silage (WPCS). The Zhengdan 958 cultivar of WPCS was selected from eight different sites to compare the discrepancies in nutrients and rumen degradation. A total of 974 WPCS samples from 235 dairy farms scattered across five Chinese regions were collected, and nutritional indicators were modeled. As a result, substantial discrepancies in nutritional concentrations and rumen degradation of WPCS were found when they were cultivated in different growing regions. The WPCS in Wuxi showed 1.14% higher dry matter (DM) content than that in Jinan. Lanzhou had 11.57% and 8.25% lower neutral detergent fiber (NDF) and acid detergent fiber (ADF) concentrations than Jinan, respectively. The DM degradability of WPCS planted in Bayannur was considerably higher than that in Jinan (6 h degradability: Bayannur vs. Jinan = 49.85% vs. 33.96%), and the starch of WPCS from Bayannur (71.79%) was also the highest after 6 h in the rumen. The results indicated that the contents of NDF, ADF, and starch were estimated precisely based on ATR-FTIR combined with PLSR or the BP-ANN algorithm (R2 ≥ 0.91). This was followed by crude protein (CP), DM (0.82 ≤ R2 ≤ 0.90), ether extract (EE), and ash (0.66 ≤ R2 ≤ 0.81). The BP-ANN algorithm had a higher prediction performance than PLSR (R2PLSR ≤ R2BP-ANN; RMSEPLSR ≥ RMSEBP-ANN). The same WPCS cultivar grown in different regions had various nutrient concentrations and rumen degradation. ATR-FTIR technology combined with the BP-ANN algorithm could effectively evaluate the CP, NDF, ADF, and starch contents of WPCS.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":"14 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74514442","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}
Constant-height scanning tunneling microscopy (STM) images of a C60 molecule adsorbed onto a surface were calculated using symmetry-adapted Hückel molecular orbitals (HMOs). Three adsorption orientations of C60 are considered. The interaction between the C60 molecule and the surface was treated using symmetry arguments only. Projection operators were used to generate symmetry-adapted HMOs of the molecule. These orbitals were then used to construct idealized constant-height STM images using the simple tunneling theory of Tersoff and Hamann. A comparison is made with published experimental STM maps. The results show that, for each orientation of C60, split orbitals of the same symmetry have similar appearances in the constant-height maps. They also show that the map of a molecular orbital of a complete degeneracy is dominated by only one or two of its components.
{"title":"Calculations of Constant-Height STM Images of Fullerene C60 Adsorbed onto a Surface","authors":"Effat A. Rashed","doi":"10.1155/2023/8841630","DOIUrl":"https://doi.org/10.1155/2023/8841630","url":null,"abstract":"Constant-height scanning tunneling microscopy (STM) images of a C60 molecule adsorbed onto a surface were calculated using symmetry-adapted Hückel molecular orbitals (HMOs). Three adsorption orientations of C60 are considered. The interaction between the C60 molecule and the surface was treated using symmetry arguments only. Projection operators were used to generate symmetry-adapted HMOs of the molecule. These orbitals were then used to construct idealized constant-height STM images using the simple tunneling theory of Tersoff and Hamann. A comparison is made with published experimental STM maps. The results show that, for each orientation of C60, split orbitals of the same symmetry have similar appearances in the constant-height maps. They also show that the map of a molecular orbital of a complete degeneracy is dominated by only one or two of its components.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":"38 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2023-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73625880","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}
This research was intended to define and interpret cell wall attributes and other chemical composition of eight different varieties of tomato plants by utilizing fiber optic Fourier-transform near-infrared spectroscopy (FT-NIR) to acquire in situ chemical signatures of leaf, flower, fruit, and stem of tomato plant and cell wall at different developmental stages. Chemical spectral signatures of the tomato’s leaf, flower, fruit, and stem were only acquired during its session and in live mode such as green, yellow, and red in cell wall color. The spectral signature analysis of each tomato plant was performed to see substantial differences in chemical compositions using chemometric data modeling of FT-NIR spectra. In addition, principal component analysis (PCA) was performed to discriminate leaf, flower, fruit, and stem from the same variety. PCA was also performed to differentiate eight different varieties of tomato plants. The study showed how in situ FT-NIR could distinguish eight types of tomato leaf, flower, fruit, and stem chemical composition at different developmental stages related to cell wall and other attributes. This study has also demonstrated how in situ FT-NIR can discriminate between rusty vs. healthy leaf and intact fruit vs. off-the-plant fruit. The main objective of this study is to present the chemical signature differences in the live and developing tomato plants to improve crucial factors of tomatoes that would benefit plant breeding, tomato cell wall study, and ultimately human health.
