Impact of different processing methods of Ligustrum lucidum Ait. on kidney-yin deficiency: a study based on pharmacodynamics and metabolomics research.

This study aimed to explore the pharmacodynamics and mechanisms of different processing methods of Ligustrum lucidum Ait. (LLA) in addressing kidney-yin deficiency (KYD). Forty-eight Sprague-Dawley rats were divided into eight groups based on their weight. The KYD model was established by intragastric administration of levothyroxine sodium. Each group was administered the corresponding treatment for 15 consecutive days. The general condition of the rats during the treatment period was observed. In addition, the levels of cyclic adenosine monophosphate (cAMP), cyclic guanosine monophosphate (cGMP), and the ratio of cAMP to cGMP in the serum of rats from different groups were measured. Serum samples were analyzed using the ultra-performance liquid chromatography (UPLC)-Orbitrap Fusion MS technique for metabolomics analysis. Compared with the model group, the general condition of the rats in the wine-steamed L. lucidum group (WL) and salt-steamed L. lucidum group (SSL) groups showed significant improvement. The serum levels of cAMP, cGMP, and the cAMP-to-cGMP ratio tended to return to normal. Metabolic analysis identified 38 relevant biomarkers and revealed 3 major metabolic pathways: phenylalanine, tyrosine, and tryptophan biosynthesis; phenylalanine metabolism; and sphingolipid metabolism. The different processing methods of LLA demonstrated therapeutic effects on KYD in rats, likely related to the restoration of disturbed metabolism by adjusting the levels of endogenous metabolites in the kidney. The SSL demonstrated significantly superior effects compared with the other four types of LLA processed products.

Comprehensive lipidomics study of basa catfish and sole fish using ultra-performance liquid chromatography Q-extractive orbitrap mass spectrometry for fish authenticity.

The authenticity of fish products has become a widespread issue in markets due to substitution and false labeling. Lipidomics combined with chemometrics enables the fraudulence identification of food through the analysis of a large amount of data. This study utilized ultra-high-performance liquid chromatography (UHPLC)-QE Orbitrap MS technology to comprehensively analyze the lipidomics of commercially available basa catfish and sole fish. In positive and negative ion modes, a total of 779 lipid molecules from 21 lipid subclasses were detected, with phospholipid molecules being the most abundant, followed by glycerides molecules. Significant differences in the lipidome fingerprinting between the two fish species were observed. A total of 165 lipid molecules were screened out as discriminative features to distinguish between basa catfish and sole fish, such as TAG(16:0/16:0/18:1), PC(14:0/22:3), and TAG(16:1/18:1/18:1), etc. This study could provide valuable insights into authenticating aquatic products through comprehensive lipidomics analysis, contributing to quality control and consumer protection in the food industry.

Arsenic-contaminated groundwater of the Western Banat (Pannonian basin): Hydrogeochemical appraisal, pollution source apportionment, and Monte Carlo simulation of source-specific health risks.

Due to rapid urbanization and industrial growth, groundwater globally is continuously deteriorating, posing significant health risks to humans. This study employed a comprehensive methodology to analyze groundwater in the Western Banat Plain (Serbia). Using Piper and Gibbs plots, hydrogeochemistry was assessed, while the entropy-weighted water quality index (EWQI) was used to evaluate groundwater quality. Pollution sources were identified using positive matrix factorization (PMF) accompanied by Pearson correlation and hierarchical cluster analysis, while Monte Carlo simulation assessed health risks associated with groundwater consumption. Results showed that groundwater, mainly Ca-Mg-HCO3 type, is mostly suitable for drinking. Geogenic pollution, agricultural activities, and sewage were major pollution sources. Consumption of contaminated groundwater poses serious non-carcinogenic and carcinogenic health risks. Additionally, arsenic from geogenic source was found to be the main health risks contributor, considering its worryingly elevated concentration, ranging up to 364 µg/L. These findings will be valuable for decision-makers and researchers in managing groundwater vulnerability. PRACTITIONER POINTS: Groundwater is severely contaminated with As in the northern part of the study area. The predominant hydrochemical type of groundwater in the area is Ca-Mg-HCO3. The PMF method apportioned three groundwater pollution sources. Monte Carlo identified rock dissolution as the primary health risk contributor. Health risks and mortality in the study area are positively correlated.

Occurrence and fate of perfluoroalkyl and polyfluoroalkyl substances (PFAS) in an urban aquifer located at the Besòs River Delta (Spain).

