Biomolecular fingerprints of the effect of zoledronic acid on prostate cancer stem cells: Comparison of 2D and 3D cell culture models.

Revealing the potential of candidate drugs against different cancer types without disrupting normal cells depends on the drug mode of action. In the current study, the drug response of prostate cancer stem cells (PCSCs) to zoledronic acid (ZOL) grown in two-dimensional (2D) and three-dimensional (3D) culture systems was compared using Fourier transform-infrared (FT-IR) spectroscopy which is a vibrational spectroscopic technique, supporting by biochemical assays and imaging techniques. Based on our data, in 2D cell culture conditions, the ZOL treatment of PCSCs isolated according to both C133 and CD44 cell surface properties induced early/late apoptosis and suppressed migration ability. The CD133 gene expression and protein levels were altered, depending on culture systems. CD133 expression was significantly reduced in 2D cells upon ZOL treatment. FT-IR data revealed that the integrity, fluidity, and ordering/disordering states of the cell membrane and nucleic acid content were altered in both 2D and 3D cells after ZOL treatment. Regular protein structures decrease in 2D cells while glycogen and protein contents increase in 3D cells, indicating a more pronounced cytotoxic effect of ZOL for 2D cells. Untreated 3D PCSCs exhibited an even different spectral profile associated with IR signals of lipids, proteins, nucleic acids, and glycogen in comparison to untreated 2D cells. Our study revealed significant differences in the drug response and cellular constituents between 2D and 3D cells. Exploring molecular targets and/or drug-action mechanisms is significant in cancer treatment approaches; thus, FT-IR spectroscopy can be successfully applied as a novel drug-screening method in clinical research.

Volatile-compound fingerprinting and discrimination of positional isomers in stamp-pad ink tracing using HS-GC-IMS combined with multivariate statistical analysis.

The rising crime rate associated with document forgery has a significant impact on public safety and social stability. In document fraud cases, determining the origin of a particular stamp-pad ink is the most important objective. In this study, a comprehensive analysis of the volatile compounds in quick-drying stamp-pad inks from six commonly used brands were performed for the first time, utilizing a combination of headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) and multivariate statistical analysis methods. Visual and comparative analysis of the differential volatile components among different stamp-pad ink samples was conducted using fingerprints and volcano plots. A total of 127 volatile compounds were accurately identified, with ketones, esters, alcohols, and aldehydes being the most abundant compounds in the stamp-pad inks. Hierarchical clustering analysis (HCA), including dendrograms and clustering heatmaps, was utilized to explore the correlations between these compounds and the samples. Additionally, the precise identification of positional isomers and functional group isomers of aliphatic compounds was achieved. To achieve accurate discrimination of various stamp-pad ink samples, a multivariate statistical analysis method was utilized to establish a classification model for them. Based on the results obtained from HS-GC-IMS, effective discrimination among different brands of stamp-pad ink samples was achieved through principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA). The model exhibited excellent performance, with the fit index of dependent variables (R2Y) and the predictive index of the model (Q2) values of 0.99 and 0.984, respectively. These results provided significant theoretical evidence for the application of HS-GC-IMS as an efficient technique in the analysis of volatile compounds, identification of positional isomers and functional group isomers, as well as tracing the origin of stamp-pad ink and analyzing the formation time of documents.

Delineation of groundwater potential zones and its extent of contamination from the hard rock aquifers in west-Bengal, India.

