Search Results (132)

In this work, the Diffuse Reflectance Infrared Fourier Transform (DRIFT) spectra of 30 specimens of Soft Stone of the Berici Hills (Vicenza, Italy) are analyzed by multivariate tools to characterize their different varieties. This calcareous material shows different characteristics regarding colour, hardness, and type and quantity of included fossils that led to various denominations and classifications. By performing a Principal Component Analysis in the 900–1220 cm⁻¹ spectral range, four main groups could be identified in the dataset investigated: Oligocene stones (White and Coloured Vicenza) and Eocene ones (Yellow and Grey Nanto-like, and Nanto p.d.). The spectral features due to the non-carbonate content of the samples (in particular those of quartz, montmorillonite, kaolinite and sanidine) are discussed and employed to characterize the different groups. An appropriate characterization of the three most represented groups is then proposed by means of a Soft Independent Modelling of Class Analogy (SIMCA). This model also proved useful to get information on the samples left out (the Nanto p.d. sample and the five with hybrid characteristics, Grigio Alpi and Pietra del Mare). Full article

Existing research on the landscape patterns of urban parks and green spaces demonstrates a disproportionate focus across tiers within China’s urban hierarchy. Numerous studies have concentrated on economically developed first-tier cities, such as Beijing, Shanghai, and Guangzhou. In contrast, medium-to-large non-first-tier cities, especially provincial capitals and emerging cities within the first- and second tiers, have been relatively understudied, although they have received increasing attention in recent years. This bias extends regionally, with studies predominantly examining cities in the more developed central and eastern regions, while less-developed areas and lower-tier cities receive significantly less attention. This study tracks changes in park quantity, spatial concentration, patch structure and driver associations at three planning-related time points. Shenyang provides a distinct cold-region and old industrial city case, shaped by long winters, industrial renewal and outward urban growth. Furthermore, to inform park and green-space planning in Northeast China’s cold-climate cities, exemplified here by Shenyang, a major metropolis with a monsoon-influenced humid continental climate (Köppen Dwa), long cold winters, and relatively short warm summers, we document a shift in park distribution from the urban core to peripheral areas. Based on park vector layers reconstructed from planning documents, remote sensing interpretation and field verification, this study combined spatial analysis, landscape metric calculation and driver-association modeling. ArcGIS Pro was used to identify changes in distribution centers, directional extension and local clustering; FRAGSTATS 4.2 was used to calculate park landscape metrics; and SIMCA-P 14.1 was used to examine the statistical associations between selected landscape indicators and potential driving variables. The results show that the number and total area of parks in central Shenyang increased substantially from 2000 to 2024. Spatially, park distribution became less concentrated in the traditional inner city, while new clusters gradually appeared in peripheral districts and newly developed urban areas. The old urban core remained important, but its dominance weakened as park provision expanded outward. The landscape metric results further indicate that park expansion was accompanied by more irregular patch forms, stronger fragmentation and declining structural continuity. The driver association analysis suggests that climate conditions, population change, industrial restructuring, real estate investment, road construction and urban greening policies were related to different aspects of park landscape change. These associations should be interpreted as statistical relationships rather than direct causal effects. Overall, this study clarifies the spatial restructuring of park green spaces in a cold-region old industrial city and provides planning evidence for improving park connectivity, coordinating green space expansion with urban construction and supporting sustainable park system development in Northeast China. Full article

