Multivariate Statistical Analysis Research Articles

Ecological and Health Risk Assessment of Heavy Metals in Groundwater within an Agricultural Ecosystem Using GIS and Multivariate Statistical Analysis (MSA): A Case Study of the Mnasra Region, Gharb Plain, Morocco

Assessing groundwater quality is essential for ensuring the sustainability of agriculture and ecosystems. This study evaluates groundwater contamination by heavy metals (HMs) using GIS approaches, multivariate statistical analysis (MSA), pollution indices (heavy metal pollution index (HPI), metal index (MI), degree of contamination (Cd), ecological risk index (ERI), and pollution index (PI)), and human health risk assessment (HHRA). The results revealed significant variations in heavy metal concentrations across the study area, with the highest concentrations found in the southern and southeastern parts, characterized by intense agricultural activities and uncontrolled landfills. Statistical analyses indicated both natural and anthropogenic sources of contamination. Pollution indices showed medium to high water pollution levels, with HPI values ranging from 20.23 to 128.60, MI values from 3.34 to 12.17, and Cd values from 2.90 to 11.73, indicating varying degrees of contamination. ERI values suggested a low ecological risk across all samples. However, health risk assessments highlighted significant non-carcinogenic and carcinogenic risks, particularly for children, with TCR values for some heavy metals like Ni and Cr exceeding safe limits, indicating potential health hazards. The findings provide a valuable framework for policymakers to develop targeted strategies for mitigating groundwater contamination and ensuring sustainable water quality management.

Comprehensive exploration of a traditional Chinese medicinal plant of Magnolia officinalis based on high-coverage mass spectrometry and multidimensional chemical-biological analysis

Magnolia bark is a traditional Chinese medicine used for hypoglycaemia. With the widespread use of Magnolia bark, its resources are facing a serious shortage. To address this issue, a strategy based on high-coverage mass spectrometry (HCMS) and multidimensional chemical-biological analysis (MCBA) was proposed for the comprehensive exploration of Magnolia officinalis which is the main source of Magnolia bark. The strategy is divided into three main steps. In the first step, the stem bark, stem xylem, root bark, root xylem, leaf and rootlet of Magnolia officinalis were comprehensively analyzed using high-coverage mass spectrometry. In the second step, multivariate statistical analysis was used to explore the heterogeneity of the six parts and detect differential chemical components. In the third step, a combination of experimental screening and molecular docking was used to explore α-glucosidase inhibitors from Magnolia officinalis. Multidimensional chemical-biological analysis (MCBA) of Magnolia officinalis was achieved by combining the last two steps. Finally, a total of 103 compounds were identified from the whole plant of Magnolia officinalis. Differential components of stem bark, stem xylem, leaf, root bark, root xylem and rootlet were systematically revealed. A pair of positional isomers, namely magnolol and honokiol, were found to be α-glucosidase inhibitors. The activity of their combination is superior to that of each single compound, indicating that magnolol and honokiol are in a synergistic relationship. This strategy contributes to comprehensive exploitation of functional plants and effective alleviation of resource shortage. This study also provides a research paradigm for other similar traditional Chinese medicinal plants.

Application of microdialysis combined with lipidomics to analyze fatty acid metabolic changes in the disease process of rheumatoid arthritis

Rheumatoid arthritis (RA) is a metabolically active disease, with shifts in fatty acid metabolism during disease progression profoundly affecting the systemic inflammatory response. Altered fatty acid biomarker metabolism may be a key target for the treatment of RA. To investigate the changes of fatty acid metabolism in RA, collagen-induced arthritis (CIA) model was established. Microdialysis sampling was utilized to overcome the characteristic of occlusive joint cavity in vivo synovial fluid (SF) sampling. Lipidomic methods were established with the UHPLC-Orbitrap Exploris120 platform, and lipid measurements were performed on serum and SF samples. Then, multivariate statistical analyses were performed to detect changes in lipid metabolites induced by CIA. Consequently, a total of 22 potential biomarkers associated with differential fatty acids were screened and identified in serum, and 13 were identified in SF. Notably, alterations were observed in metabolites such as Hexadecanoic acid, Octadecanoic acid, Arachidonic acid, (+/-)11,12-EpETrE, DHA, DPA, Myristic acid, Suberic acid, and others. This study explored a new mechanism of the RA disease process from the perspective of fatty acid metabolism. It provided a new strategy for experimental research on determining the optimal time for establishing CIA model and screening clinical diagnostic biomarkers.

