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14 pages, 3015 KiB  
Article
Analysis of the Variation in Antioxidant Activity and Chemical Composition upon the Repeated Thermal Treatment of the By-Product of the Red Ginseng Manufacturing Process
by Yu-Dan Wang, Hui-E Zhang, Lu-Sheng Han, Gen-Yue Li, Kai-Li Yang, Yuan Zhao, Jia-Qi Wang, Yang-Bin Lai, Chang-Bao Chen and En-Peng Wang
Molecules 2024, 29(13), 3092; https://doi.org/10.3390/molecules29133092 - 28 Jun 2024
Cited by 1 | Viewed by 876
Abstract
Steamed ginseng water (SGW) is a by-product of the repeated thermal processing of red ginseng, which is characterized by a high bioactive content, better skin care activity, and a large output. However, its value has been ignored, resulting in environmental pollution and resource [...] Read more.
Steamed ginseng water (SGW) is a by-product of the repeated thermal processing of red ginseng, which is characterized by a high bioactive content, better skin care activity, and a large output. However, its value has been ignored, resulting in environmental pollution and resource waste. In this study, UHPLC-Q-Exactive-MS/MS liquid chromatography–mass spectrometry and multivariate statistical analysis were conducted to characterize the compositional features of the repeated thermal-treated SGW. The antioxidant activity (DPPH, ABTS, FRAP, and OH) and chemical composition (total sugars, total saponins, and reducing and non-reducing sugars) were comprehensively evaluated based on the entropy weighting method. Four comparison groups (groups 1 and 3, groups 1 and 5, groups 1 and 7, and groups 1 and 9) were screened for 37 important common difference markers using OPLS-DA analysis. The entropy weight method was used to analyze the weights of the indicators; the seventh SGW sample was reported to have a significant weight. The results of this study suggest that heat treatment time and frequency can be an important indicator value for the quality control of SGW cycling operations, which have great potential in antioxidant products. Full article
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Graphical abstract

Graphical abstract
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<p>Four different types of content of steamed ginseng water (SGW) subjected to between 1 and 9 times of repeated thermal treatments. (<b>A</b>) Total sugar content of SGW. (<b>B</b>) Total saponins content of SGW. (<b>C</b>) Total reducing sugar content of SGW. (<b>D</b>) Total non-reducing sugar content of SGW. (* <span class="html-italic">p</span> &lt; 0.05; ** <span class="html-italic">p</span> &lt; 0.01; *** <span class="html-italic">p</span> &lt; 0.001 vs. SGW1).</p>
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<p>Principal component analysis (PCA) scores of the SGW and QC samples in the (−) negative ion mode.</p>
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<p>Multivariate statistical analysis base on components from steaming ginseng water with 1-,3-,5-,7-,9-SGW. (<b>A</b>–<b>D</b>) OPLS-DA score plots in the (−) negative ion mode. (<b>E</b>–<b>H</b>) OPLS-DA score plots in the (+) positive ion mode. (<b>I</b>–<b>L</b>) Permutation test in the (−) negative ion mode. (<b>M</b>–<b>P</b>) Permutation test in the (+) positive ion mode.</p>
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<p>The total ion chromatograms (TICs) of SGW samples after different repeated thermal processes using UHPLC-Q-Exactive-MS/MS in the negative ion mode.</p>
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<p>Comparison of antioxidant activities of all SGW samples, which were subjected to different heating times. (<b>A</b>) DPPH radical scavenging ability. (<b>B</b>) FRAP reducing ability. (<b>C</b>) ABTS radical scavenging ability. (<b>D</b>) OH scavenging ability.</p>
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22 pages, 15853 KiB  
Article
Short-Term Load Forecasting for Residential Buildings Based on Multivariate Variational Mode Decomposition and Temporal Fusion Transformer
by Haoda Ye, Qiuyu Zhu and Xuefan Zhang
Energies 2024, 17(13), 3061; https://doi.org/10.3390/en17133061 - 21 Jun 2024
Cited by 2 | Viewed by 938
Abstract
Short-term load forecasting plays a crucial role in managing the energy consumption of buildings in cities. Accurate forecasting enables residents to reduce energy waste and facilitates timely decision-making for power companies’ energy management. In this paper, we propose a novel hybrid forecasting model [...] Read more.
Short-term load forecasting plays a crucial role in managing the energy consumption of buildings in cities. Accurate forecasting enables residents to reduce energy waste and facilitates timely decision-making for power companies’ energy management. In this paper, we propose a novel hybrid forecasting model designed to predict load series in multiple households. Our proposed method integrates multivariate variational mode decomposition (MVMD), the whale optimization algorithm (WOA), and a temporal fusion transformer (TFT) to perform one-step forecasts. MVMD is utilized to decompose the load series into intrinsic mode functions (IMFs), extracting characteristics at distinct scales. We use sample entropy to determine the appropriate number of decomposition levels and the penalty factor of MVMD. The WOA is utilized to optimize the hyperparameters of MVMD-TFT to enhance its overall performance. We generate two distinct cases originating from BCHydro. Experimental results show that our method has achieved excellent performance in both cases. Full article
(This article belongs to the Section G: Energy and Buildings)
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<p>Search for the optimal decomposition level and the corresponding penalty factor.</p>
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<p>Architecture of the TFT.</p>
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<p>Architecture of MVMD-TFT.</p>
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<p>The procedure for MVMD-TFT optimization through the WOA.</p>
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<p>Maximum residual entropy in different decomposition levels.</p>
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<p>Relationship between the penalty factor and sample entropy of the residual.</p>
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<p>WOA optimization for the MVMD-TFT.</p>
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<p>Variable importance of past inputs.</p>
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<p>Variable importance of future variables.</p>
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<p>Variable importance of static variables.</p>
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<p>Forecasting results for Case A (22 January 2018 00:00:00 to 29 January 2018 23:00:00).</p>
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<p>Forecasting results for Case B (14 September 2017 00:00:00 to 31 October 2017 23:00:00).</p>
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<p>Nemenyi post-hoc test (<span class="html-italic">p</span>-value (calculated by Friedman test) = 5.3 × 10<sup>−19</sup>).</p>
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<p>Quantile prediction results of the MVMD-TFT and TFT. Case A (R25) (22 January 2018 00:00:00 to 29 January 2018 23:00:00). Case B (R22) (24 October 2017 00:00:00 to 31 October 2017 23:00:00).</p>
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10 pages, 919 KiB  
Article
Sample Entropy Improves Assessment of Postural Control in Early-Stage Multiple Sclerosis
by L. Eduardo Cofré Lizama, Xiangyu He, Tomas Kalincik, Mary P. Galea and Maya G. Panisset
Sensors 2024, 24(3), 872; https://doi.org/10.3390/s24030872 - 29 Jan 2024
Cited by 2 | Viewed by 1344
Abstract
Postural impairment in people with multiple sclerosis (pwMS) is an early indicator of disease progression. Common measures of disease assessment are not sensitive to early-stage MS. Sample entropy (SE) may better identify early impairments. We compared the sensitivity and specificity of SE with [...] Read more.
