Chemometric Analysis Research Articles

Chemometric Analysis and Human Health Implications of Trace and Heavy/Non-Essential Metals through ingestion of Carbonated and Non-Carbonated Beverages.

Elevated levels of trace metals (TMs) and heavy/non-essential metals (HnMs) in commonly consumed beverages concern the public and regulatory agencies. Thus, frequent monitoring of these metals is critically important. The present study intended to assess TMs and HnMs concentrations and associated health risks in beverages. Ten metals, such as Mn, Co, Cr, Cu, and Zn (TMs) and Ni, Cd, Pb, Al, and As (HnMs), were quantified in different beverage brands categorized into two groups such as non-carbonated and carbonated beverages. Chemometric analysis such as hierarchical cluster analysis (HCA), Pearson's correlation coefficient (PCC), and principal component analysis (PCA) were also performed to demonstrate the possible natural and anthropogenic sources of metal contamination. Among the TMs, the mean concentration of Zn (233.3 ± 3.3-291.7 ± 3.2µg/L) followed by Mn (119.0 ± 2.3-146.4 ± 2.2µg/L) was found highest in both carbonated and non-carbonated beverage samples. In the case of HnMs, the lowest mean concentration of Cd (7.4 ± 0.9-18.6 ± 1.2µg/L) followed by Pb (4.1 ± 0.4-4.5 ± 0.4µg/L) was observed in both types of beverage samples. The tolerable dietary intake (TDI) value for Ni and provisional tolerable monthly intake (PTMI) value for Cd were higher than the value established by the WHO and EFSA. The computed values of the hazard index (HI < 1) and the cumulative cancer risk (CCR) indicated a low risk of exposure.

Ultraviolet–Visible-Near InfraRed spectroscopy for assessing metal powder cross-contamination: A multivariate approach for a quantitative analysis

The last few years have seen an increasing use of spherical metals powders to produce bulk parts through metal forming technologies like Additive Manufacturing and Metal Injection Molding. This, coupled with the wide availability of metal powders, leads to a critical issue: contamination across different systems in different process steps. Consequently, it is necessary to find a new, fast, and reliable analysis sensible to tiny traces of contamination. This work evaluates the applicability of Ultraviolet–Visible-Near InfraRed (UV–Vis-NIR) spectroscopy, a technique providing information on powders’ reflectance, for studying contaminated powders. This work focuses on assessing 3 binary systems obtained from the cross-contamination of 3 components (A92618, C10200 and S31603) in a low contamination range (from 0.5 vol% to vol. 6%) and in a high contamination range (25 vol% and vol.50%). After the UV–Vis-NIR analysis, multivariate analysis has been used to obtain quantitative results. Results show that, as the contamination level increases in the binary system, the shape of spectra changes and becomes progressively more similar to the contaminant one. The chemometric analysis allows the detection of the contaminant type and its concentration percentage in the contaminated powder.

Alkaloids from Siparuna (Siparunaceae) are predicted as the inhibitors of proteolysis and plasma coagulation caused by snake venom and potentially counteract phospholipase A2 activity of Bothrops jararaca