Proteomic analysis revealed gender-related differences in the skin mucus proteome of discus fish (Symphysodon haraldi) during the parental and non-parental care periods

The discus fish, Symphysodon spp., a South American cichlid, has a unique parental care behavior where fry bite on parental skin mucus after hatching. In this study, we used LC-MS/MS technique to compare the skin mucus proteome composition of male or female discus fish during parental and non-parental care periods. By multivariate statistical analysis, we found clear separations between different periods and between different sexes of mucus proteome. Compared with non-parental female fish, parental female fish had 283 up-regulated and 235 down-regulated expressed proteins. Compared with non-parental male fish, parental male fish had 169 up-regulated and 120 down-regulated expressed proteins. The differentially expressed proteins for male fish were enriched in sulfur relay system, mucin type O-glycan biosynthesis and antigen processing and presentation pathways, while those for female fish were enriched in sulfur relay system, steroid biosynthesis and complement and coagulation cascades pathways. During the parental care, both male and female discus showed an enhanced lipid metabolism, producing more phospholipids and cholesterol. The difference is that male discus had increased tricarboxylic acid cycle producing more energy during the parental care, while females produced more nucleotides especially guanylic acid. Our study could provide new insights into the understanding of the unique mucus supply behavior of discus fish based on proteomic change.

Untargeted Blood Lipidomics Analysis in Critically Ill Pediatric Patients with Ventilator-Associated Pneumonia: A Pilot Study.

This study aims to explore the diagnostic potential of blood lipid profiles in suspected ventilator-associated pneumonia (VAP). Early detection of VAP remains challenging for clinicians due to subjective clinical criteria and the limited effectiveness of current diagnostic tests. Blood samples from 20 patients, with ages between 6 months and 15 years, were collected at days 1, 3, 6, and 12, and an untargeted lipidomics analysis was performed using a Ultra high Pressure Liquid Chromatography hyphenated with High Resolution Mass Spectrometry UPLC-HRMS (TIMS-TOF/MS) platform. Patients were stratified based on modified pediatric clinical pulmonary index score (mCPIS) into high (mCPIS ≥ 6, n = 12) and low (mCPIS < 6, n = 8) VAP suspicion groups. With the untargeted lipid profiling, we were able to identify 144 lipid species from different lipid groups such as glycerophospholipids, glycerolipids, and sphingolipids, in the blood of children with VAP. Multivariate and univariate statistical analyses revealed a distinct distribution of blood lipid profiles between the studied groups, indicating the potential utility of lipid biomarkers in discriminating VAP presence. Additionally, specific lipids were associated with pharyngeal culture results, notably the presence of Klebsiella pneumoniae and Staphylococcus aureus, underscoring the importance of lipid profiling in identifying the microbial etiology of VAP.

HS-SPME-GC-MS untargeted metabolomics reveals key volatile compound changes during Liupao tea fermentation

This study used headspace solid-phase microextraction-gas chromatography–mass spectrometry and multivariate statistical analysis to comprehensively analyze the volatile components in Liupao tea samples throughout fermentation. In total, 1009 volatile organic compounds were detected and identified, including terpenoids, heterocyclic compounds, esters, ketones, hydrocarbons, alcohols, aromatics, and acids. Principal component and hierarchical cluster analyses, characterize the volatile components of Liupao tea samples were characterized at various fermentation stages. Orthogonal partial least squares discriminant analysis identified 248 differentiating compounds (VIP ≥ 1, P < 0.05, and |Log2FC| ≥ 1.0) during fermentation. K-means clustering analysis showed that 11 metabolites increased significantly throughout the fermentation process, whereas 31 metabolites decreased continuously. Annotation of these differential compounds revealed significant changes in sensory flavor characteristics in “green, sweet, fruity, floral, and woody” flavors. The results demonstrated significant variations in the volatile components of Liupao tea fermentation, along with notable changes in flavor characteristics.