Postural impairment in people with multiple sclerosis (pwMS) is an early indicator of disease progression. Common measures of disease assessment are not sensitive to early-stage MS. Sample entropy (SE) may better identify early impairments. We compared the sensitivity and specificity of SE with linear measurements, differentiating pwMS (EDSS 0–4) from healthy controls (HC). 58 pwMS (EDSS ≤ 4) and 23 HC performed quiet standing tasks, combining a hard or foam surface with eyes open or eyes closed as a condition. Sway was recorded at the sternum and lumbar spine. Linear measures, mediolateral acceleration range with eyes open, mediolateral jerk with eyes closed, and SE in the anteroposterior and mediolateral directions were calculated. A multivariate ANOVA and AUC-ROC were used to determine between-groups differences and discriminative ability, respectively. Mild MS (EDSS ≤ 2.0) discriminability was secondarily assessed. Significantly lower SE was observed under most conditions in pwMS compared to HC, except for lumbar and sternum SE when on a hard surface with eyes closed and in the anteroposterior direction, which also offered the strongest discriminability (AUC = 0.747), even for mild MS. Overall, between-groups differences were task-dependent, and SE (anteroposterior, hard surface, eyes closed) was the best pwMS classifier. SE may prove a useful tool to detect subtle MS progression and intervention effectiveness. Full article
(This article belongs to the Special Issue Sensors for Physiological Parameters Measurement)
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<p>Boxplots present sample entropy (SE) values for both sensors (lumbar and sternum) and both directions (AP and ML) for all four conditions. HC = healthy controls, MS<sub>a</sub> = pwMS with EDSS ≤ 2.0 (pwMS<sup>0–2</sup>), MS<sub>b</sub> = pwMS with EDSS &gt; 2.0 (pwMS<sup>2.5–4</sup>). * Horizontal lines indicate significant pairwise differences (post-hoc after Bonferroni correction, <span class="html-italic">p</span> &lt; 0.005).</p>
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<p>(<b>a</b>) ROC curves comparing the sensitivity and specificity of lumbar and sternum SE<sub>EC-H-AP,</sub> AR<sub>EO-F-ML</sub>, and Jerk<sub>EC-H-ML</sub> in pwMS<sup>0–4</sup>, and (<b>b</b>) in pwMS<sup>0–2</sup>.</p>
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16 pages, 5900 KiB  
Article
Distribution of Groundwater Hydrochemistry and Quality Assessment in Hutuo River Drinking Water Source Area of Shijiazhuang (North China Plain)
by Ziting Yuan, Yantao Jian, Zhi Chen, Pengfei Jin, Sen Gao, Qi Wang, Zijun Ding, Dandan Wang and Zhiyuan Ma
Water 2024, 16(1), 175; https://doi.org/10.3390/w16010175 - 3 Jan 2024
Cited by 2 | Viewed by 2749
Abstract
The Hutuo River Drinking Water Source Area is an important water source of Shijiazhuang (North China Plain). Knowing the characteristics of groundwater chemistry/quality is essential for the protection and management of water resources. However, there are few studies focused on the groundwater chemistry [...] Read more.
The Hutuo River Drinking Water Source Area is an important water source of Shijiazhuang (North China Plain). Knowing the characteristics of groundwater chemistry/quality is essential for the protection and management of water resources. However, there are few studies focused on the groundwater chemistry evolution over the drinking water area. In this study, total of 160 groundwater samples were collected in November 2021, and the spatial distribution of groundwater chemistry and related controlling factors were analyzed using hydrological and multivariate analysis. The entropy-weighted water quality index (EWQI) was introduced to assess the groundwater quality. The results show that the hydrogeochemical types of groundwater are Ca-HCO3 (78.1%), mixed Ca-Mg-Cl (20%), and Ca-Cl (1.9%) in the area. Graphical and binary diagrams indicate that groundwater hydrochemistry is mainly controlled by water–rock interaction (i.e., rock weathering, mineral dissolution, and ion exchange). Five principal components separated from the principal component analysis represent the rock–water interaction and agricultural return, redox environment, geogenic sources, the utilization of agricultural fertilizer, the weathering of aluminum silicates, and dissolution of carbonates, respectively. More than 70% of the samples are not recommended for irrigation due to the presence of high salt content in groundwater. EWQI assessment demonstrates that the quality of the groundwater is good. The outcomes of this study are significant for understanding the geochemical status of the groundwater in the Hutuo River Drinking Water Source Area, and helping policymakers to protect and manage the groundwater. Full article
(This article belongs to the Special Issue Groundwater Chemistry and Quality in Coastal Aquifers)
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<p>Geographical map of the study area.</p>
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<p>Piper diagram for classification of groundwater types of the groundwater samples.</p>
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<p>Gibbs diagrams. (<b>a</b>) TDS versus Cl<sup>−</sup>/(Cl<sup>−</sup> + HCO<sub>3</sub><sup>−</sup>). (<b>b</b>) TDS versus Na<sup>+</sup>/(Na<sup>+</sup> + Ca<sup>2+</sup>).</p>
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<p>Relationship between the concentration of (<b>a</b>) Cl vs. Na<sup>+</sup>, (<b>b</b>) Ca<sup>2+</sup> vs. SO<sub>4</sub><sup>2−</sup>, (<b>c</b>) Ca<sup>2+</sup> vs. HCO<sub>3</sub><sup>−</sup>, (<b>d</b>) (Ca<sup>2+</sup> + Mg<sup>2+</sup>) vs. (HCO<sub>3</sub><sup>−</sup> + SO<sub>4</sub><sup>2−</sup>), (<b>e</b>) (K<sup>+</sup> + Na<sup>+</sup> − Cl<sup>−</sup>) vs. (Ca<sup>2+</sup> + Mg<sup>2+</sup> − HCO<sub>3</sub><sup>−</sup> − SO<sub>4</sub><sup>2−</sup>).</p>
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<p>The principal component loadings of groundwater in the study area.</p>
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<p>The Pearson correlation coefficient of major geochemical parameters. The correlations with <span class="html-italic">p</span>-values &lt; 0.05, and 0.01 are shown with * and **, respectively. Except for HCO<sub>3</sub><sup>−</sup>, all the parameters have passed the normality tests.</p>
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<p>The binary diagram of NO<sub>3</sub><sup>−</sup>/Na<sup>+</sup> vs. Cl<sup>−</sup>/Na<sup>+</sup> (as molar ratios).</p>
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<p>Groundwater quality based on the EWQI method.</p>
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<p>Classification of groundwater in the Hutuo River Drinking Water Source Area according to potential salinity.</p>
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14 pages, 2420 KiB  
Article
Assessment of Muscle Coordination Changes Caused by the Use of an Occupational Passive Lumbar Exoskeleton in Laboratory Conditions
by Sofía Iranzo, Juan-Manuel Belda-Lois, Jose Luis Martinez-de-Juan and Gema Prats-Boluda
Sensors 2023, 23(24), 9631; https://doi.org/10.3390/s23249631 - 5 Dec 2023
Cited by 1 | Viewed by 1117
Abstract
The introduction of exoskeletons in industry has focused on improving worker safety. Exoskeletons have the objective of decreasing the risk of injury or fatigue when performing physically demanding tasks. Exoskeletons’ effect on the muscles is one of the most common focuses of their [...] Read more.