Ethnopharmacological relevanceSnakebite envenomation (SBE) is the world's most lethal neglected tropical disease. Bothrops jararaca is the species that causes the greatest number of SBEs in the South and Southeastern of Brazil. The main symptoms are local (inflammation, edema, hemorrhage, and myonecrosis) and systemic (hemorrhage, hemostatic alterations with consumptive coagulopathy, and death) effects. Species of the genus Siparuna, Siparunaceae, are used in folk and traditional medicine to treat SBE. However, limited information is available concerning Brazilian Siparuna species against SBE. Aim of the studyTo investigate the correlation between the compounds present in the extracts of five Siparuna species as potential agents against proteolytic activity, plasma coagulation, and phospholipase A2 (PLA2) activity caused by B. jararaca venom, using data obtained by UHPLC-MS/MS, biological activity, and multivariate statistics. Materials and methodsThe ethanol extracts from leaves of S. ficoides, S. decipiens, S. glycycarpa, S. reginae, and S. cymosa were fractionated by liquid-liquid extraction using different solvents of increasing polarity (hexane, dichloromethane, ethyl acetate, and n-butanol), affording their respective extracts, totaling 25 samples that were assayed through in vitro plasma coagulation and proteolytic activity assays. Moreover, the extracts were analyzed by UHPLC-MS/MS, using electrospray ionization (ESI) and atmospheric-pressure chemical ionization (APCI) in negative and positive ionization modes. The data was processed in MZmine v. 2.53 and evaluated by multivariate statistical tests (PLS) using the software UnscramblerX v. 10.4. These data were also used to build molecular networks (GNPS), and some ions of interest could be annotated using the library of molecules on the GNPS platform. ResultsA total of 19 extracts inhibited B. jararaca-induced plasma coagulation, with emphasis on S. cymosa and S. reginae (800 s). The inhibition of the proteolytic activity was also promising, ranging from 16% (S. glycycarpa) to 99% (S. cymosa, S. decipiens, and S. reginae). In addition, most extracts from S. cymosa and S. reginae inhibited 70–90% of PLA2 activity. Based on data from positive mode APCI analyses, it was possible to obtain a statistic model with reliable predictive capacity which exhibited an average R2 of 0.95 and a Q2 of 0.88, indicating a robust fit. This process revealed five ions, identified as the alkaloids: coclaurine (1), stepholidine (2) O-methylisopiline (3), nornantenine (4) and laurolitsine (5). This is the first study to evidence the potential antivenom of alkaloids from Siparuna species. ConclusionsAltogether, our results give support to the popular use of Siparuna extracts in SBE accidents, suggesting their potential as an alternative or complementary strategy against envenoming by B. jararaca venom. The predicted ions in the chemometric analysis for the assayed activities can also be correlated with the blocking activity and encourage the continuation of this study for possible isolation and testing of individual compounds on the used models.

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

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. The study aimed to assess the quality of PFH from different sources and to predict markers that would help assess quality. 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. 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. 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.

Impact of Encapsulated Saccharomyces cerevisiae Yeasts on the Chemical and Sensory Profiles of Sparkling Cider Produced by the Champenoise Method

The cider market has been significantly expanding and gaining momentum in Eastern Europe. As such, the aim of this study was to obtain sparkling cider via the Champenoise method using two Romanian apple varieties (Topaz and Red Topaz) alongside the employment of two fermentations. Four yeast strains were used in the first fermentation, while encapsulated Saccharomyces cerevisiae was used in the second fermentation. The resulting cider was subjected to a comprehensive investigation to quantitatively determine the carbohydrates, organic acids, volatile and phenolic compounds, and amino acids from all the cider samples. A trained panel evaluated the sensory profile of the samples, and a chemometric analysis was used to interpret the data. Secondary fermentation increased the accumulation of malic acid and lactic acid, as well as the volatile profile complexity. The total polyphenol content in the sparkling cider samples increased by almost 20% in the S. cerevisiae sample and over 217% in the P. kluyveri + S. cerevisiae sample compared to the base cider. Additionally, studying the production and consumption trends of sparkling cider offers valuable insights for both producers and consumers. By understanding consumer preferences and refining production techniques, the industry can deliver higher-quality products that better align with market demands.

LC-ESI-QTOF-MS/MS Identification and Characterization of Phenolic Compounds from Leaves of Australian Myrtles and Their Antioxidant Activities.

Phenolic compounds, present in plants, provide substantial health advantages, such as antioxidant and anti-inflammatory properties, which enhance cardiovascular and cognitive well-being. Australia is enriched with a wide range of plants with phytopharmacological potential, which needs to be fully elucidated. In this context, we analyzed leaves of aniseed myrtle (Syzygium anisatum), lemon myrtle (Backhousia citriodora), and cinnamon myrtle (Backhousia myrtifolia) for their complex phytochemical profile and antioxidant potential. LC-ESI-QTOF-MS/MS was applied for screening and characterizing these Australian myrtles' phenolic compounds and the structure-function relation of phenolic compounds. This study identified 145 and quantified/semi-quantified 27 phenolic compounds in these Australian myrtles. Furthermore, phenolic contents (total phenolic content (TPC), total condensed tannins (TCT), and total flavonoids (TFC)) and antioxidant potential of phenolic extracts from the leaves of Australian myrtles were quantified. Aniseed myrtle was quantified with the highest TPC (52.49 ± 3.55 mg GAE/g) and total antioxidant potential than other selected myrtles. Catechin, epicatechin, isovitexin, cinnamic acid, and quercetin were quantified as Australian myrtles' most abundant phenolic compounds. Moreover, chemometric analysis further validated the results. This study provides a new insight into the novel potent bioactive phenolic compounds from Australian myrtles that could be potentially useful for functional, nutraceutical, and therapeutic applications.