The aroma formation from fresh tea leaves of Longjing 43 to finished Enshi Yulu tea at an industrial scale.

Enshi Yulu tea (ESYL) is the most representative of steamed green tea in China, but its aroma formation in processing is unclear. Thus, the ESYL volatiles during the whole industrial processing were investigated using headspace solid-phase microextraction coupled with gas chromatography-mass spectrometry. A total of 134 volatiles were identified. Among these, 31 differential volatiles [P < 0.05 and variable importance in projection (VIP) > 1] and 25 key volatiles [relative odor activity value (rOAV) and/or the ratio of each rOAV to the maximum rOAV (ROAV) > 1.0] were screened out, wherein β-ionone and nonanal were the most key odorants. Besides, the sensory evaluation combined with multivariate statistical analysis of volatiles pinpointed spreading, fixation, first drying, and second drying as the key processing steps that have a pronounced influence on the aroma quality of ESYL. Furthermore, the oxidative degradation of unsaturated fatty acids, synthesis of monoterpenes, and degradation of carotenoids were the main metabolic pathway for the formation of key odorants. The study provides comprehensive insights into the volatile characteristics during the industrial processing of ESYL and promote our understanding of the aroma formation in steamed green teas. © 2024 Society of Chemical Industry.

Multivariate statistical analysis and bespoke deviation network modeling for geochemical anomaly detection of rare earth elements

Rare earth elements (REEs), a significant subset of critical minerals, play an indispensable role in modern society and are regarded as “industrial vitamins,” making them crucial for global sustainability. Geochemical survey data proves highly effective in delineating metallic mineral prospects. Separating geochemical anomalies associated with specific types of mineralization from the background reflecting geological processes has long been a significant subject in exploration geochemistry. The processing of high-dimensional, non-linear geochemical survey data necessitates a systematic framework to address common issues, including missing values, the closure effect, the selection of appropriate multivariate analysis methods, and anomaly detection techniques in order to detect geochemical anomalies associated with mineral occurrences. The Curnamona Province in South Australia is considered an emerging REE province with significant REE mineralization potential. In this study, we use data from this region to evaluate the performance of a novel machine learning-based framework that incorporates data pre-processing, multivariate statistical analysis, and anomaly recognition to address challenges such as missing data, noise interference, data imbalance and high non-linearity. We utilize lithogeochemical data to map potential greenfield regions of REE mineralization. The primary advantages of our framework lie in its provision of an effective random forest-based data imputation method, utilization of isometric log-ratio transformation to eliminate the closure effect, and reduction of the impact of outliers on data interpretation through robust principal component analysis. Additionally, the framework utilizes a deviation network to learn anomaly scores from complex, non-linear data under imbalanced data conditions, identifying geochemical anomalies associated with REE occurrences by leveraging prior knowledge rather than those caused by data noise or anthropogenic factors. The anomalous areas identified by this framework delineate all known REE deposits and extend to the surrounding regions. Furthermore, a close spatial coupling relationship exists between these strongly anomalous areas and the felsic granite intrusions. The comprehensive workflow for processing geochemical data proposed in this study can effectively address common challenges in the geochemical exploration of critical minerals. The identified geochemical anomalies can provide important clues for subsequent exploration.

Assessment of Saliva and Urine Performance for Antimalarial Drug Resistance Molecular Markers Study