The introduction of exoskeletons in industry has focused on improving worker safety. Exoskeletons have the objective of decreasing the risk of injury or fatigue when performing physically demanding tasks. Exoskeletons’ effect on the muscles is one of the most common focuses of their assessment. The present study aimed to analyze the muscle interactions generated during load-handling tasks in laboratory conditions with and without a passive lumbar exoskeleton. The electromyographic data of the muscles involved in the task were recorded from twelve participants performing load-handling tasks. The correlation coefficient, coherence coefficient, mutual information, and multivariate sample entropy were calculated to determine if there were significant differences in muscle interactions between the two test conditions. The results showed that muscle coordination was affected by the use of the exoskeleton. In some cases, the exoskeleton prevented changes in muscle coordination throughout the execution of the task, suggesting a more stable strategy. Additionally, according to the directed Granger causality, a trend of increasing bottom-up activation was found throughout the task when the participant was not using the exoskeleton. Among the different variables analyzed for coordination, the most sensitive to changes was the multivariate sample entropy. Full article
(This article belongs to the Section Biomedical Sensors)
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<p>Picture of the laboratory configuration, showing the box over the destination table, and a schematic drawing in white of the initial configuration of the 16-box pallet.</p>
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<p>Subplots containing an example of a user’s signals and parameters calculated for the lumbar (LUMB) and gluteus (GLUT) pair of muscles. In the first four rows, the 48 fragments of the EMG signals for the lumbar and gluteus are concatenated (red—with exoskeleton, blue—without exoskeleton). The last row shows each of the five parameters calculated for the EMG segments of the GLUT-LUMB pair (light red dots—with exoskeleton, light blue dots—without exoskeleton). Over the dots, the lines of the trends are represented (red—with exoskeleton, blue—without exoskeleton).</p>
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<p>Plots of the trends for the conditions with (solid red lines) and without (dashed blue lines) the exoskeleton. The columns show each of the four parameters: CORR, COH, MI, and MSE. The rows show each of the six muscle combinations. “V”—significant differences in the values between conditions, “S”—significant differences in the slope between conditions, and “V &amp; S”—significant differences in both the values and the slope.</p>
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<p>Matrix of representations of the slopes calculated for the DCG-Causality parameter under conditions with (solid red line) and without (dashed blue line) the exoskeleton. In the graphs, each of the six muscle combinations are shown as follows: semitendinosus to quadriceps minus quadriceps to semitendinosus (SEMI-QUAD minus QUAD-SEMI). “V”—significant differences in the values between conditions, “S”—significant differences in the slope between conditions, and “V &amp; S”—significant differences in both the values and the slope.</p>
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21 pages, 10959 KiB  
Article
Hydrochemical Appraisal and Driving Forces of Groundwater Quality and Potential Health Risks of Nitrate in Typical Agricultural Area of Southwestern China
by Jiawei Liu, Chang Yang, Si Chen, Yangshuang Wang, Xingjun Zhang, Wulue Kang, Junyi Li, Ying Wang, Qili Hu and Xingcheng Yuan
Water 2023, 15(23), 4095; https://doi.org/10.3390/w15234095 - 25 Nov 2023
Cited by 3 | Viewed by 1612
Abstract
Elucidating the hydrogeochemical processes and quality assessment of groundwater holds significant importance for its sustainable development. In this paper, 53 groundwater samples were collected from a typical agricultural area in the northeastern Chongqing municipality in SW China. The integration of multivariate statistical analysis, [...] Read more.
Elucidating the hydrogeochemical processes and quality assessment of groundwater holds significant importance for its sustainable development. In this paper, 53 groundwater samples were collected from a typical agricultural area in the northeastern Chongqing municipality in SW China. The integration of multivariate statistical analysis, ion ratio analysis, geomodelling analysis, the entropy water quality index, health risks assessment, and sensitivity analysis was carried out to explore the hydrochemical processes and quality assessment of groundwater in this study. The statistical results reveal that the cationic concentrations followed the order of Ca2+ > Mg2+ > Na+ > K+, while the anionic components were in the order of HCO3 > SO42− > NO3 > Cl. Based on the Piper trilinear diagram, the hydrochemical types were shown as Ca-HCO3 and Ca-Mg-HCO3 types. Hierarchical cluster analysis indicated that the groundwater samples could be categorized into three groups. The hydrochemical compositions were primarily influenced by water–rock interactions (e.g., carbonate dissolution and silicate weathering). In terms of irrigation suitability, the sodium adsorption ratios (SARs) ranged from 0.05 to 1.82, and the electrical conductivity (EC) varied from 116 to 1094 μs/cm, indicating that most groundwater samples were suitable for irrigation. The entropy-weighted water quality index ranged from 15 to 94, suggesting that the groundwater samples were suitable for drinking purposes. Non-carcinogenic human health risks followed the order of children > adult females > adult males, within the average values of 0.30, 0.21, and 0.18, respectively. Sensitivity analysis showed that the parameters had the weight order of NO3 > body weight (BW) > ingestion rate (IR) > exposure frequency (EF). Hence, we recommend prioritizing the management of areas with high salinity levels, while avoiding the excessive use of nitrogen fertilizers, raising awareness among local residents about safe groundwater, and providing robust support for the sustainable development of groundwater in typical agricultural areas. Full article
(This article belongs to the Topic Groundwater Pollution Control and Groundwater Management)
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<p>(<b>a</b>) Geographic location of Chongqing municipality in China. (<b>b</b>) The study area is located in the northeast of Chongqing municipality. (<b>c</b>) The distribution of groundwater sampling points and land use types in the study area, among which agricultural land occupies the largest proportion of 46%.</p>
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<p>Distribution characteristics of different hydrochemical indicators in northeastern Chongqing municipality, China. (<b>a</b>) K<sup>+</sup>, (<b>b</b>) Na<sup>+</sup>, (<b>c</b>) Ca<sup>2+</sup>, (<b>d</b>) Mg<sup>2+</sup>, (<b>e</b>) Cl<sup>−</sup>, (<b>f</b>) HCO<sub>3</sub><sup>−</sup>, (<b>g</b>) SO<sub>4</sub><sup>2−</sup>, (<b>h</b>) NO<sub>3</sub><sup>−</sup>, and (<b>i</b>) TDS.</p>
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<p>Box plots of groundwater chemical compositions in northeastern Chongqing municipality.</p>
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<p>The dendrogram is used to depict the classification of water samples, while major ion concentrations are illustrated with the stiff diagram.</p>
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<p>The hydrochemical types of the three groups (G1, G2, and G3) of groundwater in northeastern Chongqing were determined using a Piper trilinear diagram [<a href="#B43-water-15-04095" class="html-bibr">43</a>].</p>
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<p>(<b>a</b>) Correlation analysis is primarily used to investigate the interrelationships and mutual influences among different parameters, aiming to ascertain whether there are associations or correlations between them. (<b>b</b>) The Scree plot illustrates the eigenvalues and cumulative variance, while the biplot (3D) depicts the relationships between various indicators.</p>
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<p>Gibbs distributions and end-member diagrams of groundwater samples. (<b>a</b>) Na<sup>+</sup>/(Na<sup>+</sup> + Ca<sup>2+</sup>) vs. TDS, (<b>b</b>) Cl<sup>−</sup>/(Cl<sup>−</sup> + HCO<sub>3</sub><sup>−</sup>) vs. TDS, (<b>c</b>) Ca<sup>2+</sup>/Na<sup>+</sup> vs. Mg<sup>2+</sup>/Na<sup>+</sup>, and (<b>d</b>) Ca<sup>2+</sup>/Na<sup>+</sup> vs. HCO<sub>3</sub><sup>−</sup>/Na<sup>+</sup>.</p>
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<p>Diagrams of cation exchange reactions. (<b>a</b>) (Na<sup>+</sup> + K<sup>+</sup>−Cl<sup>−</sup>) vs. (Ca<sup>2+</sup> + Mg<sup>2+</sup> − HCO<sub>3</sub><sup>−</sup> − SO<sub>4</sub><sup>2−</sup>); (<b>b</b>) <span class="html-italic">CA</span>–Ⅰ vs. <span class="html-italic">CA</span>–Ⅱ.</p>
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<p>Ion ratio diagrams. (<b>a</b>) Na<sup>+</sup> vs. Cl<sup>−</sup>, (<b>b</b>) Ca<sup>2+</sup> + Mg<sup>2+</sup> vs. SO<sub>4</sub><sup>2−</sup> + HCO<sub>3</sub><sup>−</sup>, (<b>c</b>) Ca<sup>2+</sup> vs. SO<sub>4</sub><sup>2−</sup>, and (<b>d</b>) Ca<sup>2+</sup> vs. HCO<sub>3</sub><sup>−</sup>. (<b>e</b>) Scatter plot of mineral saturation indices and TDS values for groundwater. (<b>f</b>) Cl<sup>−</sup>/Na<sup>+</sup> vs. NO<sub>3</sub><sup>−</sup>/Na<sup>+</sup> to determine the NO<sub>3</sub><sup>−</sup> pollution sources for groundwater in northeastern Chongqing municipality.</p>
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<p>(<b>a</b>) The USSL diagram classifies groundwater samples into 16 categories based on alkalinity and salinity, subsequently determining their suitability for irrigation in the region; (<b>b</b>) the Wilcox diagram illustrates the groundwater irrigation quality based on EC and %Na.</p>
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<p>(<b>a</b>) The quality of drinking water is revealed through the use of EWQI and TDS; (<b>b</b>) the distribution of EWQIs among the three groups of samples within the study area.</p>
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<p>Spatial distribution diagrams of human non-carcinogenic risk assessment for different age groups: (<b>a</b>) children, (<b>b</b>) males, and (<b>c</b>) females.</p>
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24 pages, 19813 KiB  
Article
Hydrochemical Characterization and Quality Assessment of Groundwater in the Southern Plain of Hebei Province, China
by Longqiang Zhang, Donglin Dong, Situ Lv, Jialun Zhang, Maohua Yan, Guilei Han and Huizhe Li
Water 2023, 15(21), 3791; https://doi.org/10.3390/w15213791 - 29 Oct 2023
Viewed by 1817
Abstract
The purpose of this research was to understand the hydrogeochemical characteristics and assess the quality of phreatic and confined groundwater in southern Hebei Province. A total of 107 groundwater samples were collected, representing different aquifer conditions over the study area. Multivariate statistical analysis, [...] Read more.