Establishment of chemical fingerprint and determination of main active ingredients in Centellae Herba by HPLC combined with multivariate chemometrics analysis

AbstractIn this paper, a simple and efficient high‐performance liquid chromatography method was established to analyze the chemical composition fingerprint of Centellae Herba (CHA) and determine five triterpenoid active components in CHA, namely, asiaticoside B (AB), madecassoside, asiaticoside, madecasic acid, and asiaticoic acid. The separation of the compounds was carried out on an XD‐C18 column (250 mm × 4.6 mm, 5 µm), the wavelength of the ultraviolet detector was set to 205 nm, and the mobile phase was composed of acetonitrile −0.05% phosphoric acid, 2 mmol/L β‐cyclodextrin aqueous solution, and gradient elution at the flow rate of 1.0 mL/min. A general chromatographic fingerprint consisting of 20 characteristic peaks of 18 batches of CHA samples was established, and the samples were classified and evaluated by similarity analysis, hierarchical cluster analysis, and principal component analysis combined with multivariate econometric analysis. In quantitative analysis, all calibration curves showed good linear regression in the test range (r &gt; 0.999), the average recovery was 96.12%–104.63%, and the relative standard deviations of repeatability and stability were less than 2.00%. The results show that the method is accurate and effective and can be used for the comprehensive quality control of CHA.

The impact of normothermic and hypothermic preservation methods on kidney lipidome-comparative study using chemical biopsy with microextraction probes.

Normothermic ex vivo kidney perfusion (NEVKP) is designed to replicate physiological conditions to improve graft outcomes. A comparison of the impact of hypothermic and normothermic preservation techniques on graft quality was performed by lipidomic profiling using solid-phase microextraction (SPME) chemical biopsy as a minimally invasive sampling approach. Direct kidney sampling was conducted using SPME probes coated with a mixed-mode extraction phase in a porcine autotransplantation model of the renal donor after cardiac death, comparing three preservation methods: static cold storage (SCS), NEVKP, and hypothermic machine perfusion (HMP). The lipidomic analysis was done using ultra-high-performance liquid chromatography coupled with a Q-Exactive Focus Orbitrap mass spectrometer. Chemometric analysis showed that the NEVLP group was separated from SCS and HMP groups. Further in-depth analyses indicated significantly (p < 0.05, VIP > 1) higher levels of acylcarnitines, phosphocholines, ether-linked and longer-chain phosphoethanolamines, triacylglycerols and most lysophosphocholines and lysophosphoethanolamines in the hypothermic preservation group. The results showed that the preservation temperature has a more significant impact on the lipidomic profile of the kidney than the preservation method's mechanical characteristics. Higher levels of lipids detected in the hypothermic preservation group may be related to ischemia-reperfusion injury, mitochondrial dysfunction, pro-inflammatory effect, and oxidative stress. Obtained results suggest the NEVKP method's beneficial effect on graft function and confirm that SPME chemical biopsy enables low-invasive and repeated sampling of the same tissue, allowing tracking alterations in the graft throughout the entire transplantation procedure.

Opportunities and Challenges: Process Raman for the Real-Time Release Testing (RTRT) of Extended-Release Formulations

The use of a process analytical technology has been demonstrated using near-infrared spectroscopy for continuous manufacturing of pharmaceutical formulations and is within the scope of the U.S. Food and Drug Administration's real-time release testing initiative. While effective for simple formulations, this preliminary study investigates whether such a spectroscopic surrogate application can replace pharmaceutical dissolution testing for extended-release formulations. In this study, we will assess the use of process Raman spectroscopy for real-time dissolution testing. Extended-release tablet formulations often accomplish the release rate delay through the addition of gelling agents. In this work, hydroxypropyl methylcellulose (HPMC) polymers were used to formulate extended-release niacin tablets. Process Raman spectroscopy was evaluated as a tool to effectively model dissolution profiles to determine if the optical technique has the ability to differentiate HPMC polymers from the background and be selective for the polymer type employed. Our preliminary work indicates that while Raman can effectively detect and monitor the niacin response of the tablet formulations, there are not enough unique spectral features between the different HPMC polymers to selectively resolve their responses. Additional measurements and chemometric analysis might suggest otherwise. Thus, for extended-release tablet applications with continuous manufacturing, further dissolution surrogate development is needed.