&amp;lt;i&amp;gt;Background&amp;lt;/i&amp;gt;: The malaria diagnostic tools developed to date require blood to be taken. However, certain groups in the population are reluctant to take blood samples because of their cultural habits (blood taboo), or because of the fear associated with the trauma of the injection, especially when the sample is taken repeatedly. Saliva and urine, which are not very invasive to collect, have not been widely used for malaria diagnosis. The aim of this study is to assess the performance of saliva and urine in detecting molecular markers of &amp;lt;i&amp;gt;Plasmodium falciparum &amp;lt;/i&amp;gt;resistance to antimalarial drugs. &amp;lt;i&amp;gt;Methodology&amp;lt;/i&amp;gt;: Blood, urine and saliva samples were collected in three different localities from 94 patients over 2 years of age with microscopically confirmed &amp;lt;i&amp;gt;Plasmodium falciparum &amp;lt;/i&amp;gt;uncomplicated malaria. &amp;lt;i&amp;gt;P. falciparum &amp;lt;/i&amp;gt;genomic DNA (Deoxyribonucleic acid) was then extracted and amplified using primers specific for the &amp;lt;i&amp;gt;Pfcrt (Plasmodium falciparum Chloroquine Resistance Transporter), Pfdhfr (Plasmodium falciparum dihydrofolate reductase) &amp;lt;/i&amp;gt;and &amp;lt;i&amp;gt;PfK13 propeller (Plasmodium falciparum Kelch13 propeller) &amp;lt;/i&amp;gt;genes. The amplification products were processed by electrophoresis and analyzed against blood, saliva and urine samples. A multivariate statistical analysis in R programming environment was performed aiming to assess the performance of blood, saliva and urine samples in detecting molecular markers of &amp;lt;i&amp;gt;P. falciparum &amp;lt;/i&amp;gt;resistance. &amp;lt;i&amp;gt;Results&amp;lt;/i&amp;gt;: Agarose gel electrophoresis of the amplification products of each gene detected the &amp;lt;i&amp;gt;Pfcrt &amp;lt;/i&amp;gt;genes at 80.85% (76/94), &amp;lt;i&amp;gt;Pfdhfr &amp;lt;/i&amp;gt;at 95.74% (90/94) and &amp;lt;i&amp;gt;PfK13 Propeller &amp;lt;/i&amp;gt;at 98.93% (93/94) in blood. In saliva, gene detection levels were 50% (47/94), 69.14% (65/94) and 4.26% (4/94) respectively for the &amp;lt;I&amp;gt;K13&amp;lt;/I&amp;gt; propeller, &amp;lt;i&amp;gt;Pfdhfr&amp;lt;/i&amp;gt; and &amp;lt;i&amp;gt;Pfcrt&amp;lt;/i&amp;gt; genes. Unlike the &amp;lt;i&amp;gt;Pfcrt &amp;lt;/i&amp;gt;gene, which was not detected, 45.74% (43/94) and 38.30% (36/94) of &amp;lt;i&amp;gt;PfK13&amp;lt;/i&amp;gt; Propeller and &amp;lt;i&amp;gt;pfdhfr&amp;lt;/i&amp;gt; genes respectively were detected in urine. Taking blood as the reference biological sample, statistical analysis showed that unlike urine, saliva exhibited a detection performance for molecular markers of antimalarial drug resistance (&amp;lt;i&amp;gt;pfcrt,&amp;lt;/i&amp;gt; &amp;lt;i&amp;gt;pfdhfr&amp;lt;/i&amp;gt;, &amp;lt;i&amp;gt;pfK13&amp;lt;/i&amp;gt; propeller) close to that of blood (p &amp;lt; 0.05). The performance of saliva and urine was also assessed on the basis of the detection of the molecular markers &amp;lt;i&amp;gt;pfdhfr&amp;lt;/i&amp;gt;, &amp;lt;i&amp;gt;pfcrt &amp;lt;/i&amp;gt;and &amp;lt;i&amp;gt;pfK13 &amp;lt;/i&amp;gt;using ROC (&amp;lt;i&amp;gt;receiver operational characteristic&amp;lt;/i&amp;gt;) analysis. The data revealed a high sensitivity of saliva compared with urine in the detection of the &amp;lt;i&amp;gt;pfdhfr&amp;lt;/i&amp;gt;, &amp;lt;i&amp;gt;pfcrt &amp;lt;/i&amp;gt;and &amp;lt;i&amp;gt;pfK13 propeller &amp;lt;/i&amp;gt;genes. &amp;lt;i&amp;gt;Conclusion&amp;lt;/i&amp;gt;: The levels of detection of molecular markers of antimalarial drug resistance studied in saliva are close to those in blood. Saliva is a high-performance biological product that could potentially be used as an alternative non-invasive sample for the study of molecular markers of Plasmodium falciparum resistance to antimalarial drugs.