Urban aquifers are at risk of contamination from persistent and mobile organic compounds (PMOCs), especially per- and polyfluoroalkyl substances (PFAS), which are artificial organic substances widely used across various industrial sectors. PFAS are considered toxic, mobile and persistent, and have therefore gained significant attention in environmental chemistry. Moreover, precursors could transform into more recalcitrant products under natural conditions. However, there is limited information about the processes which affect their behaviour in groundwater at the field-scale. In this context, the aim of this study is to assess the presence of PFAS in an urban aquifer in Barcelona, and identify processes that control their evolution along the groundwater flow. 21 groundwater and 6 river samples were collected revealing the presence of 16 PFAS products and 3 novel PFAS. Short and ultra-short chain PFAS were found to be ubiquitous, with the highest concentrations detected for perfluorobutanesulfonic acid (PFBS), trifluoroacetic acid (TFA) and trifluoromethanesulfonic acid (TFSA). Long chain PFAS and novel PFAS were found to be present in very low concentrations (<50 ng/L). It was observed that redox conditions influence the behaviour of a number of PFAS controlling their attenuation or recalcitrant behaviour. Most substances showed accumulation, possibly explained by sorption/desorption processes or transformation processes, highlighting the challenges associated with PFAS remediation. In addition, the removal processes of different intensities for three PFAS were revealed. Our results help to establish the principles of the evolution of PFAS along the groundwater flow, which are important for the development of conceptual models used to plan and adopt site specific groundwater management activities (e.g., Managed Aquifer Recharge).

Comparison of volatile compound profiles derived from various livestock protein alternatives including edible-insect, and plant-based proteins.

In this study, the distinctive chemical fingerprints that contribute to the flavor characteristics of various protein materials, such as insects, plant-based protein, and livestock, were investigated. In edible-insects (Tenebrio molitor and Protaetia brevitarsis), aldehydes and cyclic volatile compounds were the predominant volatile components and had distinct flavor characteristics such as cheesy, sharp, green, floral, and sweet. In contrast, the relatively high levels of pyrazines and furans in plant-based protein materials, such as textured vegetable and pea protein. They included unique flavor properties characterized by sweet, fatty, grassy, creamy, and roasted. The primary volatile chemical group detected in livestock protein materials, such as a pork and a beef, was ketones. The pork sample showed specific flavors, such as alcoholic, green, and fruity, while a beef presented distinctive flavor, including creamy, fruity, and alcoholic. Based on the results, this research provided the understanding of the flavor aspects of diverse protein materials.

Revealing the comprehensive effect of mechanization on sauce-flavor Daqu through high-throughput sequencing and multi-dimensional metabolite profiling.

Mechanization has emerged as a focal point in the modernization of traditional enterprises, offering standardized production and labor reduction benefits. However, little is known about how mechanization affects the microbiota and metabolite profiles of Daqu. To address this gap, we conducted a comprehensive comparison between traditional and mechanical sauce-flavor Daqu using a multi-omics approach. Results showed that mechanical Daqu exhibited higher acidity, amino acid nitrogen and enzyme activity, alongside lower fat and moisture levels. Following mechanization, lactic acid bacteria (LAB), Staphylococcus, Aspergillus and Saccharomycopsis were enriched and identified as biomarkers, whereas Oceanobacillus, Monascus and Scopulariopsis were notably decreased. Furthermore, significant disparities in metabolic profiles were observed between the two types of Daqu based on GC-MS, GC-IMS, and LC-MS/MS analyses. The content of volatile compounds was significantly higher in mechanical Daqu (332.82 ± 22.69 mg/kg), while that of non-volatile compounds was higher in traditional Daqu (753.44 ± 41.82 mg/kg). Moreover, OPLS-DA models identified 44 volatile and 31 non-volatile compounds as differential metabolites. Multivariate statistical analysis indicated that bacteria and fungi primarily contributed to protease and saccharification activities, respectively. Additionally, the co-occurrence network revealed that Oceanobacillus and Scopulariopsis were closely associated with non-volatile compound formation, while LAB and Rhizopus significantly influenced volatile compound production. These findings elucidate the multi-dimensional relationship between mechanization and Daqu quality, offering insights to advance the modernization of traditional industries.

A Comprehensive Analysis of Fel Ursi and Its Common Adulterants Based on UHPLC-QTOF-MSE and Chemometrics.