This study evaluates the groundwater potential and quality in the parts of Chhotanagpur Gneissic Complex situated in the East Indian Shield. The region has faced groundwater development challenges for several decades. Therefore, in the study area, it is crucial to address the depletion of both groundwater quality and quantity, as this facilitates the identification of potential uncontaminated groundwater zones. The present study interprets the groundwater potential zones (GWPZ) utilizing an analytical hierarchical process (AHP) integrated with hydrogeochemical analysis. Several thematic maps were prepared to delineate the GPWZ. It has been found that ∼0.6% of the study area has a very good potential zone, 14.4% has good, 52% has moderate, and approximately 32% and 0.9% have low to very low prospective groundwater resources, respectively. The authentication of results was found to be excellent (91.4%) with the Area Under Curve (AUC). Analysis of hydrogeochemical data suggests that Mixed Ca-Na-HCO3, Mixed Ca-Mg-Cl, Ca-HCO3, and Na-Cl are the dominant water types in the study area. The principal component analysis suggests that Na+, Mg2+, Cl-, NO3-, and SO42- significantly contribute to groundwater chemistry. The K-means clustering and hierarchical cluster analysis classified groundwater samples into three clusters based on the hydrogeochemical characteristics. It is inferred that silicate weathering and reverse ion reactions through rock-water interaction control geogenic processes for groundwater chemistry. It is also inferred that regions with poor to unsuitable water quality indexes also have low GWPZ. Further, groundwater for irrigation is also accessed and found unsuitable at some locations. This research contributes to comprehending groundwater characteristics in analogous geological regions globally. Additionally, it assists in implementing preventive actions to mitigate groundwater contamination, consequently lowering health risks and formulating sustainable plans for the future.

Geochemical evaluation, ecological and human health risk assessment of potentially toxic elements in urban soil, Southern India.

Roadside soil contamination is mostly caused by human-caused pollutant deposition. PTEs are among the many substances that are harmful for both humans and the environment. PTE concentrations in roadside soil in Chennai, southern India, have been determined in this study. To evaluate the seriousness of the threats, more environmental and geochemical indices have been applied. 83 soil samples have been obtained from the study regions and focusing on important roads. Elemental analysis has been analyzed with ED-XRF and sieve-filtered samples focused on PTEs such as arsenic, barium, cobalt, chromium, copper, iron, potassium, nickel, lead, thorium, titanium, zinc, and uranium. Significant metallic variations have been found in soil samples around roads by the investigation. The elements this study examined section ascending in the following sequence: Fe > Ti > Zn > Cr > Pb > Cu > Ni > Th > As > U > K. In the research area, the CD classification denotes high contamination, whereas the CF indices show mild to significant pollution. PLI indicates moderate to high pollution, whereas EF suggests excessive enrichment. Igeo demonstrates a range from uncontaminated to highly contaminated. PERI showed high levels in the northern study region, whereas GUFI shows several hot spots indicating moderate to severe pollution. The Hazard Index (HI) values for all metals were less than one, demonstrating the absence of non-carcinogenic risks for both adults and children. Multivariate data show natural and anthropogenic PTEs in roadside soil. In addition, a soil quality monitoring system is needed to mitigate continual contamination risks.

Exploring metabolic effects of dipeptide feed media on CHO cell cultures by in silico model-guided flux analysis.

There is a growing interest in perfusion or continuous processes to achieve higher productivity of biopharmaceuticals in mammalian cell culture, specifically Chinese hamster ovary (CHO) cells, towards advanced biomanufacturing. These intensified bioprocesses highly require concentrated feed media in order to counteract their dilution effects. However, designing such condensed media formulation poses several challenges, particularly regarding the stability and solubility of specific amino acids. To address the difficulty and complexity in relevant media development, the biopharmaceutical industry has recently suggested forming dipeptides by combining one from problematic amino acids with selected pairs to compensate for limitations. In this study, we combined one of the lead amino acids, L-tyrosine, which is known for its poor solubility in water due to its aromatic ring and hydroxyl group, with glycine as the partner, thus forming glycyl-L-tyrosine (GY) dipeptide. Subsequently, we investigated the utilization of GY dipeptide during fed-batch cultures of IgG-producing CHO cells, by changing its concentrations (0.125 × , 0.25 × , 0.5 × , 1.0 × , and 2.0 ×). Multivariate statistical analysis of culture profiles was then conducted to identify and correlate the most significant nutrients with the production, followed by in silico model-guided analysis to systematically evaluate their effects on the culture performance, and elucidate metabolic states and cellular behaviors. As such, it allowed us to explain how the cells can more efficiently utilize GY dipeptide with respect to the balance of cofactor regeneration and energy distribution for the required biomass and protein synthesis. For example, our analysis results uncovered specific amino acids (Asn and Gln) and the 0.5 × GY dipeptide in the feed medium synergistically alleviated the metabolic bottleneck, resulting in enhanced IgG titer and productivity. In the validation experiments, we tested and observed that lower levels of Asn and Gln led to decreased secretion of toxic metabolites, enhanced longevity, and elevated specific cell growth and titer. KEY POINTS: • Explored the optimal Tyr dipeptide for the enhanced CHO cell culture performance • Systematically analyzed effects of dipeptide media by model-guided approach • Uncovered synergistic metabolic utilization of amino acids with dipeptide.