Investigation of the quality of the groundwater and the nitrate pollution hazards to human health in the desert region of Algeria

Groundwater in the desert zone is important for supporting all life forms in these regions. This research focused on analyzing the quality of groundwater and the threats posed by nitrate contamination in the Continental Intercalary Aquifer (CI) in the Adrar region. Twenty-five groundwater samples were collected and assessed for pH, electrical conductivity, and major ions, employing hydrochemical diagrams, multivariate statistical analysis, and indices such as the Pollution Index of Groundwater (PIG), Nitrate Pollution Index (NPI), and Health Risk Assessment (HRA).The findings revealed the typical order of ion concentrations: Na+ &gt; Ca2+ &gt; Mg2+ &gt; K+ for cations and Cl- &gt; SO42- &gt; HCO3- &gt; NO3- for anions. These concentrations result from natural processes like evaporation and the dissolution of evaporites, along with anthropogenic influences, primarily from agricultural and urban sources. The PIG values categorized 28% of samples as having insignificant pollution, 48% as low, and 24% as high. Moreover, NPI results showed that 24% of samples had insignificant pollution, 44% displayed mild pollution, and 32% were moderately polluted. The Health Risk Assessment highlighted significant non-carcinogenic risks due to nitrate exposure. Hazard quotient values exceeded the safe threshold of 1 in 80% of samples for infants, 76% for children, and 64% for adults, indicating significant health risks. These findings underscore the critical need for targeted treatment strategies to ensure safe drinking water for the region's population. This comprehensive analysis demonstrates the critical interplay between natural and human factors in shaping groundwater quality and emphasizes the importance of continued monitoring and intervention to protect public health.

Establishing Healthy Breath Baselines With Tin Oxide Sensors: Fundamental Building Blocks for Noninvasive Health Monitoring.

Volatile organic compounds (VOCs) in breath serve as a source of biomarkers for medical conditions relevant to warfighter health including Corona Virus Disease and other potential biological threats. Electronic noses are integrated arrays of gas sensors that are cost-effective and miniaturized devices that rapidly respond to VOCs in exhaled breath. The current study seeks to qualify healthy breath baselines of exhaled VOC profiles through analysis using a commercialized array of metal oxide (MOX) sensors. Subjects were recruited/consented through word of mouth and using posters. For each sample, breath was analyzed using an array of MOX sensors with parameters that were previously established. Data were also collected using a lifestyle questionnaire and from a blood test to assess markers of general health. Sensor data were processed using a feature extraction algorithm, which were analyzed through statistical approaches to identify correlations with confounding factors. Reproducibility was also assessed through relative standard deviation values of sensor features within a single subject and between different volunteers. A total of 164 breath samples were collected from different individuals, and 10 of these volunteers provided an additional 9 samples over 6 months for the longitudinal study. First, data from different subjects were analyzed, and the trends of the 17 extracted features were elucidated. This revealed not only a high degree of correlation between sensors within the array but also between some of the features extracted within a single sensor. This helped guide the removal of multicollinear features for multivariate statistical analyses. No correlations were identified between sensor features and confounding factors of interest (age, body mass index, smoking, and sex) after P-value adjustment, indicating that these variables have an insignificant impact on the observed sensor signal. Finally, the longitudinal replicates were analyzed, and reproducibility assessment showed that the variability between subjects was significantly higher than within replicates of a single volunteer (P-value = .002). Multivariate analyses within the longitudinal data displayed that subjects could not be distinguished from one another, indicating that there may be a universal healthy breath baseline that is not specific to particular individuals. The current study sought to qualify healthy baselines of VOCs in exhaled breath using a MOX sensor array that can be leveraged in the future to detect medical conditions relevant to warfighter health. For example, the results of the study will be useful, as the healthy breath VOC data from the sensor array can be cross-referenced in future studies aiming to use the device to distinguish disease states. Ultimately, the sensors may be integrated into a portable breathalyzer or current military gear to increase warfighter readiness through rapid and noninvasive health monitoring.