Canestrato di Castel del Monte (CCM) is a traditional sheep cheese from the Abruzzo region of Italy, strongly linked to local pastoral practices and characterized by high cultural and commercial value. Ensuring its authenticity is therefore essential to protect both producers and consumers. In this study, Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) spectroscopy combined with chemometric modelling was investigated for the classification of traditional sheep cheeses. A dataset of approximately 2000 spectra obtained from Canestrato di Castel del Monte (CCM), low-ripening CCM, and Pecorino Toscano was analyzed using different modelling strategies. Partial Least Squares Discriminant Analysis (PLS-DA) and Sequential Preprocessing through Orthogonalization combined with Linear Discriminant Analysis (SPORT-LDA) were first applied to simultaneously separate the three categories. Subsequently, a class-modelling approach based on Soft Independent Modelling of Class Analogy (SIMCA) was used to authenticate CCM and low-ripening cheeses. The discriminant models achieved excellent classification performance: accuracies close to 100% for CCM and low-ripening CCM and around 95% for Pecorino Toscano. SIMCA provided reliable rejection of non-target samples, although with lower sensitivity compared to discriminant approaches. Overall, the results demonstrate that ATR-FTIR spectroscopy coupled with appropriate chemometric modelling represents a powerful strategy for the authentication and classification of traditional sheep cheeses. Full article

The identification/classification of textile fibres is essential in manufacturing, forensic science, cultural heritage preservation, and recycling. Conventional methods, including solubility tests, optical microscopy, and chromatographic techniques, are often destructive, labour-intensive, and limited in scope. Vibrational spectroscopy, particularly near-infrared (NIR), Fourier-transform infrared (FTIR), and Raman spectroscopy, has emerged as a rapid, non-destructive, and accurate alternative for fibre analysis. However, multi-composition textiles, dyes, finishing agents, and ageing effects frequently cause overlapping spectral features, hampering direct interpretation. This review examines the combined use of vibrational spectroscopy and chemometrics for textile fibre discrimination. It critically evaluates the performance of different spectroscopic techniques in classifying natural, synthetic, and blended fibres. The role of multivariate analysis methods, such as PCA, PLS, LDA, SIMCA, and machine learning algorithms, in improving spectral interpretation and classification accuracy is highlighted. Key factors affecting model robustness, including spectral pre-processing, sample heterogeneity, moisture, and colour, are also discussed. The integration of spectroscopy with chemometrics provides a robust, scalable, and sustainable solution for fibre identification, supporting quality control, fraud detection, and circular economy initiatives. This approach demonstrates significant potential for both research and industrial applications. Full article

Reliable identification of weed species is essential for effective and sustainable weed management. In this study, we explored the use of hyperspectral imaging to distinguish nine weed species based on their spectral signatures. Although the species showed similarities in their spectral curves due to comparable growing conditions, clear differences emerged related to morphological traits and pigment composition. We analysed the spectral data using five classification algorithms: Random Forest, Support Vector Machine, Artificial Neural Network, Maximum Entropy, and SIMCA. Model performance was assessed using per-class and overall accuracy. Random Forest outperformed the other methods, achieving 93.5% accuracy despite limited and imbalanced training data. This work contributes to the development of a spectral library for weed species and demonstrates the value of machine learning for species identification across different crops and environmental conditions. Expanding such spectral databases can enhance the speed and accuracy of weed monitoring, reduce herbicide reliance, and reduce environmental impact. The proposed approach shows strong potential for integration into precision agriculture and agroecological monitoring systems, supporting more efficient and environmentally responsible farmland management. Full article