Ultra-high-performance liquid chromatography-quadrupole-time of flight-mass spectrometry combined with network pharmacology for analysis of potential quality markers of three processed products of Qingpi.

Qingpi, a well-known traditional Chinese medicine for qi-regulating and commonly processed into three types of pieces, has been widely used in the clinical application of liver disease for thousands of years. In this study, an ultra-high-performance liquid chromatography-quadrupole-time of flight-mass spectrometry approach along with multivariate statistical analysis was developed to assess and characterize the differentiations of three processed products and confirm the potential quality markers of Qingpi. In addition, a systematic analysis combined with network pharmacology and molecular docking was performed to clarify the potential mechanism of Qingpi for the treatment of liver disease. As a result, 18 components were identified and an integrated network of Qingpi-Components-Target-Pathway-Liver Disease was constructed. Eight compounds were finally screened out as the potential quality markers acting on ten main targets and pathways of liver disease. Molecular docking analysis results indicated that the quality markers had a good binding activity with the targets. Overall, this work preliminarily identified the potential quality markers of three processed products of Qingpi, and predicted its targets in the prevention and treatment of liver disease, which can provide supporting information for further study of the pharmacodynamic substances and mechanisms of Qingpi.

Evaluation of the key ingredient from the main production areas of Phellodendri Amurensis Cortex using ultra-high-performance liquid chromatography-quadrupole time-of-flight tandem mass spectrometry and ultra-high-performance liquid chromatography coupled to triple-quadrupole mass spectrometry.

Phellodendri Amurensis Cortex (PAC) is a medicinal herb that has been generally used to treat diarrhea and jaundice. In order to comprehensively evaluate the PAC in the main production areas quality, a qualitative and quantitative method with highly effective, sensitive, and reliable was developed. The chemical compositions of PAC were analyzed, and fingerprints were established by ultra-high-performance liquid chromatography-quadrupole time-of-flight tandem mass spectrometry (UPLC-Q-TOF-MS). Then, the determination of berberine, canthin-6-one, dictamnine, γ-fagarine, and magnoflorine from PAC samples was simultaneously performed using UPLC-QQQ-MS. Furthermore, the chemical components of PAC from different regions were compared and analyzed by combining hierarchical cluster analysis, principal component analysis, and orthogonal partial least squares discriminant analysis. A total of 58 compounds were identified, including 36 alkaloids, four phenylpropanoids, seven terpenoids, four flavonoids and their glycosides, an organic acid compound, and six other components. The fingerprint results show that samples have good similarity. Meanwhile, the content of the five ingredients in different habitats is quite different. By multivariate statistical analysis, 18 batches of PAC could be divided into three categories, and 20 components were identified as differential markers of various origins. A comprehensive method of PAC quality evaluation and chemical composition difference analysis was established, which provided the scientific basis for quality evaluation and further pharmacological mechanism research.

Chemical profile and difference analysis of four parts of Strobilanthes sarcorrhiza by ultrafast flow liquid chromatography coupled with quadrupole-time-of-flight mass spectrometry and multivariate statistical analysis.