BACKGROUND: As one of the four most valuable animal medicines, Fel Ursi, named Xiong Dan (XD) in China, has the effect of clearing heat, calming the liver, and brightening the eyes. However, due to the special source of XD and its high price, other animals' bile is often sold as XD or mixed with XD on the market, seriously affecting its clinical efficacy and consumers' rights and interests. In order to realize identification and adulteration analysis of XD, UHPLC-QTOF-MSE and multivariate statistical analysis were used to explore the differences in XD and six other animals' bile. METHODS: XD, pig gall (Zhu Dan, ZD), cow gall (Niu Dan, ND), rabbit gallbladder (Tu Dan, TD), duck gall (Yan Dan, YD), sheep gall (Yang Dan, YND), and chicken gall (Ji Dan, JD) were analyzed by UHPLC-QTOF-MSE, and the MS data, combined with multivariate analysis methods, were used to distinguish between them. Meanwhile, the potential chemical composition markers that contribute to their differences were further explored. RESULTS: The results showed that XD and six other animals' bile can be distinguished from each other obviously, with 27 ions with VIP > 1.0. We preliminarily identified 10 different bile acid-like components in XD and the other animals' bile with significant differences (p < 0.01) and VIP > 1.0, such as tauroursodeoxycholic acid, Glycohyodeoxycholic acid, and Glycodeoxycholic acid. CONCLUSIONS: The developed method was efficient and rapid in accurately distinguishing between XD and six other animals' bile. Based on the obtained chemical composition markers, it is beneficial to strengthen quality control for bile medicines.

Odor Fingerprinting of Chitosan and Source Identification of Commercial Chitosan: HS-GC-IMS, Multivariate Statistical Analysis, and Tracing Path Study.

Chitosan samples were prepared from the shells of marine animals (crab and shrimp) and the cell walls of fungi (agaricus bisporus and aspergillus niger). Fourier-transform infrared spectroscopy (FT-IR) was used to detect their molecular structures, while headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) was employed to analyze their odor composition. A total of 220 volatile organic compounds (VOCs), including esters, ketones, aldehydes, etc., were identified as the odor fingerprinting components of chitosan for the first time. A principal component analysis (PCA) revealed that chitosan could be effectively identified and classified based on its characteristic VOCs. The sum of the first three principal components explained 87% of the total variance in original information. An orthogonal partial least squares discrimination analysis (OPLS-DA) model was established for tracing and source identification purposes, demonstrating excellent performance with fitting indices R2X = 0.866, R2Y = 0.996, Q2 = 0.989 for independent variable fitting and model prediction accuracy, respectively. By utilizing OPLS-DA modeling along with a heatmap-based tracing path study, it was found that 29 VOCs significantly contributed to marine chitosan at a significance level of VIP > 1.00 (p < 0.05), whereas another set of 20 VOCs specifically associated with fungi chitosan exhibited notable contributions to its odor profile. These findings present a novel method for identifying commercial chitosan sources, which can be applied to ensure biological safety in practical applications.

Exploring Pijuayo (Bactris gasipaes) Pulp and Peel Flours as Fat Replacers in Burgers: A Multivariate Study on Physicochemical and Sensory Traits.

Meat products are known for their lipid profile rich in saturated fats and cholesterol, and also for the formation of oxidation compounds; therefore, a reduction in animal fat may result in a product less harmful to health. Pijuayo is an Amazon fruit known for its nutritional properties, such as its fiber and lipid content. For these reasons, it is an attractive fruit to replace animal fat in meat products. The present work used pijuayo pulp and peel flours to partially replace animal fat in beef-based burgers at 25% and 50% levels, considering sensory and physicochemical outcomes evaluated by Principal Component Analysis (PCA), Correspondence Analysis (CA) and Multiple Factor Analysis (MFA). Pijuayo flour affected the physicochemical characteristics evaluated by PCA, where the samples with greater fat replacement were characterized by a high carbohydrate content and instrumental yellowness. The minimal fat replacement did not abruptly affect the PCA's instrumental texture and color, proximal composition, yield properties, and lipid oxidation. The overall liking was greater in the 25% fat reduction treatments, even greater than the control, in which positive sensory attributes for liking were highlighted for those treatments. A small segment of consumers (11% of total consumers) preferred the treatment with greater replacement of fat with pijuayo peel flour, which these consumers tended to characterize as seasoned. However, this treatment had the lowest liking. The MFA showed that the sensory characteristics tender and tasty were strongly correlated with overall liking and were highlighted in the samples of 25% fat reduction, suggesting that the pijuayo improves the tenderness and flavor of reduced-fat burgers. Other inclusion levels between 25% and 50% of fat replacement could be explored, and optimization studies are needed. In addition, the sensory characteristics and flavor-enhancing compounds of the fruit, as well as the nutritional aspects of the inclusion of pijuayo, should be studied, such as the fatty acid profile. These characteristics will be informative to explore pijuayo as a fat replacer at a pilot scale and industrial scale.