The purpose of this research was to understand the hydrogeochemical characteristics and assess the quality of phreatic and confined groundwater in southern Hebei Province. A total of 107 groundwater samples were collected, representing different aquifer conditions over the study area. Multivariate statistical analysis, hydrochemical maps, ionic ratio coefficients, geographic information system (GIS) and geochemical simulation were comprehensively and systematically used to reveal the hydrochemical characteristics of groundwater and its controlling mechanism. The results revealed that both phreatic (pH = 7.02–9.08) and confined groundwater (pH = 7.00–10.60) were slightly alkaline. The hydrochemical types were mainly present as the HCO3-Ca-Mg type in the western premontane area and mixed Ca-Mg-SO4-Cl and Na-Cl-SO4 types in the eastern plains. The hydrochemical composition was dominated by water–rock interactions of natural processes, including silicate weathering, dissolution of sulfate minerals (gypsum, anhydrite), and cation-exchange adsorption. Anthropogenic activities were the main factor causing NO3 content in some groundwater samples to exceed the geochemical baseline. The hydrogeochemistry of groundwater in different aquifers was significantly varied. The average contents of TH, TDS, Na+, Ca2+, Mg2+, Cl and SO42− in phreatic aquifers were significantly higher than those in confined aquifers. The Entropy Weighted Water Quality Index (EWQI) results revealed that 17.78% of phreatic and 50% of confined water samples were meeting the purpose of drinking water. The groundwater samples with EWQI values exceeding 100 were mainly situated in the Handan urban area and the eastern region of Xingtai City, which should be avoided for direct utilization and needs to be improved through protection and management measures, to enhance the quality of groundwater. Correlation analysis showed that groundwater quality was significantly dominated by TH, TDS, Na+, Mg2+, Cl and SO42− concentrations. Full article
(This article belongs to the Topic Urban Hydrogeology Research)
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<p>(<b>a</b>) Geographical location map of Hebei Province, (<b>b</b>) Location map of the study area in Hebei Province, (<b>c</b>) Map of sampling locations.</p>
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<p>Technology roadmap.</p>
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<p>Spatial patterns of TH and TDS in phreatic and confined groundwater.</p>
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<p>Box plots of major ions in phreatic groundwater.</p>
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<p>Box plots of major ions in confined groundwater.</p>
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<p>Piper diagram for phreatic and confined groundwaters.</p>
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<p>Spatial map of hydrochemical types for (<b>a</b>) phreatic groundwater and (<b>b</b>) confined groundwater.</p>
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<p>The Gibbs diagram revealing the hydrochemical mechanisms controlling phreatic and confined groundwater, (<b>a</b>) TDS versus Na<sup>+</sup>/(Na<sup>+</sup> + Ca<sup>2+</sup>), (<b>b</b>) TDS versus Cl<sup>−</sup>/(Cl<sup>−</sup> + HCO<sub>3</sub><sup>−</sup>), and scatter plots of molar ratios (<b>c</b>) (Mg<sup>2+</sup>/Na<sup>+</sup>) versus (Ca<sup>2+</sup>/Na<sup>+</sup>), (<b>d</b>) (HCO<sub>3</sub><sup>−</sup>/Na<sup>+</sup>) versus (Ca<sup>2+</sup>/Na<sup>+</sup>).</p>
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<p>Scatter plot of major ion concentrations in phreatic and confined groundwater (<b>a</b>) Cl<sup>−</sup> versus Na<sup>+</sup>, (<b>b</b>) SO<sub>4</sub><sup>2−</sup> versus Ca<sup>2+</sup>, (<b>c</b>) Mg<sup>2+</sup> versus Ca<sup>2+</sup>, (<b>d</b>) HCO<sub>3</sub><sup>−</sup> + SO<sub>4</sub><sup>2−</sup> versus Ca<sup>2+</sup> + Mg<sup>2+</sup>.</p>
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<p>Plots of (<b>a</b>) (Ca<sup>2+</sup> + Mg<sup>2+</sup> − HCO<sub>3</sub><sup>−</sup> − SO<sub>4</sub><sup>2−</sup>) versus (Na<sup>+</sup> + K<sup>+</sup> − Cl<sup>−</sup>), (<b>b</b>) CAI−Ⅰ versus CAI−Ⅱ.</p>
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<p>Spatial distribution of main mineral saturation index (SI) in phreatic water samples.</p>
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<p>Saturation index plots with selected minerals in confined water.</p>
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<p>Correlation diagrams of (<b>a</b>) Cl<sup>−</sup> vs. NO<sub>3</sub><sup>−</sup>, and (<b>b</b>) TDS vs. (NO<sub>3</sub><sup>−</sup> + Cl<sup>−</sup>)/HCO<sub>3</sub><sup>−</sup>.</p>
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<p>Spatial pattern map of NO<sub>3</sub><sup>−</sup> for (<b>a</b>) phreatic groundwater and (<b>b</b>) confined groundwater.</p>
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<p>Dendrogram for (<b>a</b>) phreatic and (<b>b</b>) confined groundwater samples showing clustering of hydrogeochemical variables.</p>
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<p>(<b>a</b>) Spatial pattern map of EWQI values for phreatic groundwater; (<b>b</b>) Spatial pattern map of EWQI values for confined groundwater.</p>
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<p>Correlation between EWQI and (<b>a</b>) phreatic and (<b>b</b>) confined groundwater quality indexes.</p>
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17 pages, 3011 KiB  
Article
A Novel Variable Selection Method Based on Binning-Normalized Mutual Information for Multivariate Calibration
by Liang Zhong, Ruiqi Huang, Lele Gao, Jianan Yue, Bing Zhao, Lei Nie, Lian Li, Aoli Wu, Kefan Zhang, Zhaoqing Meng, Guiyun Cao, Hui Zhang and Hengchang Zang
Molecules 2023, 28(15), 5672; https://doi.org/10.3390/molecules28155672 - 26 Jul 2023
Cited by 1 | Viewed by 1487
Abstract
Variable (wavelength) selection is essential in the multivariate analysis of near-infrared spectra to improve model performance and provide a more straightforward interpretation. This paper proposed a new variable selection method named binning-normalized mutual information (B-NMI) based on information entropy theory. “Data binning” was [...] Read more.