Strobilanthes sarcorrhiza (CTS) is a medicinal plant with various pharmacological effects such as tonifying kidney and anti-inflammatory. However, the chemical composition and difference of its four parts (leaves, stems, rhizomes, and root tubers) have been rarely reported. In this study, ultrafast flow liquid chromatography coupled with quadrupole-time-of-flight MS was applied to analyze the chemical profile of CTS and identify 55 compounds, including terpenoids, phenylethanol glycosides, fatty acid derivatives, chain glycosides, flavonoid glycosides, and others. Among these compounds, 34 compounds were first identified in CTS. They were mainly terpenoids, phenylethanol glycosides, fatty acid derivatives, and so forth. Multivariate statistical analysis, such as principal component analysis and orthogonal partial least squares-discriminant analysis were also used to evaluate the difference in chemical compounds from the four parts of CTS. The results showed that phenylethanol glycosides were the main compounds of the underground parts, while terpenoids were the main compounds of the aboveground parts. This study revealed the chemical diversity and similarity of CTS and suggested that the rhizomes could be used as an alternative medicinal part to improve the resource utilization of CTS.

A novel strategy for the quality control of carbonized Typhae pollen using colorimeter, liquid chromatography-mass spectrometry, and efficacy evaluation coupled with multivariate statistical analysis.

In this study, a novel quality control strategy was proposed, aiming to establish a multivariate specification for the processing step by exploring the correlation between colors, chemical components, and hemostatic effects of the carbonized Typhae pollen (CTP) using multivariate statistical analysis. The CTP samples were stir-fried at different durations. Afterward, the colorimeter and LC-MS techniques were applied to characterize the CTP samples, followed by the determination of bleeding time and clotting time using mice to evaluate their hemostatic effect. Then, principal component analysis, hierarchical cluster analysis, and multi-block partial least squares were used for data analysis on colors, chemical components, and their correlation with the hemostatic effect. Consequently, 13 critical quality attributes (CQAs) of CTP were identified via multivariate statistical analysis-L*, a*, b*, 3,4-dihydroxybenzoic acid, 4-hydroxybenzoic acid, 3-hydroxybenzoic acid, quercetin-3-O-glucoside, azelaic acid, kaempferol-3-O-glucoside, quercetin, naringenin, kaempferol, and isorhamnetin. The multivariate specification method involving the 13 CQAs was developed and visualized in the latent variable space of the partial least squares model, indicating that the proposed method was successfully applied to assess the quality of CTP and the degree of carbonization. Most importantly, this study offers a novel insight into the control of processing for carbonized Chinese herbal medicines.

Exploring correlations between microplastics, microorganisms, and water quality in an urban drinking water source.

The microplastic pollution in freshwater system is gradually becoming more severe, which has led to increasing attention on the distribution and potential harmful effects of microplastics. Moreover, microplastics may have an impact on river ecology and pose risks to ecosystems. Therefore, it is important to reveal this process. This study aimed to explore correlations between microplastics and free-living microorganisms in an urban drinking water source of Xiangjiang River by using multivariate statistical analysis. The results indicated that the abundance of microplastics (size 50 µm to 5 mm) in surface water and sediments ranged from 0.72 to 18.6 (mean ± SD: 7.32 ± 2.36) items L-1 and 26.3-302 (150 ± 75.6) items kg-1 dry weight (dw), respectively, suggesting potential microplastic pollution despite the protected status as a drinking water source. Higher microplastic abundances were observed in urban areas and the downstream of wastewater plants, with mostly granular shape, transparent and black color as well as 50-100 µm in size. The multivariate statistical analysis presented that the abundance of microplastics is not significantly correlated with water indicators, due to the complexity of the abundance data. The water indicators showed an obvious correlation with microplastics in colors of transparent and black, and smaller sizes of 50-100 µm. This is also true for microplastics and microorganisms in water and sediment. Proteobacteria was the main prokaryote in water and sediments, being positively correlated with 50-100 µm microplastics; while Chloroplastida was the dominated eukaryotes, presenting a weak correlation with smaller-size microplastics. Overall, when considering the properties of microplastics such as shape, color and size, the potential correlations with water indicators and microorganisms were more evident than abundance. This study provides new insights into the multivariate statistical analysis, explaining the potential correlations among microplastic properties, microorganisms and environmental factors in a river system.

Study on the quality evaluation of the leaves of Croton tiglium from different regions based on quality markers.