Background/Objectives: Oxidative stress and iron overload remodel erythrocyte membranes in β-thalassemia, but their systemic metabolic correlates are not well defined. We applied untargeted metabolomics to identify serum biomarkers reflecting these pathophysiological processes. Methods: Thirty-one adults with β-thalassemia [18 transfusion-dependent (TDT), 13 non-transfusion-dependent (NTD)] and 8 age/sex-matched healthy controls were studied. Fasting serum was profiled using untargeted UHPLC–Orbitrap MS. Multivariate modeling (SIMCA-P) and FDR-controlled univariate statistics identified discriminant features, followed by pathway enrichment analysis. Associations with clinical variables (chelation regimen, ferritin, cardiac MRI T2*, and liver iron concentration) were examined. Results: A total of 183 metabolites were detected; versus controls, 124 were decreased, 54 increased, and 5 remained unchanged in patients. Key discriminants included lysophosphatidylcholines (LysoPC 18:1, 18:3), polyunsaturated fatty acid (PUFA)-bearing phosphatidylcholines (PC 20:4/18:0, PC 18:0/20:4), conjugated bile acids (glycocholic acid, glycochenodeoxycholic acid, and glycoursodeoxycholic acid), and bilirubin. Pathway analysis revealed significant enrichment (FDR-corrected) in linoleic acid metabolism (q = 0.024, impact = 1.000) and arachidonic acid metabolism (q = 0.022, impact = 0.433), with supportive nominal signals from glycerophospholipid (impact = 0.401) and porphyrin/heme (impact = 0.242) pathways. No significant metabolic differences were observed between TD and NTD patients. Conclusions: β-thalassemia serum metabolomics reflects oxidative membrane lipid remodeling with a prominent PLA₂/LysoPC–arachidonic axis and evidence of heme turnover and altered bile-acid signaling. These data propose a practical biomarker panel-LysoPCs, arachidonic acid-enriched PCs, and conjugated bile acids-warranting targeted validation alongside conventional clinical parameters for disease monitoring and therapeutic assessment. Full article

Table grapes are commonly consumed fresh, and their market value is largely determined by ripeness, grape color, mineral composition, and variety-specific aroma. This study integrated physicochemical ripening indicators (°Brix%, pH, titratable acidity, maturity index), CIELAB color parameters measured on the outer skin and inner sections, multi-element mineral profiling following microwave-assisted digestion (ICP-MS), and volatile organic compound (VOC) profile by HS-SPME/GC-MS to characterize five table grape varieties (Thompson Seedless, Isabella, Mevlana, Pepita Alfonso, and Red Globe). Significant differences in ripeness were found among the varieties (p < 0.01). Isabella had the highest soluble solids content (22.91 °Brix%), while Pepita Alfonso had the highest maturity index (79.89) and the lowest titratable acidity (0.22%). Color measurements also showed significant differences among the varieties (p < 0.01). Thompson Seedless exhibited the highest peel lightness/yellowness and chroma values, while Pepita Alfonso and Red Globe had a darker, lower chroma profile. Color index values differed between the peel and the inner cross-section depending on the variety (p < 0.01). Mineral composition was found to be variety-specific (p < 0.01). The dominant macroelements among the samples were K, P, and Mg, and statistically significant differences were also determined in trace elements (p < 0.01). A total of 42 volatile organic compounds (VOCs) were identified. Aldehydes were dominant in the volatile fraction (39.07–64.96%), nonanal contributed a significant percentage, and terpenoids (floral aroma note) were found in the highest percentage in the Isabella variety (28.87%). PCA applied to the integrated physicochemical, color, and mineral dataset enabled the clear discrimination of the five table grape cultivars. Pepita Alfonso was positioned toward positive PC2, and Red Globe occupied the opposite segment. Thompson Seedless and Isabella were separated mainly along PC1, while Mevlana showed an intermediate profile. SIMCA class-distance results confirmed the visual separation. All pairwise interclass distances were above the decision threshold (ICD > 3), ranging from 62,922 (Red Globe–Mevlana) to 806,425 (Isabella–Pepita Alfonso). Findings indicated robust cultivar-level classification for authenticity and quality control purposes. Overall, the integrated multi-domain approach is considered to provide a solid foundation for variety differentiation and quality-oriented harvesting and market management. Full article