{"title":"In Situ Compositional Analysis of Tomato Plants and Cell Wall Using Fiber Optic Fourier-Transform Near-Infrared Spectroscopy","authors":"Raghav Tewari, Ritu Joshi","doi":"10.1155/2023/2982941","DOIUrl":"https://doi.org/10.1155/2023/2982941","url":null,"abstract":"This research was intended to define and interpret cell wall attributes and other chemical composition of eight different varieties of tomato plants by utilizing fiber optic Fourier-transform near-infrared spectroscopy (FT-NIR) to acquire in situ chemical signatures of leaf, flower, fruit, and stem of tomato plant and cell wall at different developmental stages. Chemical spectral signatures of the tomato’s leaf, flower, fruit, and stem were only acquired during its session and in live mode such as green, yellow, and red in cell wall color. The spectral signature analysis of each tomato plant was performed to see substantial differences in chemical compositions using chemometric data modeling of FT-NIR spectra. In addition, principal component analysis (PCA) was performed to discriminate leaf, flower, fruit, and stem from the same variety. PCA was also performed to differentiate eight different varieties of tomato plants. The study showed how in situ FT-NIR could distinguish eight types of tomato leaf, flower, fruit, and stem chemical composition at different developmental stages related to cell wall and other attributes. This study has also demonstrated how in situ FT-NIR can discriminate between rusty vs. healthy leaf and intact fruit vs. off-the-plant fruit. The main objective of this study is to present the chemical signature differences in the live and developing tomato plants to improve crucial factors of tomatoes that would benefit plant breeding, tomato cell wall study, and ultimately human health.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":"13 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135911029","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}
Sadeq M. Al-Hazmy, Jameelah Al-Harby, M. Hassan, S. Messaoudi, Ibrahim A. Alhagri, Ahmed N. Alhakimi
This study is aimed to shed light on the electronic absorption and emission spectra of DBDMA (2-(1-(difluoroboraneyl)-1,2-dihydroquinolin-2-yl)-2-(1-methylquinoxalin-2-ylidene) acetonitrile) in different solvents. Both types of spectra were obtained theoretically and produced experimentally in different solvents. The photostability of dye was tested, and its energy transfer behavior in the presence of oxygen and hydrated copper sulfate quenchers was investigated. We also gave a qualitative estimation of the effect of acidic media on the absorption and emission spectra. There is good compatibility between the calculated and measured values of many photophysical parameters. DBDMA has a low chemical quantum yield in solvents of different polarities, and the fluorescence quantum yield is high enough, which confirms, together with the low values of the excited state lifetime, its efficiency as laser emitting dye in the range of wavelength emission maxima. The rigidity of the DBDMA molecule is the main reason for the photochemical stability and the absence of a considerable shift as a result of the change in the polarity of the solvents. Geometries of ground and excited states were optimized using the density functional theory (DFT) and the time-dependent density functional theory (TD-DFT), respectively. Upon using the TD-DFT method, the UV-Vis absorption and emission spectra of the DBDMA molecule in different solvents were illustrated. A slight change is observed in the position of the maximum emission and absorption wavelength with the change of the solvent due to the rigidity of the compound. There was no apparent effect of quenching by oxygen. Besides, no intersystem crossing (ISC) was observed for the excited state of the DBDMA as a result of aeration of a solution with O2 for 20 min, which was an explanation of the stability of peak emission intensity of dye after exposure to oxygen gas. The energy transfer rate constant has been calculated as well.
{"title":"A Study of the Electronic Absorption and Emission Spectra of DBDMA Dye: Solvent Effect, Energy Transfer, and Fluorescence Quenching","authors":"Sadeq M. Al-Hazmy, Jameelah Al-Harby, M. Hassan, S. Messaoudi, Ibrahim A. Alhagri, Ahmed N. Alhakimi","doi":"10.1155/2023/7802548","DOIUrl":"https://doi.org/10.1155/2023/7802548","url":null,"abstract":"This study is aimed to shed light on the electronic absorption and emission spectra of DBDMA (2-(1-(difluoroboraneyl)-1,2-dihydroquinolin-2-yl)-2-(1-methylquinoxalin-2-ylidene) acetonitrile) in different solvents. Both types of spectra were obtained theoretically and produced experimentally in different solvents. The photostability of dye was tested, and its energy transfer behavior in the presence of oxygen and hydrated copper sulfate quenchers was investigated. We also gave a qualitative estimation of the effect of acidic media on the absorption and emission spectra. There is good compatibility between the calculated and measured values of many photophysical parameters. DBDMA has a low chemical quantum yield in solvents of different polarities, and the fluorescence quantum yield is high enough, which confirms, together with the low values of the excited state lifetime, its efficiency as laser emitting dye in the range of wavelength emission maxima. The rigidity of the DBDMA molecule is the main reason for the photochemical stability and the absence of a considerable shift as a result of the change in the polarity of the solvents. Geometries of ground and excited states were optimized using the density functional theory (DFT) and the time-dependent density functional theory (TD-DFT), respectively. Upon using the TD-DFT method, the UV-Vis absorption and emission spectra of the DBDMA molecule in different solvents were illustrated. A slight change is observed in the position of the maximum emission and absorption wavelength with the change of the solvent due to the rigidity of the compound. There was no apparent effect of quenching by oxygen. Besides, no intersystem crossing (ISC) was observed for the excited state of the DBDMA as a result of aeration of a solution with O2 for 20 min, which was an explanation of the stability of peak emission intensity of dye after exposure to oxygen gas. The energy transfer rate constant has been calculated as well.","PeriodicalId":17079,"journal":{"name":"Journal of Spectroscopy","volume":"100 1","pages":""},"PeriodicalIF":2.0,"publicationDate":"2023-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82475080","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}
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