Variable (wavelength) selection is essential in the multivariate analysis of near-infrared spectra to improve model performance and provide a more straightforward interpretation. This paper proposed a new variable selection method named binning-normalized mutual information (B-NMI) based on information entropy theory. “Data binning” was applied to reduce the effects of minor measurement errors and increase the features of near-infrared spectra. “Normalized mutual information” was employed to calculate the correlation between each wavelength and the reference values. The performance of B-NMI was evaluated by two experimental datasets (ideal ternary solvent mixture dataset, fluidized bed granulation dataset) and two public datasets (gasoline octane dataset, corn protein dataset). Compared with classic methods of backward and interval PLS (BIPLS), variable importance projection (VIP), correlation coefficient (CC), uninformative variables elimination (UVE), and competitive adaptive reweighted sampling (CARS), B-NMI not only selected the most featured wavelengths from the spectra of complex real-world samples but also improved the stability and robustness of variable selection results. Full article
(This article belongs to the Topic Advances in Spectroscopic and Chromatographic Techniques)
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<p>The procedure of the B-NMI method for moisture content in solvent mixture dataset: NMI values distribution in different wavelengths (<b>A</b>), variation in RMSEP by developing model with cumulative wavelengths in the order of NMI values (<b>B</b>).</p>
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<p>Visual comparison of selected variables for moisture content using different algorithms in the solvent mixture dataset.</p>
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<p>The procedure of the B-NMI method for moisture content in fluidized bed granulation dataset: NMI values distribution in different wavelengths (<b>A</b>), variation in RMSEP by developing model with cumulative wavelengths in the order of NMI values (<b>B</b>).</p>
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<p>Visual comparison of selected variables for moisture content using different algorithms in the fluidized bed granulation dataset.</p>
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<p>The procedure of the B-NMI method for octane content in gasoline dataset: NMI values distribution in different wavelengths (<b>A</b>), variation in RMSEP by developing model with cumulative wavelengths in the order of NMI values (<b>B</b>).</p>
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<p>Visual comparison of selected variables for octane content using different algorithms in the gasoline dataset.</p>
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<p>The procedure of the B-NMI method for protein content in corn dataset: NMI values distribution in different wavelengths (<b>A</b>), variation in RMSEP by developing model with cumulative wavelengths in the order of NMI values (<b>B</b>).</p>
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<p>Visual comparison of selected variables for protein content using different algorithms in the corn dataset.</p>
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<p>Flow chart of the B-NMI algorithm.</p>
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21 pages, 4129 KiB  
Article
A Novel Non-Ferrous Metals Price Forecast Model Based on LSTM and Multivariate Mode Decomposition
by Zhanglong Li, Yunlei Yang, Yinghao Chen and Jizhao Huang
Axioms 2023, 12(7), 670; https://doi.org/10.3390/axioms12070670 - 7 Jul 2023
Cited by 3 | Viewed by 1557
Abstract
Non-ferrous metals are important bulk commodities and play a significant part in the development of society. Their price forecast is of great reference value for investors and policymakers. However, developing a robust price forecast model is tricky due to the price’s drastic fluctuations. [...] Read more.
Non-ferrous metals are important bulk commodities and play a significant part in the development of society. Their price forecast is of great reference value for investors and policymakers. However, developing a robust price forecast model is tricky due to the price’s drastic fluctuations. In this work, a novel fusion model based on Complete Ensemble Empirical Mode Decomposition with Adaptive Noise (CEEMDAN), Singular Spectrum Analysis (SSA), and Long Short-Term Memory (LSTM) is constructed for non-ferrous metals price forecast. Considering the complexity of their price change, the dual-stage signal preprocessing which combines CEEMDAN and SSA is utilized. Firstly, we use the CEEMDAN algorithm to decompose the original nonlinear price sequence into multiple Intrinsic Mode Functions (IMFs) and a residual. Secondly, the component with maximum sample entropy is decomposed by SSA; this is the so-called Multivariate Mode Decomposition (MMD). A series of experimental results show that the proposed MMD-LSTM method is more stable and robust than the other seven benchmark models, providing a more reasonable scheme for the price forecast of non-ferrous metals. Full article
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<p>The overall structure of LSTM network.</p>
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<p>The whole prediction flow of metals price forecast by LSTM model.</p>
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<p>The non-ferrous metals price on SHFE from 16 October 2007 to 25 November 2022. (<b>a</b>) Aluminum futures price. (<b>b</b>) Copper futures price. (<b>c</b>) Zinc futures price.</p>
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<p>The decomposition result of SHFE aluminum price. (<b>a</b>) demonstrates the first stage decomposition result by CEEMDAN, (<b>b</b>) shows the sample entropy value of each subsequence.</p>
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<p>The second stage decomposition result of IMF1 by SSA.</p>
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<p>The forecast result of aluminum price.</p>
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<p>The forecast result of copper price.</p>
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<p>The forecast result of zinc price.</p>
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19 pages, 4698 KiB  
Article
Hybrid Prediction Model Based on Decomposed and Synthesized COVID-19 Cumulative Confirmed Data
by Zongyou Xia, Gonghao Duan and Ting Xu
ISPRS Int. J. Geo-Inf. 2023, 12(6), 215; https://doi.org/10.3390/ijgi12060215 - 24 May 2023
Cited by 1 | Viewed by 1694
Abstract
Since 2020, COVID-19 has repeatedly arisen around the world, which has had a significant impact on the global economy and culture. The prediction of the COVID-19 epidemic will help to deal with the current epidemic and similar risks that may arise in the [...] Read more.
Since 2020, COVID-19 has repeatedly arisen around the world, which has had a significant impact on the global economy and culture. The prediction of the COVID-19 epidemic will help to deal with the current epidemic and similar risks that may arise in the future. So, this paper proposes a hybrid prediction model based on particle swarm optimization variational mode decomposition (PSO-VMD), Long Short-Term Memory Network (LSTM) and AdaBoost algorithm. To address the issue of determining the optimal number of modes K and the penalty factor (α) in the variational mode decomposition (VMD), an adaptive value for particle swarm optimization (PSO) is proposed. Specifically, the weighted average sample entropy of the relevant coefficients is utilized to determine the adaptive value. First, the epidemic data are decomposed into multiple modal components, known as intrinsic mode functions (IMFs), using PSO-VMD. These components, along with policy-based factors, are integrated to form a multivariate forecast dataset. Next, each IMF is predicted using AdaBoost-LSTM. Finally, the prediction results of all the IMF components are reconstructed to obtain the final prediction result. Our proposed method is validated by the cumulative confirmed data of Hubei and Hebei provinces. Specifically, in the case of cumulative confirmation data, the coefficient of determination (R2) of the mixed model is increased compared to the control model, and the average mean absolute error (MAE) and root mean square error (RMSE) decreased. The experimental results demonstrate that the VMD–AdaBoost–LSTM model achieves the highest prediction accuracy, thereby offering a new approach to COVID-19 epidemic prediction. Full article
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<p>LSTM memory cell.</p>
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<p>The process of PSO–VMD.</p>
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<p>AdaBoost framework.</p>
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<p>The flow chart of PSO–VMD–AdaBoost–LSTM.</p>
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<p>Cumulative confirmed cases.</p>
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<p>Decrement in inertia weight in the iterative process of PSO.</p>
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<p>Results of VMD decomposition.</p>
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<p>Results of CEEMDAN decomposition.</p>
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<p>(<b>a</b>) The prediction result of LSTM in Hubei. (<b>b</b>) The prediction result of VMD–LSTM in Hubei. (<b>c</b>) The prediction result of CEEMDAN–LSTM in Hubei. (<b>d</b>) The prediction result of VMD–AdaBoost–LSTM in Hubei.</p>
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<p>Prediction results of each model.</p>
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<p>Distribution of Forecast Errors in Hubei.</p>
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<p>(<b>a</b>) The prediction result of LSTM in Hebei. (<b>b</b>) The prediction result of VMD–LSTM in Hebei. (<b>c</b>) The prediction result of CEEMDAN–LSTM in Hebei. (<b>d</b>) The prediction result of VMD–AdaBoost–LSTM in Hebei.</p>
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<p>Comparison of prediction results of each model.</p>
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<p>Distribution of Forecast Errors in Hebei.</p>
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20 pages, 5475 KiB  
Article
Influence of Parameters in SDM Application on Citrus Presence in Mediterranean Area
by Giuseppe Antonio Catalano, Provvidenza Rita D’Urso, Federico Maci and Claudia Arcidiacono
Sustainability 2023, 15(9), 7656; https://doi.org/10.3390/su15097656 - 6 May 2023
Cited by 5 | Viewed by 2165
Abstract
Within the context of Agriculture 4.0, the importance of predicting species distribution is increasing due to climatic change. The use of predictive species distribution models represents an essential tool for land planning and resource conservation. However, studies in the literature on Suitability Distribution [...] Read more.