METHODOLOGY: The chemical constituents of LCT were identified and quantified using high-performance liquid chromatography with a diode array detector. A characteristic fingerprint was then established and combined with multivariate statistical analysis of 16 common peaks and eight diterpenoids to identify the quality markers. INTRODUCTION: The leaves of Croton tiglium (LCT) have long been used in folk and ethnic medicine in China. Owing to the various regions, the chemical composition and content of LCT may differ, and hence, the quality of medicinal materials may be different. However, quality standards have not yet been established, although some studies have been conducted on their composition. OBJECTIVES: To quantitatively compare the chemical constituents of LCT from different areas and establish a quality evaluation of LCT based on quality markers. RESULTS: Eight quality markers selected based on 16 common peaks and three quality markers selected based on eight diterpenoids can distinguish LCT from three regions. The diterpenoids, including 12-O-acetylphorbol-13-(2-methylbutyrate) (3), 12-O-tiglyl-4-deoxy-4α-phorbol-13-acetate (6), and 12-O-(2-methyl)butyrylphorbol-13-tiglate (8), can be used as potential quality markers for the quality evaluation of LCT. CONCLUSION: Diterpenoids are highly efficient markers for quality evaluation. This study provides robust identification data and lays the foundation for formulating quality standards for LCT.

Interpreting the chemical changes and therapeutic effect of Coptidis Rhizoma against ulcerative colitis before and after processing based on mathematical statistics and network pharmacology.

INTRODUCTION: Coptidis Rhizoma (CR) is one of the most frequently used herbs to treat ulcerative colitis (UC) and is often processed before usage. However, the composition changes and therapeutic effects of CR before and after processing in the treatment of UC are still unclear. OBJECTIVE: The purpose of the study is to explore the chemical components and therapeutic effects of crude and processed CR. MATERIAL AND METHODS: CR was processed according to the 2020 version of the Chinese Pharmacopoeia. The liquid chromatography-mass spectrometry (LC-MS) and multivariate statistical analysis were used to screen the different compounds before and after processing. The network pharmacological prediction was carried out. The mechanism and therapeutic effects between crude and processed CR were verified by using dextran sulphate sodium-induced UC mice assay. RESULTS: Ten compounds distinguish crude and processed CR based on multivariate statistical analysis. Network pharmacology predicts that the 10 compounds mainly play a role through TNF-α and IL-6 targets and PI3K/Akt and HIF-1 signalling pathways, and these results are verified by molecular biology experiments. For IL-6, IL-10 and TNF-α inflammatory factors, CR is not effective, while CR stir-fried with Evodiae Fructus (CRFE) and ginger juice (CRGJ) are. For PI3K/p-Akt, Cleaved caspase3, NF- κBp65 and HIF-1α signalling pathways, CR has therapeutic effects, while CRFE and CRGJ are significant. CONCLUSION: Overall, CRFE and CRGJ show better effects in treating UC. The chemical changes of processing and the efficacy of processed CR are correlated, which provides a scientific basis for the clinical use of crude and processed CR.

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.

"UHPLC-Q-TOF/MS-chemometrics-network pharmacology" integrated strategy to discover quality markers of raw and stir-fried Fructus Tribuli and process optimization of stir-fried Fructus Tribuli.

INTRODUCTION: Fructus Tribuli, the dried ripe fruit of Tribulus terrestris L., has various beneficial effects, including liver-calming and depression-relieving effects. Raw Fructus Tribuli (RFT) and stir-fried Fructus Tribuli (SFT) are included in the Chinese Pharmacopoeia 2020 edition (Ch. P 2020). However, owing to the lack of specific regulations on SFT-processing parameters in Ch. P 2020, it is difficult to ensure the quality of commercially available SFT. OBJECTIVE: The present study aimed to screen the quality markers (Q-markers) of RFT and SFT and optimize the processing technology of SFT based on the identified Q-markers. METHODS: First, the ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF/MS) technology as well as multiple statistical analysis along with network pharmacology was used to comprehensively identify the Q-markers of RFT and SFT. Then, based on single-factor experiments, the Box-Behnken design (BBD) response surface methodology (RSM) was used to optimize the processing technology of SFT and perform process validation. RESULTS: A total of 63 components were identified in RFT and SFT extracts. Terrestrosin D and Terrestrosin K were initially considered the Q-markers of RFT and SFT, respectively. The optimum processing technology conditions were 208°C, 14 min, and 60 r·min-1. Three batches of process validation were performed, and the mean composite score was 56.87, with a relative standard deviation (RSD) value of 1.13%. CONCLUSION: The content of steroidal saponin components in RFT was significantly different before and after stir-frying. Terrestrosin D and Terrestrosin K were validated as the Q-markers of RFT and SFT, respectively. The identification of Q-markers for RFT and SFT offered a clear index for optimizing the SFT-processing technology and provided a basis for the quality control of RFT and SFT decoction pieces.