Evaluation of the quality grade of Congou black tea by the fusion of GC-E-Nose, E-tongue, and E-eye.

In the present study, the comprehensive quality of Congou black tea (CBT) including aroma, taste, and liquid color was investigated by a combination of gas chromatography electronic nose (GC-E-Nose), electronic tongue (E-tongue), and electronic eye (E-eye). An excellent discrimination of different quality grades of CBT was accomplished through the fusion of GC-E-Nose, E-tongue, and E-eye combined with orthogonal partial least squares discriminant analysis, with parameters of R2Y = 0.803 and Q2 = 0.740. Moreover, the quantitative evaluation of CBT quality was successfully achieved by partial least squares regression analysis, with the absolute error within 1.39 point, and the relative error within 1.62%. Additionally, 12 key variables were screened out by stepwise multiple linear regression analysis, which significantly contributed to the comprehensive quality score of CBT. Our results suggest that the fusion of multiple intelligent sensory technologies offers great potential and practicability in the quality evaluation of black tea.

Quality evaluation and health risk assessment of karst groundwater in Southwest China.

Groundwater in karst regions is of immense value due to its vital support for regional ecosystems and residents' livelihoods. However, it is simultaneously threatened by multi-source pollution from agricultural non-point sources, industrial and domestic point sources, and mining activities. This study focuses on the Guangxi of China, which features typical karst topography, aiming to thoroughly assess the groundwater quality and related health risks in Guangxi, especially identifying the impacts of various key pollution sources on the groundwater environment. A total of 1912 groundwater samples were collected, covering an area of approximately 237,600 km2. The spatial distribution of pollutants was analysed using the Nemeroww index method and Kriging interpolation, while multivariate statistical and cluster analysis methods were employed to identify the main types of pollution sources. Furthermore, based on the human health risk assessment model of the U.S. Environmental Protection Agency (US EPA), a risk assessment was conducted for key pollutants. The results revealed widespread heavy metal contamination in Guangxi's groundwater, particularly with concentrations of Mn, As, Al, Pb reaching up to 9.4 mg/L, 2.483 mg/L, 37.95 mg/L, 4.761 mg/L, respectively, significantly exceeding China's national Class III groundwater quality standards. Cluster analysis indicated that mining and industrial activities are the primary sources of pollution. The health risk assessment demonstrated that these activities pose a significant risk to public health. The aim of this study is to provide a scientific basis for the protection of the groundwater environment in Guangxi and other karst areas, the formulation of pollution prevention and control strategies, and the optimization of urban and industrial land use layouts. Future research should focus on advanced isotopic and molecular biological techniques to trace pollution sources more precisely and evaluate the effectiveness of pollution control measures.

[Research Advances of Groundwater Nitrate Pollution and Source Apportionment in China].

Groundwater nitrate (NO3-) contamination in China has become a serious environmental problem, especially in agricultural production areas, which greatly affects the safety of drinking groundwater and requires urgent attention. In this study, the main sources of groundwater nitrate in China were reviewed, including atmospheric deposition, soil nitrogen, agricultural fertilization, and fecal sewage, among which fecal sewage and agricultural fertilization were the main reasons for the excessive groundwater nitrate. The application of hydrochemical analysis, multivariate statistical analysis, stable isotope tracer method, and microbial source tracking in the source apportionment of groundwater nitrate was summarized. All types of source apportionment methods had certain limitations. It is suggested that a variety of methods should be used to identify the source of groundwater nitrate, and the contribution rate of different pollution sources should be calculated using multivariate statistical analysis and isotope quantitative analysis models. The source apportionment of nitrate pollution has undergone a process from qualitative to quantitative research. At present, the SIAR and MixSIAR models based on δ15N-NO3-and δ18O-NO3- have been used widely to analyze the source of nitrate. However, due to the overlap of isotope characteristic values of different input end-members, the difference in δ15N-NO3-and δ18O-NO3- values under different spatial and temporal changes, and the influence of isotope fractionation in the process of nitrogen migration and transformation, the results calculated by the model remain uncertain. It is necessary to further optimize the analytical method of the model to obtain the source of nitrate pollution and its contribution rate more accurately to further aid in the scientific management of groundwater resources.