Black pepper is the most widely used spice crop globally and has significant economic value, making it a target for economically motivated adulteration. A wide range of organic and inorganic bulking materials has been used as adulterants in black pepper. Development of rapid non-targeted screening methods for use at different stages of the black pepper supply chain is extremely important for the identification and prevention of evolving fraudulent practices. This study has assessed the potential of benchtop Fourier Transform infrared with attenuated total reflectance (FTIR-ATR), benchtop Fourier Transform near-infrared (FT-NIR), and two handheld NIR spectrometers, coupled with chemometrics, for the discrimination of black pepper (Piper nigrum), pepper from other species and genera (non-Piper nigrum) and a broad range (n = 27) of endogenous and exogenous adulterants. Spiked samples were prepared to imitate pepper adulteration with seven different adulterants at five levels of adulteration (5%, 25%, 50%, 75%, 95% w/w). Orthogonal partial least squares discriminant analysis (OPLS-DA) achieved 100% total prediction accuracy for both FTIR-ATR and FT-NIR in differentiating authentic Piper nigrum and adulterant samples. The handheld microNIR 1700ES resulted in a 91.30% correct classification rate, while the SCiO model achieved 86.96% prediction accuracy. Detection of black pepper adulteration with multiple adulterants was performed using data-driven soft independent modelling of class analogy (DD-SIMCA). The highest performance of the DD-SIMCA model was achieved by FTIR-ATR (100% sensitivity and 100% specificity) followed by FT-NIR (98% sensitivity and 99% specificity). The handheld microNIR 1700ES resulted in 95% sensitivity and 90% specificity. This study demonstrated that FTIR-ATR and FT-NIR, coupled with DD-SIMCA, can effectively detect black pepper adulteration with multiple endogenous and exogenous adulterants. The handheld NIR (microNIR1700ES) clearly demonstrated the potential for rapid and effective verification of Piper nigrum authenticity outside the laboratory. Full article

Non-destructive estimation of high-temperature stress effects on tobacco plants is crucial for both scientific research and practical applications. Normalized difference vegetation index (NDVI), chlorophyll index, and spectra in the range of 900–1700 nm of Burley, Oriental, and Virginia tobacco plants under control and high-temperature stress conditions were measured using portable instruments. NDVI and chlorophyll index measurements indicate that young leaves of all tobacco types are tolerant to high temperatures. In contrast, the older leaves (the fifth leaf) showed increased sensitivity to heat stress. The chlorophyll content of these leaves decreased by 40 to 60% after five days of stress, and by the seventh day, the reduction reached 80% or more in all plants. The vegetative index of the fifth leaf also decreased on the seventh day of stress in all tobacco types. Differences in near-infrared spectra were observed between control, stressed, and recovered plants, as well as among different stress days, and among tobacco lines. The most significant differences were in the 1300–1500 nm range. The first characterization of heat-induced changes in the molecular structure of water in tobacco leaves using an aquaphotomics approach was conducted. Models for determining days of high-temperature treatment based on near-infrared spectra achieved a standard error of cross-validation (SECV) from 0.49 to 0.62 days. The total accuracy of the Soft Independent Modeling of Class Analogy (SIMCA) classification models of control, stressed, and recovered plants ranged from 91.0 to 93.6% using leaves’ spectra of the first five days of high-temperature stress, and from 90.7 to 97.7% using spectra of only the fifth leaf. Similar accuracy was obtained using Partial Least Squares–Discriminant Analysis (PLS-DA). Near-infrared spectroscopy and aquaphotomics can be used as a fast and non-destructive approach for early detection of stress and additional tools for investigating high-temperature tolerance in tobacco plants. Full article