Groundwater geochemical evolution, origin and quality in the Lower Pra Basin, Ghana: Insights from hydrogeochemistry, multivariate statistical analysis, mineral saturation indices, stable isotopes (δ2H and δ18O) and geostatistical analysis

Groundwater geochemical evolution, origin and quality in the Lower Pra Basin, Ghana: Insights from hydrogeochemistry, multivariate statistical analysis, mineral saturation indices, stable isotopes (δ2H and δ18O) and geostatistical analysis

Effect of puffing treatment on volatile components of green tea explored by gas chromatography–mass spectrometry and gas chromatography-olfactometry

The effect of puffing treatment on the volatile components of green tea has been studied. A total of 155 volatile compounds were identified by using HS-SPME and SPE extraction methods, combined with gas chromatography–mass spectrometry (GC–MS). The total concentration of volatile compounds in puffed green tea increased by 2.25 times compared to that in before puffing. 12 key volatile compounds in green tea were identified before and after puffing using a combination of multivariate statistical analysis, GC-O, AEDA dilution analysis, and relative odor activity value (rOAV). The puffing process generates the Maillard reaction, where sugars react with amino acids to produce Maillard reaction products (such as pyrazine, pyrrole, furan, and their derivatives), giving them a unique baking aroma. The proportion of these compounds in the total volatile matter increased. The research results provided guidance and a theoretical basis for improving the aroma processing of green tea.

Assessment of leachate potential contamination of municipal landfill using leachate pollution index and multivariate statistical analysis based on seasonal variations

Sanitary landfills offer a convenient and cost-effective way to dispose of MSW waste. The breakdown of waste in landfills generates highly poisonous leachate. This liquid can disperse and percolate through the soil, potentially polluting the surrounding water bodies; minimizing the environmental damage caused by leachate lies in thoroughly understanding its unique characteristics at each landfill site. The present study evaluates the leachate's physio-chemical characteristics from municipal landfills and adjacent groundwater sources. To evaluate the impact of temporal seasonal fluctuation, leachate and water samples were collected in three distinct seasons such as pre-monsoon (Pre-M), monsoon (In-M), and post-monsoon (Post-M). The analysis revealed a seasonal variation in pollution levels in the leachate sample, as evidenced by the high Leachate Pollution Index (LPI) spanning 27.121–17.396. Water samples collected across three seasons yielded Water Quality Index (WQI) values ranging from 55.59 to 279.64, with the Pre-M season exhibiting the highest level of water quality. Scanning electron microscopy (SEM) and energy-dispersive X-ray (EDX) analysis were employed to understand the elemental composition further. The presence of heavy metals Zn, Cr, Cu, Ni, Fe, Si, and Hg was determined combined through the Inductive Coupled Plasma Atomic Emission Spectroscopy technique and EDX. The correlation matrix heat map helped to reveal the interconnection between different leachate parameters, and dendrogram clusters revealed the relation between the six sampling points. At the same time, Principal component analysis was performed to simplify the complex data set and determine the predominance of pollutants over the sample points. As explored in this study, understanding the contamination potential of landfill leachate is crucial for developing strategies before its disposal to mitigate its impact.

Unlocking the antibacterial activity and mechanisms of ε-poly-l-Lysine and perilla combination against Pseudomonas fluorescens: Insights from non-targeted metabolomic analyses

Perilla frutescens extract has been acknowledged for its robust antibacterial properties, while ε-Poly-Lysine (ε-PL) stands as a naturally occurring food preservative. However, their combined antibacterial activity and mechanisms has not been fully understood. Therefore, the aim of this study was to elucidate the combined antibacterial activity of the ε-PL/Perilla combination against Pseudomonas fluorescens. The findings unveiled a significant antibacterial efficacy of ε-PL and perilla against P. fluorescens, respectively. Upon treatment with ε-PL and perilla, a decline in membrane potential (MP) was observed. These alterations were further accompanied by reductions in nucleic acid content, metabolic activity, and respiratory chain dehydrogenase activity. And by morphological observation, it was found that the cells treated with perilla or ε-PL were severely broken. The metabolomic analysis following treatment with ε-PL and perilla unveiled substantial shifts in a multitude of metabolites. Multivariate statistical analysis showed that ε-PL and perilla hindered nucleotide metabolism and interfered with carbohydrate, amino acid, and lipid metabolism, impacting cell wall biosynthesis, cell membrane structure, and genetic material expression, leading to growth inhibition and bacterial demise. Collectively, these outcomes provide fresh insights into the intricate mechanisms underlying the inhibitory action of ε-PL and perilla against P. fluorescens.