Unveiling the metabolites underlying the skin anti-ageing properties of Cytinus hypocistis (L.) L. through a biochemometric approach.

BACKGROUND: The genus Cytinus, recognised as one of the most enigmatic in the plant kingdom, has garnered attention for its bioactive potential, particularly its skin anti-ageing properties. Despite this recognition, much remains to be accomplished regarding deciphering and isolating its most active compounds. HYPOTHESIS: This study aimed to identify the compounds responsible for C. hypocistis skin anti-ageing potential. METHODS: Using multivariate analysis, a biochemometric approach was applied to identify the discriminant metabolites by integrating extracts' chemical profile (Liquid Chromatography-High-Resolution Mass Spectrometry, LCHRMS) and bioactive properties. The identified bioactive metabolite was structurally elucidated by 1D and 2D Nuclear Magnetic Resonance (NMR). RESULTS: Among the studied bioactivities, the anti-elastase results exhibited a significant variation among the samples from different years. After the biochemometric analysis, the compound 2,3:4,6-bis(hexahydroxydiphenoyl)glucose, with a molecular mass of 784.075 Da, was structurally elucidated as the discriminant feature responsible for the outstanding human neutrophil elastase inhibition. Remarkably, the subfraction containing this compound exhibited a tenfold improvement in neutrophil elastase inhibition efficacy compared to the crude extract; its effectiveness fell within the same range as SPCK, a potent irreversible neutrophil elastase inhibitor. Moreover, this subfraction displayed no cytotoxicity or phototoxicity and excellent efficacy for the tested anti-ageing properties. CONCLUSIONS: Hydrolysable tannins were confirmed as the metabolites behind C. hypocistis skin anti-ageing properties, effectively mitigating critical molecular mechanisms that influence the phenotypically distinct ageing clinical manifestations. Pedunculagin was particularly effective in inhibiting neutrophil elastase, considered one of the most destructive enzymes in skin ageing.

Geographical authentication of saffron by chemometrics applied to the ion mobility spectrometry data.

There is a lack of a reliable tool for quickly determining the geographical origins of saffron (SFR). Ion mobility spectrometry (IMS) has emerged as a promising method for rapid authentication. In this study, 232 Iranian SFR samples harvested in five distinct areas (Khorasan, Azerbaijan, Golestan, Fars, and Isfahan) were analyzed by IMS coupled with chemometric methods. The principal component analysis (PCA) was applied for analyzing the collected IMS data, utilizing three principle components (PCs) that accounted for 81 % of the explained variance. Moreover, the partial least squares-discriminant analysis (PLS-DA) demonstrated the average sensitivity and specificity rates, of 72.3 % to 92.5 % for the exernal test set and 75.5 % to 94.3 % for training set. The accuracy values were ≥ 85.0 % for the prediction set for all classes of samples. The results of this study revealed a successful application of IMS and chemometric methods for rapid geographical authentication of saffron samples in Iran.

Heavy metal analysis of water and sediments of the Kaptai Lake in Bangladesh: Contamination and concomitant health risk assessment.

In this study, concentrations of 9 heavy metals (Cr, Fe, Co, Ni, Cu, Zn, As, Cd, and Pb) in water and sediments of the Kaptai Lake were determined by neutron activation analysis and atomic absorption spectrometry techniques to study their distribution and contamination in the lake. Average concentrations of Cr and Co in sediments, and Fe and Pb in water were higher than those of some international guideline values. Different environmental pollution indexes (individual and synergistic) suggested that the sediments of Kaptai Lake are minorly enriched by As and Zn, and have low severity of contamination at most of the sampling sites. For residential receptors exposed to the heavy metals in lake water, both non-carcinogenic and carcinogenic hazards were assessed which indicated that there is no carcinogenic risk for As while Cr shows a slightly carcinogenic risk. Moreover, estimated potential ecological risks and different SQGs suggested low ecotoxicological risks in the sediments of Kaptai Lake. Multivariate statistical analyses revealed the correlation among the studied heavy metals and indicated that the origin of most of the metals is mainly lithogenic and a small number of metals (Cu and Pb) from anthropogenic sources. The results of this study will be helpful in developing a pollution control strategy for the lake.