Within the context of Agriculture 4.0, the importance of predicting species distribution is increasing due to climatic change. The use of predictive species distribution models represents an essential tool for land planning and resource conservation. However, studies in the literature on Suitability Distribution Models (SDMs) under specific conditions are required to optimize the model accuracy in a specific context through map inspection and sensitivity analyses. The aim of this study was to optimize the simulation of the citrus distribution probability in a Mediterranean area based on presence data and a random background sample, in relation to several predictors. It was hypothesized that different parameter settings affected the SDM. The objectives were to compare different parameter settings and assess the effect of the number of input points related to species presence. Simulation of citrus occurrence was based on five algorithms: Boosted Regression Tree (BRT), Generalized Linear Model (GLM), Multivariate Adaptive Regression Splines (MARS), Maximum Entropy (MaxEnt), and Random Forest (RF). The predictors were categorized based on 19 bioclimatic variables, terrain elevation (represented by a Digital Terrain Model), soil physical properties, and irrigation. Sensitivity analysis was carried out by (a) modifying the values of the main models’ parameters; and (b) reducing the input presence points. Fine-tuning the parameters for each model according to the literature in the field produced variations in the selection of predictors. Consequently, probability changed in the maps and values of the accuracy measures modified. Results obtained by using refined parameters showed a reduced overfitting for BRT, yet associated with a decrease in the AUC value from 0.91 to 0.81; minor variations in AUC for GLM (equal to about 0.85) and MARS (about 0.83); a slight AUC reduction for MaxEnt (from 0.86 to 0.85); a slight AUC increase for RF (from 0.88 to 0.89). The reduction in presence points produced a decrease in the surface area for citrus probability of presence in all the models. Therefore, for the case study analyzed, it is suggested to keep input presence points above 250. In these simulations, we also analyzed which covariates and related ranges contributed most to the predicted value of citrus presence, for this case study, for different amounts of input presence points. In RF simulations, for 250 points, isothermality was one of the major predictors of citrus probability of presence (up to 0.8), while at increasing of the input points the contribution of the covariates was more uniform (0.4–0.6) in their range of variation. Full article
(This article belongs to the Special Issue Temperature-Related Biodiversity Change)
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<p>Pipeline of the model in VisTrails:SAHM.</p>
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<p>Study area localization within Italy and Sicily.</p>
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<p>Probability maps of species distribution for 10,000 presence points, default values of models’ parameters, and 20 m resolution, for BRT, MaxEnt, and RF models (maps related to GLM and MARS results are reported in <a href="#app1-sustainability-15-07656" class="html-app">Supplementary Materials, Figure S1</a>).</p>
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<p>Probability maps of species, with 10,000 presence points, 20 m resolution, and refined values of models’ parameters for BRT, MaxEnt, and RF models (maps related to GLM and MARS results are reported in <a href="#app1-sustainability-15-07656" class="html-app">Supplementary Materials, Figure S2</a>).</p>
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<p>Response Curves for RF model at 250 pt (<b>a</b>) and 10,000 pt (<b>b</b>) of input presence points, at a resolution of 20 m.</p>
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<p>Response Curves for RF model at 250 pt (<b>a</b>) and 10,000 pt (<b>b</b>) of input presence points, at a resolution of 20 m.</p>
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<p>Maps of predicted citrus presence (green) or absence (red) for the different models, at a 1 km resolution and 10,000 (<b>a</b>–<b>c</b>) input presence points (blue) and 1 km resolution and 250 input presence points (<b>d</b>–<b>f</b>) for BRT, MaxEnt, and RF models (maps related to GLM and MARS results are reported in <a href="#app1-sustainability-15-07656" class="html-app">Supplementary Materials</a>).</p>
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<p>Response curves for RF model for 250 input citrus presence points (<b>a</b>) and 10,000 input citrus presence points (<b>b</b>), at a 1 km resolution.</p>
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20 pages, 4411 KiB  
Article
Which Multivariate Multi-Scale Entropy Algorithm Is More Suitable for Analyzing the EEG Characteristics of Mild Cognitive Impairment?
by Jing Liu, Huibin Lu, Xiuru Zhang, Xiaoli Li, Lei Wang, Shimin Yin and Dong Cui
Entropy 2023, 25(3), 396; https://doi.org/10.3390/e25030396 - 21 Feb 2023
Cited by 3 | Viewed by 1646
Abstract
So far, most articles using the multivariate multi-scale entropy algorithm mainly use algorithms to analyze the multivariable signal complexity without clearly describing what characteristics of signals these algorithms measure and what factors affect these algorithms. This paper analyzes six commonly used multivariate multi-scale [...] Read more.