Combined Metabolomics and Network Pharmacology Analysis Reveal the Effect of Rootstocks on Anthocyanins, Lipids, and Potential Pharmacological Ingredients of Tarroco Blood Orange (Citrus sinensis L. Osbeck).

The benefits of citrus fruits are strongly associated with their secondary metabolites. In this study, we conducted widely targeted metabolomics analyses to compare the variability of the ingredients in four scion-rootstock combinations. A total of 376 differential metabolites were obtained by a multivariate statistical analysis, and a KEGG pathway analysis showed that the enriched metabolic pathways were mainly related to the biosynthesis of flavonoids as well as lipid metabolism. The anthocyanin-targeted metabolomic features showed that cyanidin 3-O-glucoside, cyanidin 3-O-(6-O-malonyl-beta-D-glucoside), cyanidin 3-O-sophoroside, and cyanidin 3-O-xyloside were the pigments responsible for the red color of Tarocco. A lipid metabolomics analysis revealed that when Tarocco was hetero-grafted with rootstock H, there was an increase in the content of each lipid subclass, accompanied by an increase in the levels of unsaturated fatty acids, including polyunsaturated linoleic and linolenic acids, thus impacting the ratio of unsaturated fatty acids to saturated fatty acids. Additionally, we determined their antioxidant capacity ('Trifoliate orange' (Z) > 'Citrange' (ZC) > 'Hongju' (H) > 'Ziyang Xiangcheng' (X)) using in vitro assays. Finally, we utilized a network pharmacology analysis to explore the antioxidant mechanisms and potential pharmacological ingredients; we obtained 26 core targets proteins and 42 core metabolites associated with oxidative damage, providing a basis for future preventive and therapeutic applications of these metabolites.

Lipidomics of sheep and goat Milk-based infant formulae during in vitro dynamic digestion

Lipid hydrolysis process during IF digestion, particularly the characterization of the lipidome and the resulting lipid breakdown products, has not been thoroughly investigated. This study aimed to compare the lipid hydrolysis profiles during the in vitro dynamic digestion of IFs made from whole sheep and goat milk. Using a lipidomics platform and multivariate statistical analysis, we observed changes in complex lipid levels during digestion. In the gastric compartment, we noted a progressive hydrolysis of triacylglycerols, phosphatidylcholines, and sphingomyelins. Conversely, lipolysis breakdown products like monoacylglycerols (e.g., MG(16:0), MG(18:0)), diacylglycerols, lysophosphatidylcholines (LPC 16:0, LPC 18:1, LPC 18:2), and free fatty acids increased in the intestinal compartment. The lipolysis trends were similar for both types of infant formulas, with long-chain fatty acid triglycerides (C > 46) exhibiting lower digestibility compared to medium-chain fatty acid triglycerides. Overall, these results indicate that sheep milk can be used as an ingredient in the manufacturing of IF.

Heavy metal's pollution health risk assessment and source appraisal of groundwater and surface water in Irob catchment, Tigray, Northern Ethiopia