[Research on differential quality markers of medicine herbs for Danggui Buxue Decoction before and after processing based on fingerprint and network pharmacology].

The different quality markers of Danggui Buxue Decoction before and after processing were studied based on fingerprint and network pharmacological research, and the seven screened index components were quantitatively analyzed, so as to provide an experimental basis for the quality evaluation of Danggui Buxue Decoction before and after processing. HPLC method was used to establish fingerprints of Danggui Buxue Decoction before and after processing, and a multivariate statistical method was used to analyze the cha-racteristic maps and common peak areas of Danggui Buxue Decoction before and after processing. The different characteristic components before and after processing were screened out, and related targets and pathways of their different components were constructed based on network pharmacology. Their components were quantitatively analyzed. A total of 13 common peaks were identified in the fingerprint of the Danggui Buxue Decoction sample, and seven main chemical components were identified, with similarity > 0.911. Further cluster analysis, principal component analysis, and partial least squares discriminant analysis were used to distinguish raw and processed products. According to VIP value, the main difference components 1, 2, 6, 13, and 5 of Danggui Buxue Decoction before and after processing were screened. By combining the "five principles" of TCM Q-marker and network pharmacology, 5-hydroxymethylfurfural, ferulic acid, calycosin-7-O-ß-D-glucoside, calycosin, ligusticolide, formononetin, and ligusticolide I were selected as the signature components of quality difference before and after processing. The results of the quantitative analysis showed that the content of ligustrin I, calycosin, formononetin, and ligusticum decreased after the Danggui Buxue Decoction was processed. The content of calycosin-7-O-ß-D-glucoside and ferulic acid increased. At the same time, a new chemical compound, namely 5-hydroxymethylfurfural was produced. The established fingerprint analysis method is stable and reliable. Combined with network pharmacology and quantitative research, it screens out the differential Q-marker, which provides an experimental basis for further research on processed products of Danggui Buxue Decoction.

Cervical cancer biomarker screening based on Raman spectroscopy and multivariate statistical analysis.

Cervical cancer (CC) stands as one of the most prevalent malignancies among females, and the examination of serum tumor markers(TMs) assumes paramount significance in both its diagnosis and treatment. This research delves into the potential of combining Surface-Enhanced Raman Spectroscopy (SERS) with Multivariate Statistical Analysis (MSA) to diagnose cervical cancer, coupled with the identification of prospective serum biomarkers. Serum samples were collected from 95 CC patients and 81 healthy subjects, with subsequent MSA employed to analyze the spectral data. The outcomes underscore the superior efficacy of Partial Least Squares Discriminant Analysis (PLS-DA) within the MSA framework, achieving predictive accuracy of 97.73 %, and exhibiting sensitivities and specificities of 100 % and 95.83 % respectively. Additionally, the PLS-DA model yields a Variable Importance in Projection (VIP) list, which, when coupled with the biochemical information of characteristic peaks, can be utilized for the screening of biomarkers. Here, the Random Forest (RF) model is introduced to aid in biomarker screening. The two findings demonstrate that the principal contributing features distinguishing cervical cancer Raman spectra from those of healthy individuals are located at 482, 623, 722, 956, 1093, and 1656 cm-1, primarily linked to serum components such as DNA, tyrosine, adenine, valine, D-mannose, and amide I. Predictive models are constructed for individual biomolecules, generating ROC curves. Remarkably, D-mannose of V (C-N) exhibited the highest performance, boasting an AUC value of 0.979. This suggests its potential as a serum biomarker for distinguishing cervical cancer from healthy subjects.

Quality markers of Polygala fallax Hemsl decoction based on qualitative and quantitative analysis combined with network pharmacology and chemometric analysis.