Primary Human M2 Macrophage Subtypes Are Distinguishable by Aqueous Metabolite Profiles.

The complexity of macrophage (MΦ) plasticity and polarization states, which include classically activated pro-inflammatory (M1) and alternatively activated anti-inflammatory (M2) MΦ phenotypes, is becoming increasingly appreciated. Within the M2 MΦ polarization state, M2a, M2b, M2c, and M2d MΦ subcategories have been defined based on their expression of specific cell surface receptors, secreted cytokines, and specialized immune effector functions. The importance of immunometabolic networks in mediating the function and regulation of MΦ immune responses is also being increasingly recognized, although the exact mechanisms and extent of metabolic modulation of MΦ subtype phenotypes and functions remain incompletely understood. In this study, proton (1H) nuclear magnetic resonance (NMR) metabolomics was employed to determine the polar metabolomes of M2 MΦ subtypes and to investigate the relationship between aqueous metabolite profiles and M2 MΦ functional phenotypes. Results from this study demonstrate that M2a MΦs are most distinct from M2b, M2c, and M2d MΦ subtypes, and that M2b MΦs display several metabolic traits associated with an M1-like MΦ phenotype. The significance of metabolome differences for metabolites implicated in glycolysis, the tricarboxylic acid (TCA) cycle, phospholipid metabolism, and creatine-phosphocreatine cycling is discussed. Altogether, this study provides biochemical insights into the role of metabolism in mediating the specialized effector functions of distinct M2 MΦ subtypes and supports the concept of a continuum of macrophage activation states rather than two well-separated and functionally distinct M1/M2 MΦ classes, as originally proposed within a classical M1/M2 MΦ framework.

Exploring the Effect of Milk Fat on Fermented Milk Flavor Based on Gas Chromatography-Ion Mobility Spectrometry (GC-IMS) and Multivariate Statistical Analysis.

Milk fat is a premium nutritional health product, yet there is a lack of high-fat dairy products for daily consumption in the current market. This study investigated the influence of different milk fat contents on the physicochemical and textural properties of fermented milk. The research revealed that an increase in milkfat content significantly improved the water-holding capacity, syneresis, color, hardness, springiness, gumminess, and chewiness of fermented milk, while showing minimal changes in pH and total titratable acidity. Response surface analysis indicated that fermented milk with 25% milk fat, 2.5% inoculum, a fermentation time of 16 h, and a fermentation temperature of 30 °C exhibited the highest overall acceptability. Using GC-IMS technology, 36 volatile compounds were identified, with an increase in milk fat content leading to elevated levels of ketone compounds, and 14 compounds were defined as key aroma compounds (ROAV > 1). Electronic nose distinguished samples with different milk fat contents. The results demonstrate that an increase in milk fat content enhances the physicochemical and flavor attributes of fermented milk. This work provides theoretical references for the production and development of high-fat fermented milk.

Comparative Analysis of Volatile Compounds in the Flower Buds of Three Panax Species Using Fast Gas Chromatography Electronic Nose, Headspace-Gas Chromatography-Ion Mobility Spectrometry, and Headspace Solid Phase Microextraction-Gas Chromatography-Mass Spectrometry Coupled with Multivariate Statistical Analysis.