Contamination of water resources by heavy metals causes health problems for humans. This study attempts to investigate the heavy metal contamination levels, health risks and sources of appraisal of groundwater and surface water in the mountain-bounded catchment and low-grade basement rock-dominated area of ​​the Irob, Tigray. Eighteen grab water samples (13 borehole water, 2 spring water and 3 surface water) were collected and analyzed for pH, electrical conductivity, total dissolved solids and heavy metals using standard procedures. The findings were contrasted with those of the standards set by the World Health Organization and the United States Environmental Protection Agency. Integrated techniques, including indexed and statistical methods, were used to determine the contamination levels of metals, risks to human health and sources. The result shows that the pH value, electrical conductivity and total dissolved solids fluctuated between 7.4 and 7.9, 516 and 2410 µs/cm and 396.7 mg/l and 1719 mg/l, respectively. The findings indicate that 94.4% of the water samples had levels of contamination above the critical limit for all three indices: the heavy metal evaluation index (HEI), the degree of contamination (cd) and the heavy metal pollution index. The hazard index of metals for adults and children was greater than 1. 88.9% of the water samples showed a cancer risk value above the recommended value (CR > 1 × 10–4) for Cd and Cr for both adults and children. Multivariate statistical analyses indicate that weathering of bedrocks and partly anthropogenic influences are responsible for the metal contamination. The study concludes that some water samples sources are unfit for human consumption that can pose health risks over time. Therefore, it is recommended to treat contaminated water sources to protect and sustain public health.

LC/MS-Based Untargeted Lipidomics Reveals Lipid Signatures of Sarcopenia.

Sarcopenia, a multifactorial systemic disorder, has attracted extensive attention, yet its pathogenesis is not fully understood, partly due to limited research on the relationship between lipid metabolism abnormalities and sarcopenia. Lipidomics offers the possibility to explore this relationship. Our research utilized LC/MS-based nontargeted lipidomics to investigate the lipid profile changes as-sociated with sarcopenia, aiming to enhance understanding of its underlying mechanisms. The study included 40 sarcopenia patients and 40 control subjects matched 1:1 by sex and age. Plasma lipids were detected and quantified, with differential lipids identified through univariate and mul-tivariate statistical analyses. A weighted correlation network analysis (WGCNA) and MetaboAna-lyst were used to identify lipid modules related to the clinical traits of sarcopenia patients and to conduct pathway analysis, respectively. A total of 34 lipid subclasses and 1446 lipid molecules were detected. Orthogonal partial least squares discriminant analysis (OPLS-DA) identified 80 differen-tial lipid molecules, including 38 phospholipids. Network analysis revealed that the brown module (encompassing phosphatidylglycerol (PG) lipids) and the yellow module (containing phosphati-dylcholine (PC), phosphatidylserine (PS), and sphingomyelin (SM) lipids) were closely associated with the clinical traits such as maximum grip strength and skeletal muscle mass (SMI). Pathway analysis highlighted the potential role of the glycerophospholipid metabolic pathway in lipid me-tabolism within the context of sarcopenia. These findings suggest a correlation between sarcopenia and lipid metabolism disturbances, providing valuable insights into the disease's underlying mechanisms and indicating potential avenues for further investigation.

Forensic differentiation of blue pen inks using time-of-flight secondary ion mass spectrometry and multivariate statistical methods

This study investigates the use of time-of-flight secondary ion mass spectrometry (ToF-SIMS) combined with multivariate statistical analysis for the identification of blue pen strokes in document forgery cases. Strokes of six commercially available blue pens were analysed using ToF-SIMS, and the data were interpreted using principal component analysis (PCA) and multivariate curve resolution (MCR). PCA effectively reduced the dimensionality of the complex ToF-SIMS data, enabling clear differentiation of the blue pen inks based on the obtained PCA scores. The first three principal components accounted for most of the variance, with PCA score plots showing distinct clusters of samples corresponding to the spectra of each pen. PCA analysis of the large-area ToF-SIMS images further revealed some characteristic spatial patterns and variations across the pen strokes; however, this analysis was less useful for the identification process. On the other hand, MCR provided a more chemically intuitive analysis by extracting pure component spectra from the complex mixtures. Each MCR factor was individually associated with a specific pen, allowing for exact identification of the pen stroke made. MCR score images displayed clear correlations with individual pen strokes, and the associated loadings identified signals at particular m/z values that were characteristic of each pen. This study shows that an efficient method for non-destructive forensic analysis of blue pen strokes can be achieved by combining ToF-SIMS with PCA and MCR. This analytical method provides reliable identification, which is crucial for forgery detection without requiring any sample pretreatment, i.e. the samples (pen strokes) were used just as they were made on paper.