Cultivar authentication of olive oil from Ionian islands using volatile compounds and chemometric analyses

Two hundred and twenty-three olive samples of different olive cultivars (Koroneiki, Asprolia, Lianolia, Ntopia, Thiaki, Mavrolia, and Others) grown in the Ionian islands (Kefalonia, Kerkyra, Leukada, and Zakynthos) were subjected to headspace solid phase microextraction coupled to gas chromatography/mass spectrometry analysis. The aim of the study was to characterize the aroma pattern of these olive oil cultivars, and track whether specific volatile compounds could be used for olive oil cultivar authentication using chemometrics. Multivariate analysis of variance implemented on the semi-quantitative data of volatile compounds (alcohols, aldehydes, benzene derivatives, esters, hydrocarbons, ketones, and terpenoids), showed that olive cultivar had a significant impact on the volatile composition of olive oil samples. Factor analysis and linear discriminant analysis indicated those specific volatile compounds that could be related to olive oil cultivar and established statistical models for the olive oil cultivar authentication from Ionian islands, thus indicating a characteristic aroma fingerprint of these olive oils.

Effect of spreading time on the taste quality of steamed green tea based on E-tongue evaluation and chemometric statistical analysis

Effect of spreading time on the taste quality of steamed green tea based on E-tongue evaluation and chemometric statistical analysis

Modelling and numerical methods for identifying low-level adulteration in ground beef using near-infrared hyperspectral imaging (NIR-HSI)

Owing to the inherent characteristics of ground beef, adulteration presents a substantial risk for suppliers and consumers alike. This study developed a robust and novel method for identifying replacement fraud in ground beef with beef liver, beef heart, and pork using Near Infrared-Hyperspectral Imaging (NIR-HSI) coupled with chemometric and other statistical methods. More specifically, NIR-HSI provided an efficient and accurate means of identifying each type of adulteration using the classification model Genetic Algorithm (GA) - Backpropagation Artificial Neural Network (BPANN), showing perfect sensitivity and specificity (a value of 1.00) for the calibration and the validation sets for all types of adulteration. As an alternative to chemometric analysis, Hyperspectral Imaging-Root Mean Square (HSI-RMS) value, based on the RMScut-off calculation, was determined to discriminate types of adulterations without the need of resource-intensive modelling. This HSI-RMS approach provides a simple-to-use method that avoids the complexity of HSI data processing and aims to directly understand the similarity between different spectra of one sample in the pixel level. Different types of adulteration show noticeable differences reflected in the HSI-RMS value (varying from 55 to 1439), which demonstrate the potential of HSI-RMS concept as a novel and valuable alternative for assessing the HSI data and facilitating the identification of adulterants.

Effect of environmental conditions and seasons on the growth, yield, and essential oil composition of Foeniculum vulgare L.

Foeniculum vulgare (Fennel) oils have an essential function in the food and therapeutic industries. The study’s purpose was to describe how different environmental circumstances and locations in Egypt affected the fennel oil yields and compositions. To assess the growth, yield, and essential oil constituents of F. vulgare at four differing agro-ecological regions in Egypt (El-Minia Governorate, Bahariya Oasis, El-Sharkia Governorate, and Aswan Governorate) at two different planting dates, in-field study was performed throughout the seasons 2019/2020 and 2020/2021. According to the data, there are highly significant differences between locations and sowing dates; the second date (15th November) is the best date for planting fennel plants. Plants grown in the Bahariya Oasis location had the maximum oil yield in mL/plant and L/acre, whereas the Aswan location had the highest percentage of EO. Eight EO samples underwent GC-MS analysis and chemometric analysis, including principal component analysis (PCA) and agglomerative hierarchical clustering (AHC), yielding identification of a total of 22 compounds. EOs from plants grown in various environments varied significantly in terms of their chemical composition, mainly components‘ concentrations. The main components were identified as estragole (66.62-89.73%), D-limonene (5.76-17.04%), and fenchone (2.02-9.23%). In samples gathered on November 15, 2020-2021, at the Bahariya Sekem Farm, anethole was found at a high concentration (12.79%), despite the compound’s absence or minimal presence in the other EOs. According to the current study findings, modulation of the cultivation and ecological circumstances can be used for the improvement of funnel EO.