The flower buds of three Panax species (PGF: P. ginseng; PQF: P. quinquefolius; PNF: P. notoginseng) widely consumed as health tea are easily confused in market circulation. We aimed to develop a green, fast, and easy analysis strategy to distinguish PGF, PQF, and PNF. In this work, fast gas chromatography electronic nose (fast GC e-nose), headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS), and headspace solid phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC-MS) were utilized to comprehensively analyze the volatile organic components (VOCs) of three flowers. Meanwhile, a principal component analysis (PCA) and heatmap were applied to distinguish the VOCs identified in PGF, PQF, and PNF. A random forest (RF) analysis was used to screen key factors affecting the discrimination. As a result, 39, 68, and 78 VOCs were identified in three flowers using fast GC e-nose, HS-GC-IMS, and HS-SPME-GC-MS. Nine VOCs were selected as potential chemical markers based on a model of RF for distinguishing these three species. Conclusively, a complete VOC analysis strategy was created to provide a methodological reference for the rapid, simple, and environmentally friendly detection and identification of food products (tea, oil, honey, etc.) and herbs with flavor characteristics and to provide a basis for further specification of their quality and base sources.

Spatiotemporal variations, sources, pollution status and health risk assessment of dissolved trace elements in a major Arabian Sea draining river: insights from multivariate statistical and machine learning approaches.

River Mahi drains through semi-arid regions (Western India) and is a major Arabian Sea draining river. As the principal surface water source, its water quality is important to the regional population. Therefore, the river water was sampled extensively (n = 64, 16 locations, 4 seasons and 2 years) and analyzed for 11 trace elements (TEs; Sr, V, Cu, Ni, Zn, Cd, Ba, Cr, Mn, Fe, and Co). Machine learning (ML) and multivariate statistical analysis (MVSA) were applied to investigate their possible sources, spatial-temporal-annual variations, evaluate multiple water quality parameters [heavy metal pollution index (HPI), heavy metal evaluation index (HEI)], and health indices [hazard quotient (HQ), and hazard index (THI)] associated with TEs. TE levels were higher than their corresponding world average values in 100% (Sr, V and Zn), 78%(Cu), 41%(Ni), 27%(Cr), 9%(Cd), 8%(Ba), 8%(Co), 6%(Fe), and 0%(Mn), of the samples. Three principal components (PCs) accounted for 74.5% of the TE variance: PC-1 (Fe, Co, Mn and Cu) and PC-2 (Sr and Ba) are contributed from geogenic sources, while PC-3 (Cr, Ni and Zn) are derived from geogenic and anthropogenic sources. HPI, HEI, HQ and THI all indicate that water quality is good for domestic purposes and poses little hazard. ML identified Random forest as the most suitable model for predicting HEI class (accuracy: 92%, recall: 92% and precision: 94%). Even with a limited dataset, the study underscores the potential application of ML to predictive classification modeling.

Diel variation of plankton in the highly impacted freshwater zone of Hooghly estuary in relation to ecological alteration.

Plankton are promising ecological monitoring tool that responds quickly to any sort of aquatic ecological alteration, of which many of them are much susceptible to ecological variations. Therefore, monitoring shifts in plankton composition can indicate changes in water quality and aid to identify potential pollution sources. In the present study, the variation in plankton dynamics in relation to ecological variables were monitored in the freshwater zone of the Hooghly estuary from May 2020 to April 2021. The study was conducted in the interval of every six hours. i.e., at 6 A.M., 12 P.M., 6 P.M., and 12 A.M. The present finding revealed the occurrence of 54 phytoplankton and 20 zooplankton taxa/species. Diel variation revealed that among different time intervals, the highest abundance of phytoplankton was recorded 28,307 cells l-1 at 12 P.M, while the lowest was recorded 10,632 cells l-1 at 6 A.M. However, the highest zooplankton abundance was observed 804 ind l-1 at 6 A.M., and the lowest was recorded 156 ind l-1 at 6 P.M. The ANOVA (p < 0.05) analysis indicated significant diel variation for many planktonic genera. The CCA exhibited that most of the phytoplankton were influenced by multiple water quality variables such as temperature, turbidity, calcium, pH, salinity, DO, and nutrients. However, the majority of the zooplankton were affected by turbidity, total phosphorus, sulphate, calcium and available nitrogen. Significant seasonal variation in plankton composition has also been observed. The present study will help to determine the varying diel pattern of planktons in retort to alterations in the water quality parameters and varying ecological niches.

[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.