So far, most articles using the multivariate multi-scale entropy algorithm mainly use algorithms to analyze the multivariable signal complexity without clearly describing what characteristics of signals these algorithms measure and what factors affect these algorithms. This paper analyzes six commonly used multivariate multi-scale entropy algorithms from a new perspective. It clarifies for the first time what characteristics of signals these algorithms measure and which factors affect them. It also studies which algorithm is more suitable for analyzing mild cognitive impairment (MCI) electroencephalograph (EEG) signals. The simulation results show that the multivariate multi-scale sample entropy (mvMSE), multivariate multi-scale fuzzy entropy (mvMFE), and refined composite multivariate multi-scale fuzzy entropy (RCmvMFE) algorithms can measure intra- and inter-channel correlation and multivariable signal complexity. In the joint analysis of coupling and complexity, they all decrease with the decrease in signal complexity and coupling strength, highlighting their advantages in processing related multi-channel signals, which is a discovery in the simulation. Among them, the RCmvMFE algorithm can better distinguish different complexity signals and correlations between channels. It also performs well in anti-noise and length analysis of multi-channel data simultaneously. Therefore, we use the RCmvMFE algorithm to analyze EEG signals from twenty subjects (eight control subjects and twelve MCI subjects). The results show that the MCI group had lower entropy than the control group on the short scale and the opposite on the long scale. Moreover, frontal entropy correlates significantly positively with the Montreal Cognitive Assessment score and Auditory Verbal Learning Test delayed recall score on the short scale. Full article
(This article belongs to the Section Entropy and Biology)
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<p>The interesting channels and brain regions.</p>
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<p>The mean and standard deviation of the results using six multivariate multi-scale entropy algorithms compute from 20 different uncorrelated three-channel time series with 6000 data points.</p>
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<p>The mean and standard deviation of the results using six multivariate multi-scale entropy algorithms computed from 20 different correlated and uncorrelated two-channel series with 6000 data points.</p>
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<p>The influence of the coupling strength among signals and single-channel complexity on the entropy value of multi-channel signals calculate by six multivariate multi-scale entropy algorithms. The model data change with coupling coefficient from 0 to 1 with 0.1 steps.</p>
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<p>The mean and standard deviation of the results using six multivariate multi-scale entropy algorithms compute from 20 different noise model data with 6000 data points.</p>
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<p>The mean and standard deviation of the results using six multivariate multi-scale entropy algorithms compute from 20 different model data lengths ranging from 100 to 2000 with a step of 100.</p>
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<p>RCmvMFE values of brain regions in the MCI and control group.</p>
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<p>The detailed information on RCmvMFE values and statistical analysis results in each brain region in the MCI and control group (<b>a</b>) on the short scale and (<b>b</b>) on the long scale. The ‘x’ symbol represents the RCmvMFE value, the red horizontal line represents the median, and the ‘*’ sign marks a significant difference after FDR correction. The ‘x’ symbol represents the RCmvMFE value, the red horizontal line represents the median, and the ‘*’ sign means a significant difference after FDR correction, where ‘*’ indicates 0.01 ≤ <span class="html-italic">p</span> &lt; 0.05, ‘**’ indicates 0.001 ≤ <span class="html-italic">p</span> &lt; 0.01, and ‘***’ indicates <span class="html-italic">p</span> &lt; 0.001.</p>
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<p>Correlation analysis between the RCmvMFE and cognitive function.</p>
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19 pages, 2470 KiB  
Article
Quasar Identification Using Multivariate Probability Density Estimated from Nonparametric Conditional Probabilities
by Jenny Farmer, Eve Allen and Donald J. Jacobs
Mathematics 2023, 11(1), 155; https://doi.org/10.3390/math11010155 - 28 Dec 2022
Cited by 2 | Viewed by 1962
Abstract
Nonparametric estimation for a probability density function that describes multivariate data has typically been addressed by kernel density estimation (KDE). A novel density estimator recently developed by Farmer and Jacobs offers an alternative high-throughput automated approach to univariate nonparametric density estimation based on [...] Read more.
Nonparametric estimation for a probability density function that describes multivariate data has typically been addressed by kernel density estimation (KDE). A novel density estimator recently developed by Farmer and Jacobs offers an alternative high-throughput automated approach to univariate nonparametric density estimation based on maximum entropy and order statistics, improving accuracy over univariate KDE. This article presents an extension of the single variable case to multiple variables. The univariate estimator is used to recursively calculate a product array of one-dimensional conditional probabilities. In combination with interpolation methods, a complete joint probability density estimate is generated for multiple variables. Good accuracy and speed performance in synthetic data are demonstrated by a numerical study using known distributions over a range of sample sizes from 100 to 106 for two to six variables. Performance in terms of speed and accuracy is compared to KDE. The multivariate density estimate developed here tends to perform better as the number of samples and/or variables increases. As an example application, measurements are analyzed over five filters of photometric data from the Sloan Digital Sky Survey Data Release 17. The multivariate estimation is used to form the basis for a binary classifier that distinguishes quasars from galaxies and stars with up to 94% accuracy. Full article
(This article belongs to the Special Issue Probability Distributions and Their Applications)
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<p>Data partitioning: Example of adaptive cell sizes for a bivariate Gaussian distribution. (<b>a</b>) Cells are defined by crossing grid lines in each orthogonal direction. (<b>b</b>) Only vertical grid lines are shown to highlight how data are binned into strips, and how the data within a strip are projected onto its centerline.</p>
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<p>Visualization: Representation of a three-variable estimate for a GMM where cross sections are shown for the third variable (<b>top row</b>) and then variables 1 and 2 (<b>middle row</b>) and variables 2 and 3 (<b>bottom row</b>).</p>
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<p>Performance benchmarks based on synthetic data from Cauchy and GMM. Computation time (<b>top row</b>), MSE (<b>bottom row</b>), no correlation (<b>left column</b>), sample size of 100,000 (<b>right column</b>).</p>
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<p>Mean squared error (MSE) for two variable synthetic data from Cauchy and GMM averaged over five different copulas. No correlation (<b>left</b>), sample size of 100,000 (<b>right</b>).</p>
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<p>Performance benchmarks: mean squared error (<b>left</b>) and computation time (<b>right</b>) for synthetic data generated using the t-copula (<math display="inline"><semantics> <mrow> <mi>ν</mi> <mo>=</mo> <mn>1</mn> </mrow> </semantics></math>) with Cauchy distribution and GMM for different correlations. The legend on the right panel applies to the left panel as well.</p>
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<p>Sensitivity and specificity benchmarks: Receiver Operator Characteristics (ROC) and J-statistic curves for quasar prediction using the <span class="html-italic">g</span> and <span class="html-italic">r</span> filters from training data. The maximum of Youden’s J-statistic located at the vertical black line is taken as the optimal threshold for the density ratio. The black dashed line represents 50/50 chance of guessing correctly.</p>
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<p>Two-dimensional surface plots showing relative densities for the g and r filters (<b>left</b>), u and z filters (<b>middle</b>), and r and i filters (<b>right</b>). The density of quasars are represented by the dark strips towards the top and the non-quasars are the lower density clusters.</p>
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<p>Three-dimensional representations of quasar (red) and non-quasar (blue) clusters.</p>
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13 pages, 801 KiB  
Article
Data Structures and Algorithms for k-th Nearest Neighbours Conformational Entropy Estimation
by Roberto Borelli, Agostino Dovier and Federico Fogolari
Biophysica 2022, 2(4), 340-352; https://doi.org/10.3390/biophysica2040031 - 13 Oct 2022
Cited by 2 | Viewed by 2455
Abstract
Entropy of multivariate distributions may be estimated based on the distances of nearest neighbours from each sample from a statistical ensemble. This technique has been applied on biomolecular systems for estimating both conformational and translational/rotational entropy. The degrees of freedom which mostly define [...] Read more.