Trace element status in canine endocrine diseases

A balanced trace element status is essential for the optimal functioning of all organisms. However, their concentrations are often altered in diverse medical conditions. This study investigated the trace element profiles in plasma samples of dogs with endocrine diseases and used chemometric techniques to explore their associations with biochemical data. Thirteen elements (As, Cd, Co, Cr, Cu, Fe, Hg, Mn, Mo, Ni, Pb, Se and Zn) were measured in 40 dogs with hyperadrenocorticism (HAC), 29 dogs with diabetes mellitus (DM), 11 dogs with hypothyroidism (HT) and 30 control dogs using inductively coupled plasma mass spectrometry (ICP-MS). Statistically significant differences were observed for As, Cu, Mo, Se and Zn. In comparison with the control group, the HT patients had higher As and lower Se levels, while the HAC group had higher concentrations of Mo. All three disease groups had higher Cu and Zn concentrations than the control group, with the DM group having higher Cu concentrations and the HAC group higher Zn concentrations than the other endocrinopathy groups. The chemometric analysis revealed distinctive association patterns for discriminating each pathology group and the control group. Moreover, the analysis revealed the following associations: Mo with glucose levels and Cu with fructosamine levels in the DM group, As with cortisol levels in the HAC group, and Se with TT4 levels and As with TSH levels in the HT group. The study findings provide valuable insights into the complex relationships between trace elements and endocrinopathies, elucidating the associations with biochemical markers in these diseases. Larger-scale studies are necessary to fully understand the observed relationships and explore the potential clinical applications.

Calafate (Berberis microphylla G. Forst) Populations from Chilean Patagonia Exhibit Similar Structuring at the Genetic and Metabolic Levels

Berberis microphylla, commonly known as calafate, is one of the most promising species of Chilean Patagonia to be domesticated, due to its anthocyanin-rich berries. The main aim of this study was to understand the genetic structure of the wild populations of B. microphylla in the main regions where it grows and its relationship with phenolic secondary metabolite profiles. Ripe berry samples and leaves were collected from the Aysén and Magallanes regions. Genetic analyses were carried out using 18 microsatellite markers. Phenolic compounds were extracted from the ripe fruits and were quantified using high-performance liquid chromatography (HPLC). Their antioxidant capacity was determined according to the Trolox equivalent antioxidant capacity (TEAC) assay. Total phenols were measured as their absorbance at a wavelength of 280 nm. Both the genetic and chemometric data were explored using unsupervised and supervised methods. The genetic markers suggest the existence of three groups, two of them corresponding to the Aysén and Magallanes samples, and the third corresponding to Chile Chico (a district in Aysén), which was the most divergent of the three. Similar results were observed in the phenolic profile obtained with chemometric analysis, with the same samples forming a separate third group. The differentiation achieved using the genetic and chemical data may be the result of intrinsic genetic differences, environmental effects on fruit maturity, or the sum of both factors. These are all points to consider in the domestication of this valuable species by selecting individuals with desirable traits and contrasting phenotypes.

Fortification in Jaggery for Anti-Oxidant and Neuroprotective Benefits: Standardization, Sensory Preference, and Chemometric Analysis

Fortification in Jaggery for Anti-Oxidant and Neuroprotective Benefits: Standardization, Sensory Preference, and Chemometric Analysis

Chemical Relationship among Genetically Authenticated Medicinal Species of Genus Angelica.

The genus Angelica comprises various species utilized for diverse medicinal purposes, with differences attributed to the varying levels or types of inherent chemical components in each species. This study employed DNA barcode analysis and HPLC analysis to genetically authenticate and chemically classify eight medicinal Angelica species (n = 106) as well as two non-medicinal species (n = 14) that have been misused. Nucleotide sequence analysis of the nuclear internal transcribed spacer (ITS) region revealed differences ranging from 11 to 117 bp, while psbA-trnH showed variances of 3 to 95 bp, respectively. Phylogenetic analysis grouped all samples except Angelica sinensis into the same cluster, with some counterfeits forming separate clusters. Verification using the NCBI database confirmed the feasibility of species identification. For chemical identification, a robust quantitative HPLC analysis method was developed for 46 marker compounds. Subsequently, two A. reflexa-specific and seven A. biserrata-specific marker compounds were identified, alongside non-specific markers. Moreover, chemometric clustering analysis reflecting differences in chemical content between species revealed that most samples formed distinct clusters according to the plant species. However, some samples formed mixed clusters containing different species. These findings offer crucial insights for the standardization and quality control of medicinal Angelica species.