Dendrobium officinale is a valuable medicinal and edible homologous health food. It has immunomodulatory, antioxidant, and metabolism-regulating properties. However, its adulteration is widespread, seriously compromising product quality and safety. Traditional adulteration detection methods are complex, costly, and time-consuming, making it urgent to establish a rapid and non-destructive detection approach. This study developed a rapid identification and quantification method for adulterated D. officinale. The method combined near-infrared (NIR) spectroscopy with data-driven soft independent modeling of class analogy (DD-SIMCA) and partial least squares regression (PLSR) models. PCA, PLS-DA, and OPLS-DA were first used to visualize sample clustering and group differences. DT, SVM, ANN, and NB were used for classification. DD-SIMCA and PLSR were used for one-class modeling and quantitative analysis. Raw spectral data were preprocessed using multiplicative scatter correction (MSC), the standard normal variate (SNV), the first derivative, and Savitzky–Golay smoothing. In the identification analysis, the DD-SIMCA model achieved 100% sensitivity and 100% specificity in the validation set. Its overall accuracy in the independent test set was 99.2%, demonstrating excellent discrimination performance. In addition, SVM combined with NIR also achieved good accuracy. In the quantitative analysis of adulteration, the PLSR model predicted different adulteration levels. Most calibration and validation sets showed R² values above 0.99 and RMSE values below 0.05, indicating excellent predictive performance. The results indicate that NIR combined with DD-SIMCA and PLSR can achieve rapid identification and accurate quantification of adulterated D. officinale samples. This approach provides strong support for quality control and regulatory supervision of high-value health foods. Full article

This study aimed to characterize the physicochemical and functional properties of bovine milk from four districts (Acraquia, Ahuaycha, Pampas, and Daniel Hernández) of the Pampas Valley, Tayacaja province, Huancavelica (Peru), and assess its geographical traceability using vibrational spectroscopy and chemometric tools. Milk samples were analyzed for composition (fat, protein, lactose, salts), fatty acid profile, total phenolic compounds (TPC), antioxidant capacity (AC), and spectral features using mid-infrared (MIR) and Raman spectroscopy. The results revealed significant compositional differences among localities, particularly in fat, protein, and salt content, with Daniel Hernández milk showing higher nutritional density. The fatty acid profile, although statistically similar across districts, highlighted a favorable nutritional composition dominated by oleic, palmitic, and stearic acids. TPC and AC values were homogeneous among districts, reflecting similar feeding and management practices. Molecular vibration analysis via MIR and Raman spectroscopy allowed for the identification of key biochemical differences, particularly in lipid and carbohydrate regions. SIMCA classification models, based on MIR spectral data, successfully discriminated samples by origin with Inter-Class Distance (ICD) values exceeding 3, confirming statistically significant separation. Discriminating power plots revealed that proteins (amide I), lactose (C–O, C–C), and lipid-associated bands (C=O, CH₂) were major contributors to class differentiation. These findings demonstrate the effectiveness of combining spectroscopic and chemometric approaches to trace the geographical origin of milk and provide scientific support for potential quality labeling systems. This methodology contributes to ensuring product authenticity, promoting regional value-added dairy production, and supporting sustainable rural development in high-Andean ecosystems. Full article

This study explores the application of Mid-Infrared (MIR) and Near-Infrared (NIR) spectroscopy combined with various multivariate calibration techniques to detect the presence of cannabis in tobacco samples and tobacco in herbal smoking products. Both MIR and NIR spectra were recorded for self-prepared samples, followed by data exploration using Principal Component Analysis (PCA) and Hierarchical Clustering Analysis (HCA), and the calculation of binary classification models with Soft Independent Modelling of Class Analogy (SIMCA) and Partial Least Squares-Discriminant Analysis (PLS-DA). PCA demonstrated a clear differentiation between tobacco samples containing and not containing cannabis. On the other hand, based on PCA, only NIR was able to distinguish herbal smoking products adulterated and not adulterated with tobacco. HCA further clarified these results by revealing distinct clusters within the data. Modelling results indicated that MIR and NIR spectroscopy, particularly when paired with preprocessing techniques like Standard Normal Variate (SNV) and autoscaling, demonstrated high classification accuracy in SIMCA and PLS-DA, achieving correct classification rates of 90% to 100% for external test sets. Comparison of MIR and NIR revealed that NIR spectroscopy resulted in slightly more accurate models for the screening of tobacco samples for cannabis and herbal smoking products for tobacco. The developed approach could be useful for the initial screening of tobacco samples for cannabis, e.g., in a night life setting by law enforcement, but also for inspectors visiting shops selling tobacco and/or herbal smoking products. Full article