INTRODUCTION: Polygala fallax Hemsl (PFH) is a widely used herbal medicine in Guangxi, China. At present, research on PFH mainly focuses on extraction technology and cultivation, lacking quality control standards for systematic evaluation. OBJECTIVES: The study aimed to assess the quality of PFH from different sources and to predict markers that would help assess quality. METHODS: Fingerprinting of 15 batches of PFH samples was performed by ultra-high performance liquid chromatography (UPLC) and similarity was assessed using hierarchical cluster analysis (HCA), principal component analysis (PCA), and orthogonal partial least squares discrimination (OPLS-DA). Differential components were screened by mathematical analysis, and a "component-target-pathway" network map was constructed in combination with network pharmacology, quality markers (Q-markers) of PFH were predicted, and quantitative analysis was performed. RESULTS: Fifteen batches were fingerprinted for PFH, with 11 common peaks, and peak 5 was identified as 4-hydroxybenzoic acid, which was generally consistent with the results of HCA, PCA, and OPLS-DA. Network pharmacology screened 18 potential compounds, 45 core targets, and 20 key pathways, integrating fingerprinting, pattern recognition, and network pharmacology methods. One of the potential Q-markers that can identify the principle of testability, efficacy, and specificity is 4-hydroxybenzoic acid, whose content ranges from 0.0188 to 1.4517 mg/g. CONCLUSION: The potential Q-markers of PFH were predicted by integrating fingerprinting, pattern recognition, and network pharmacological analysis, which provided a scientific basis for the overall control and evaluation of the quality of PFH and a theoretical reference for the study of the quality standard of multi-base traditional Chinese medicine.

Using GC-O-MS, GC-IMS, and chemometrics to investigate flavor component succession regularity in the Niulanshan Erguotou Baijiu brewing process.

The volatile compounds in Dacha liquor (DL) and Ercha liquor (EL) from Niulanshan Erguotou Baijiu (NEB) were analyzed. The results demonstrated that a total of 34 odorants were identified. For the first time, the products of different brewing stages were analyzed using temperature-programmed headspace gas chromatography-ion mobility spectrometry (TP-HS-GC-IMS). The 3D fingerprint obtained revealed that the compounds exhibited different change patterns during the brewing process. Furthermore, the results of principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) revealed that hexanal, 3-hydroxy-2-butanone, trans-2-pentenal, and ethyl hexanoate could be used to distinguish different types of fermented grains; and hexanal, 1-pentanol, methyl isovalerate, isoamyl acetate, 3-hydroxy-2-butanone, ethyl hexanoate, ethyl acetate, ethyl 2-methylbutanoate, and ethyl pentanoate could be used to distinguish different types of distilled spirits. This study serves as a useful reference for enhancing quality control measures in the production of NEB.

Spatial distribution and hydrogeochemical evaluations of groundwater and its suitability for drinking and irrigation purposes in kaligonj upazila of satkhira district of Bangladesh.

Groundwater is a significant water resource for drinking and irrigation in Satkhira district, Bangladesh. The depletion of groundwater resources and deterioration in its quality are the results of the confluence of factors such as industrialization, intensive irrigation, and rapid population growth. For this reason, this study focused on the evaluation of tubewell water of six unions of Kaligonj upazila in Satkhira district, which is situated in the coastal southwest part of Bangladesh. Major and trace elemental concentrations were assimilated into positive matrix factorization (PMF) to identify potential sources and their respective contributions. Principal component analysis (PCA) revealed that groundwater salinization and manmade activities were the primary causes of heavy metals in the coastal groundwater. Its average pH value was found to be 7.5, while Dissolved oxygen, Total dissolved solids, salinity, and conductivity, with values ranging from 1.18 to 7.38 mg/L, 0.5-4.88 g/L, 0.4-5%, and 0.95 to 8.56 mS/cm, respectively. The total hardness average value was 561.7 mg/L, classified into the very hard water categories, which is why 90% of the tubewell water samples were unfit for household purposes. All samples had an excessive level of arsenic present. The iron concentration of fifteen (15) samples crossed the standard limit according to WHO 2011 value. Around 63% of the samples were of the Na+-K+-Cl--SO42- type, and about 72% were sodium-potassium and alkali types. 98% of samples were covered in chloride and bicarbonate. The findings showed that 45.83% of the groundwater samples had negative Chloroalkaline index (CAIs), while 54.16% had positive. The permeability index (PI) was an average of 73%, and residual sodium carbonate (RSC) averaged 260.2 mg/L, and the findings clearly showed that 80% of the samples weren't appropriate for irrigation. According to the sodium adsorption ratio (SAR) value, 65% of the samples fell into the unsuitable category. These calculations indicated a high overall salinity hazard in the study area, which may be caused by the intrusion of sea water given that the study area is close to the coastal region. Findings compared to standards revealed that the majority of the samples were deemed unfit for drinking and irrigation purposes. Hence, additional attention must be paid to this area to ensure the availability of drinkable water and to preserve sustainable farming practices.