Entropy of multivariate distributions may be estimated based on the distances of nearest neighbours from each sample from a statistical ensemble. This technique has been applied on biomolecular systems for estimating both conformational and translational/rotational entropy. The degrees of freedom which mostly define conformational entropy are torsion angles with their periodicity. In this work, tree structures and algorithms to quickly generate lists of nearest neighbours for periodic and non-periodic data are reviewed and applied to biomolecular conformations as described by torsion angles. The effect of dimensionality, number of samples, and number of neighbours on the computational time is assessed. The main conclusion is that using proper data structures and algorithms can greatly reduce the complexity of nearest neighbours lists generation, which is the bottleneck step in nearest neighbours entropy estimation. Full article
(This article belongs to the Collection Feature Papers in Biophysics)
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<p>Computational times comparison of the all-<span class="html-italic">k</span>-nn algorithms as the number of points <span class="html-italic">n</span> grows. <math display="inline"><semantics> <mrow> <mi>d</mi> <mo>=</mo> <mn>6</mn> </mrow> </semantics></math>, <math display="inline"><semantics> <mrow> <mi>k</mi> <mo>=</mo> <mn>20</mn> </mrow> </semantics></math>, <math display="inline"><semantics> <mrow> <mn>1000</mn> <mo>≤</mo> <mi>n</mi> <mo>≤</mo> </mrow> </semantics></math> 200,000. Double logarithmic scale.</p>
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<p>Computational times comparison of the all-<span class="html-italic">k</span>-nn algorithms as the size of the neighbourhood <span class="html-italic">k</span> grows. <math display="inline"><semantics> <mrow> <mi>n</mi> <mo>=</mo> </mrow> </semantics></math> 100,000, <math display="inline"><semantics> <mrow> <mi>d</mi> <mo>=</mo> <mn>6</mn> </mrow> </semantics></math>, <math display="inline"><semantics> <mrow> <mn>1</mn> <mo>≤</mo> <mi>k</mi> <mo>≤</mo> <mn>50</mn> </mrow> </semantics></math>. Double logarithmic scale.</p>
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<p>Computational times comparison of the all-<span class="html-italic">k</span>-nn algorithms as the number of dimensions <span class="html-italic">d</span> grows. <math display="inline"><semantics> <mrow> <mi>k</mi> <mo>=</mo> <mn>20</mn> </mrow> </semantics></math>, <math display="inline"><semantics> <mrow> <mi>n</mi> <mo>=</mo> </mrow> </semantics></math> 100,000, <math display="inline"><semantics> <mrow> <mn>2</mn> <mo>≤</mo> <mi>d</mi> <mo>≤</mo> <mn>25</mn> </mrow> </semantics></math>. Double logarithmic scale.</p>
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<p>Computational times comparison of the all-<span class="html-italic">k</span>-nn algorithms as the number of dimensions <span class="html-italic">d</span> grows. <math display="inline"><semantics> <mrow> <mi>k</mi> <mo>=</mo> <mn>20</mn> </mrow> </semantics></math>, three different values of <span class="html-italic">n</span> are used to show that the efficiency of the algorithms is lost at about <math display="inline"><semantics> <mrow> <mi>d</mi> <mo>=</mo> <msub> <mo form="prefix">log</mo> <mn>2</mn> </msub> <mrow> <mo>(</mo> <mi>n</mi> <mo>)</mo> </mrow> </mrow> </semantics></math>. Double logarithmic scale.</p>
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19 pages, 3665 KiB  
Article
Multivariate Multiscale Cosine Similarity Entropy and Its Application to Examine Circularity Properties in Division Algebras
by Hongjian Xiao, Theerasak Chanwimalueang and Danilo P. Mandic
Entropy 2022, 24(9), 1287; https://doi.org/10.3390/e24091287 - 13 Sep 2022
Cited by 4 | Viewed by 1597
Abstract
The extension of sample entropy methodologies to multivariate signals has received considerable attention, with traditional univariate entropy methods, such as sample entropy (SampEn) and fuzzy entropy (FuzzyEn), introduced to measure the complexity of chaotic systems in terms of irregularity and randomness. The corresponding [...] Read more.
The extension of sample entropy methodologies to multivariate signals has received considerable attention, with traditional univariate entropy methods, such as sample entropy (SampEn) and fuzzy entropy (FuzzyEn), introduced to measure the complexity of chaotic systems in terms of irregularity and randomness. The corresponding multivariate methods, multivariate multiscale sample entropy (MMSE) and multivariate multiscale fuzzy entropy (MMFE), were developed to explore the structural richness within signals at high scales. However, the requirement of high scale limits the selection of embedding dimension and thus, the performance is unavoidably restricted by the trade-off between the data size and the required high scale. More importantly, the scale of interest in different situations is varying, yet little is known about the optimal setting of the scale range in MMSE and MMFE. To this end, we extend the univariate cosine similarity entropy (CSE) method to the multivariate case, and show that the resulting multivariate multiscale cosine similarity entropy (MMCSE) is capable of quantifying structural complexity through the degree of self-correlation within signals. The proposed approach relaxes the prohibitive constraints between the embedding dimension and data length, and aims to quantify the structural complexity based on the degree of self-correlation at low scales. The proposed MMCSE is applied to the examination of the complex and quaternion circularity properties of signals with varying correlation behaviors, and simulations show the MMCSE outperforming the standard methods, MMSE and MMFE. Full article
(This article belongs to the Special Issue Entropy and Its Applications across Disciplines III)
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<p>Example of composite delay vectors construction in multiscale entropy.</p>
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<p>Choice of parameters in MCSE. (<b>a</b>) Behaviour of multivariate single-scale CSE on the estimation of white Gaussian noise (WGN), as a function of the tolerance, <span class="html-italic">r</span>. The default parameters were set as <span class="html-italic">N</span> = 10,000, <span class="html-italic">M</span> = 2, and <span class="html-italic">L</span> = 1 for all channels. The error bars designate the standard deviation over 10 realizations. (<b>b</b>) The optimal tolerance, <span class="html-italic">r</span>, as a function of the number of variates.</p>
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<p>Behavior of multivariate single-scale SE, FE and CSE as a function of the embedding dimension, <span class="html-italic">m</span>. The default parameters were set as <span class="html-italic">N</span> = 2000, <span class="html-italic">L</span> = [1,1,1], <span class="html-italic">r</span> = 0.45 for multivariate SE/FE, and <span class="html-italic">r</span> = 0.287 for multivariate CSE.</p>
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<p>Behavior of multivariate single-scale SE, FE and CSE as a function of the data length, <span class="html-italic">N</span>. The default parameters were set as <span class="html-italic">M</span> = [2,2,2], <span class="html-italic">L</span> = [1,1,1], <span class="html-italic">r</span> = 0.45 for multivariate SE/multivariate FE, and <span class="html-italic">r</span> = 0.287 for multivariate CSE.</p>
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<p>Complexity profile of MMSE, MMFE, and MMCSE. The default parameters were set as <span class="html-italic">M</span> = [2,2,2], <span class="html-italic">N</span> = 10,000, <span class="html-italic">L</span> = [1,1,1], <span class="html-italic">r</span> = 0.45 for MMSE/MMFE, and <span class="html-italic">r</span> = 0.287 for MMCSE.</p>
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<p>Scatter diagrams of tri-variate (quaternion) input correlated WGN (pure quaternion) with equal powers in the three data channels, but different degrees of correlation among them. Observe an increase in the degree of non-circularity from left to right.</p>
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<p>Behavior of standard MMSE, MMFE, and the proposed MMCSE applied to correlated tri-variate (quaternion) WGN with equal power.</p>
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<p>Scatter diagrams of tri-variate (pure quaternion) input uncorrelated WGN with unequal powers in data channels. Observe the increase in the degree of non-circularity, from the left to the right panel, with the increase in power imbalance between the data channels.</p>
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<p>Behavior of standard MMSE, MMFE, and the proposed MMCSE applied to tri-variate (quaternion) uncorrelated WGN with unequal powers in data channels.</p>
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<p>Scatter diagrams of tri-variate (quaternion) input correlated WGN with unequal power.</p>
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<p>Behavior of standard MMSE, MMFE, and the proposed MMCSE applied to correlated tri-variate (quaternion) WGN with unequal power.</p>
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<p>Heatmap of complexity estimation based on standard multivariate SE, multivariate FE, and the proposed multivariate CSE in a function of varying coefficients <span class="html-italic">p</span> and <span class="html-italic">q</span>.</p>
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<p>Angular density shown as points on the unit circle and angular histogram of bi-variate (complex valued) input correlated WGN with equal powers in data channels. Observe the increase in the degree of complex non-circularity, from left to right.</p>
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<p>Scatter diagrams and entropy-based complexity (non-circularity) estimations of bi-variate input (complex valued) correlated WGN with equal powers in data channels.</p>
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<p>Angular density shown as points on the unit circle and angular histogram of bi-variate (complex valued) input uncorrelated WGN with unequal powers in data channels.</p>
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<p>Scatter diagrams and entropy-based complexity estimations of bi-variate (complex valued) input uncorrelated WGN with unequal powers in data channels.</p>
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<p>Angular density shown as points on the unit circle and angular histogram of bi-variate (complex valued) input correlated WGN with unequal powers in data channels.</p>
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<p>Scatter diagrams and entropy-based complexity estimations of bi-variate (complex valued) input correlated WGN with unequal powers in data channels.</p>
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