Ensuring the authenticity of meat products is a critical issue for consumer protection, regulatory compliance, and the integrity of local food systems. In this study, attenuated total reflectance Fourier-transform infrared (ATR-FTIR) spectroscopy combined with chemometric and machine learning models was applied to differentiate Maltese from non-Maltese pork. Spectral datasets were subjected to a range of preprocessing techniques, including Savitzky–Golay first and second derivatives, detrending, orthogonal signal correction (OSC), and standard normal variate (SNV). Linear methods such as principal component analysis–linear discriminant analysis (PCA-LDA), the soft independent modeling of class analogy (SIMCA), and partial least squares regression (PLSR) were compared against nonlinear approaches, namely support vector machine regression (SVMR) and artificial neural networks (ANNs). The results revealed that derivative preprocessing consistently enhanced spectral resolution and model robustness, with the fingerprint region (1800–600 cm⁻¹) yielding the highest discriminative power. While PCA-LDA, SIMCA, and PLSR achieved high accuracy, SVMR and ANN models provided a superior predictive performance, with accuracies exceeding 0.99 and lower misclassification rates under external validation. These findings highlight the potential of FTIR spectroscopy combined with nonlinear chemometrics as a rapid, non-destructive, and cost-effective strategy for meat authentication, supporting both consumer safety and sustainable food supply chains. Full article

Geographical origin authentication of agrifood products is essential for ensuring their quality, preventing fraud, and maintaining consumers’ trust. In this study, we used proton nuclear magnetic resonance (¹H NMR) and excitation–emission matrix (EEM) fluorescence spectroscopy combined with chemometric methods for the geographical origin characterization of olive drupes and leaves from different Tuscany subregions, where olive oil production is relevant. Single-block approaches were implemented for individual datasets, using principal component analysis (PCA) for data visualization and Soft Independent Modeling of Class Analogy (SIMCA) for sample classification. ¹H NMR spectroscopy provided detailed metabolomic profiles, identifying key compounds such as polyphenols and organic acids that contribute to geographical differentiation. EEM fluorescence spectroscopy, in combination with Parallel Factor Analysis (PARAFAC), revealed distinctive fluorescence signatures associated with polyphenolic content. A mid-level data fusion strategy, integrating the common dimensions (ComDim) method, was explored to improve the models’ performance. The results demonstrated that both spectroscopic techniques independently provided valuable insights in terms of geographical characterization, while data fusion further improved the model performances, particularly for olive drupes. Notably, this study represents the first attempt to apply EEM fluorescence for the geographical classification of olive drupes and leaves, highlighting its potential as a complementary tool in geographic origin authentication. The integration of advanced spectroscopic and chemometric methods offers a reliable approach for the differentiation of samples from closely related areas at a subregional level. Full article

The mineral composition of table salt can be indicative of its origin. This work evaluated the possibility of identifying the origin of salt from four countries: Brazil, Spain, France, and Portugal. Eight metals were quantified through flame atomic absorption/emission spectroscopy (FAAS). The possibility of using portable near-infrared spectroscopy (NIR) as a faster and lower-cost alternative for identifying salt provenance was also evaluated. The content of Ca, Mg, Fe, Mn, and Cu was identified as possible markers to differentiate the salt origin. One-class classifiers using FAAS data and DD-SIMCA could discriminate the salt origin with few misclassifications. For NIR spectroscopy, it was possible to highlight the importance of controlling the humidity and granulometry before the spectra acquisition. After drying and milling the samples, it was possible to discriminate between samples based on the interaction between the water of hydration and the presence of the cations in the sample. The Mg, Mn, and Cu are important in identifying the origin of salt using NIR spectra. The DD-SIMCA model using NIR spectra could classify the origin with the same performance as observed in FAAS. However, it is important to emphasize that NIR spectroscopy requires less sample preparation, is faster, and has low-cost instrumentation. Full article