1H-NMR Metabolomic Study of the Mushroom Pleurotus djamor for the Identification of Nematocidal Compounds.

Due to the increasing populations of anthelmintic-resistant gastrointestinal nematodes and as a consequence of the adverse effects of synthetic drugs, this study focuses on the search for secondary metabolites with nematocidal activity from the edible mushroom Pleurotus djamor using The proton nuclear magnetic resonance (1H-NMR) metabolomics. The highest activity was shown by the ethyl acetate fractions of mycelium (EC50 290.8 µg/mL) and basidiomes (EC50 282.7 µg/mL). Principal component analysis (PCA) and hierarchical data analysis (HCA) of the 1H-NMR metabolic profiles data showed that the ethanolic extracts, the ethyl acetate, butanol, and water fractions from mycelium have different metabolic profiles than those from basidiomes, while low polarity (hexane) fractions from both stages of fungal development show similar profiles. Orthogonal partial least squares discriminant analysis (OPLS-DA) allowed the identification of signals in the 1H-NMR metabolic profile associated with nematocidal activity. The signals yielded via OPLS-DA and bidimensional NMR analysis allowed the identification of uracil as a component in the ethyl acetate fraction from basidiomes, with an EC50 of 237.7 µg/mL. The results obtained showed that chemometric analyses of the 1H-NMR metabolic profiles represent a viable strategy for the identification of bioactive compounds from samples with complex chemical profiles.

Klang River Water Quality Assessment and Its Effects on Human Health Using Chemometric Analysis

Introduction: River water pollution has been a significant hazard to human health and is associated with severe health risks. This study evaluates water quality and heavy metal levels in the Klang River, analyzing their health risks through chemometric analysis. Methods: Inductively Coupled Plasma-Mass Spectrometry (ICP-MS) was used to analyse the heavy metal contents in river water samples obtained from 9 sampling stations. Chemometric statistical techniques (principal component analysis (PCA) and hierarchical cluster analysis (HCA)) are employed to identify the sources of physicochemical properties and heavy metals. The human health risk was evaluated using statistical analysis, apart from hazard quotient (HQ), hazard index (HI), and carcinogenic risk (CR). Results and Discussion: Results showed that the physicochemical parameters were within acceptable limits. The concentration of heavy metals was found to follow a decreasing order of As &gt; Ni below permissible levels, except at P9 and P8. PCA and HCA showed important connections among parameters, emphasizing that COD, NH3N, and TDS are key factors affecting Klang River water quality. Conclusion: The study assesses pollution risks in the Klang River, offering crucial insights for sustainable estuary management. It highlights significant changes in temperature, pH, TDS, BOD, DO, and NH3N levels, along with specific trends in heavy metal concentrations. The Health Risk Assessment indicates acceptable HQ and Target Cancer Risk values. However, the study's limited sample sites and focused timeframe might hinder understanding long-term patterns and regional differences. Extended data collection and additional information are necessary to improve water quality management and protect public health

Chemometric analysis illuminates the relationship among browning, polyphenol degradation, Maillard reaction and flavor variation of 5 jujube fruits during air-impingement jet drying

This study was designed to reveal the relationship among browning, polyphenol degradation, Maillard reaction (MR) and flavor variation in jujube fruit (JF) during air-impingement jet drying (AIJD). Five kinds of JFs were dried by AIJD at 60 °C and vacuum freeze drying. Colorimeter and chemometric analysis found that AIJD induced color changes of JF pulp and peel. AIJD also reduced the total polyphenols content and total flavonoids levels in JF. The Fe3+ reducing capacity and 2,2′-Azinobis-(3-ethylbenzothiazoline-6-sulphonate) cationic radical scavenging capacity of JF were reduced by 31.6% and 8.2%, respectively. Seven polyphenols were identified in JF, and epicatechin was found related to change of JF pulp color by sparse partial least square (sPLS). sPLS revealed that 3-deoxy glucosone, N-ε-carboxymethyl-l-lysine and 5-hydroxymethylfurfural associated with JF color. sPLS found that MR generated 3-methyl-butanoic acid and cyclobutanone during AIJD of JF. Chemometrics is an effective tool to disclose mechanism of color changes in food.