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The quality and the security of preparations in hospital centres are essential to guarantee the patient's safety. The development of fast and efficient analytical methods is required to control the finished product before use. In this context, the study aimed to compare the performance and interchangeability of two spectral analytical methods: the flow injection analysis (FIA) with UV detection and the Raman spectroscopy for the quality control of preparation before use to quantify the remdesivir as a SARS‐CoV‐2 drug. A quantitative study of remdesivir was performed using clinically relevant concentration solutions ranging from 0.25 to 1.625 mg.mL−1 in 0.9% NaCl. Samples were analysed by FIA‐UV at 245 nm and by a handheld Raman spectroscopy at 785 nm. Quantitative models were developed using a calibration set (n = 45 samples) and optimized using a validation set (n = 27). An external validation test set (n = 58) was used to compare the two methods by a Bland–Altman plot. Partial least square regression was used to analyse Raman spectra, while univariate analysis was performed at 245 nm for FIA‐UV. The regression coefficient was higher than 0.990 for both methods, and the root mean square error of prediction was 0.031 mg.mL−1 for Raman spectroscopy. The Bland–Altman plot confirmed the interchangeability of the two methods and the potential of Raman spectroscopy to control remdesivir during clinical preparation in the hospital. [ABSTRACT FROM AUTHOR]

The interaction of phytopathogenic organisms and plants generates physiological and biochemical changes in the latter. However, the effects on the plants are rarely visible in the infection first stages. Novel optical techniques can help to improve the early detection of phytopathogenic organisms in tomato without the plant sacrifice. In this work, infrared spectroscopy and chemometric methods were used to determinate the effects of Fusarium oxysporum in tomato plants cultivated in pots, analyzing fully expanded leaves. Fusarium oxysporum was molecular identified and its pathogenicity was tested in vitro. Three plants treatments were evaluated for 55 days post infection in pots in greenhouse under semi-controlled conditions: control, water stress, and fungal inoculated (1 × 108 conidia/mL). Phenotypical results were followed twice a week for eight weeks; the phenotypical characteristics were very similar in almost all sampling times except in height, especially in the first 27 days post infection, after this time the height was similar in the three treatments. The stalk and root-dried matter analysis do not show statistical differences; however, the infrared results, acquired from the adaxial surface of leaves, show differences in peaks associated with salicylic acid, jasmonic acid, abscisic acid, and proline in the first 27 days post infection. The principal component analysis–linear discriminant analysis were used to distinguish subtle biochemical changes between the three treatments, facilitating the early detection of the pathogen and its monitoring over time. [ABSTRACT FROM AUTHOR]

• L. purpureus var. typicus genotype RCPD-6 has highest protein (25.46 g/100 g). • Typicus surpasses lignosus in protein, Fe, Ca, Vit- A and chlorophyll. • Significant zinc and protein correlation in Lablab purpureus var. typicus. • Chemometric techniques identified distinct genotype clusters of the two forms. • Var. typicus L. RCPD-1, RCPD-6, and RCPD-15 are key for biofortification. Growing health awareness has stimulated a focus on natural immune enhancement. Lablab beans { Lablab purpureus (L.) Sweet}, abundant in bioactive compounds, were investigated for protein, mineral, and vitamin profiles. This research specifically conducted a comparative analysis between two distinct botanical forms: Lablab purpureus var. typicus L. and L. purpureus var. lignosus L, focusing on their nutritional profiles. Among L. purpureus var. typicus L. genotypes, RCPD-6 exhibited the highest protein content (25.46 ± 0.29 g/100 g) followed by RCPD-1 (23.74 ± 0.26 g/100 g). In contrast, L. purpureus var. lignosus L., L. purpureus var. lignosus L. particularly genotype RCPD-22, had lower protein content (19 ± 0.15 g/100 g). Significant variations in Fe content were observed within L. purpureus var. typicus L., ranging from 5.97 ± 0.01 to 10.5 ± 0.02 mg/100 g, with RCPD-2 reported the highest. Zn content ranged from 1.7 ± 0.01 to 3.65 ± 0.02 mg/100 g in both forms. The calcium content in L. purpureus var. typicus L. genotypes are found to be high, ranging from 372.72 ± 0.02 mg/100 g to 458.75 ± 0.03 mg/100 g, suggesting that var. typicus holds promise as a significant dietary source of Ca. P content exhibited variability, ranging from 317.12 ± 0.01 to 460.07 ± 0.06 mg/100 g. L. purpureus var. typicus L. shows correlated levels of protein/Zn, vitamins A/C, and antioxidant activities (DPPH/ABTS) suggesting targeted breeding for co-improved health benefits. It is noteworthy that L. purpureus var. typicus L., whose pods are consumed as vegetables, exhibits higher nutritional content in terms of protein, iron, calcium, and vitamin A. This clearly suggests that L. purpureus var. typicus L. surpasses L. purpureus var. lignosus L. in nutritional value. To strengthen findings, chemometric techniques such as principal component analysis (PCA) and agglomerative hierarchical clustering (AHC) were employed for differentiation between the two botanical forms. These methods highlight the disparities in their nutritional profiles and functional characteristics. PCA analysis demonstrated that the first three components encapsulated 80.67 % of the overall variability. Meanwhile, AHC grouped cultivars into two major clusters which can be divided into two sub-groups based on the evaluated parameters. The data obtained provide a significant contribution to the scientific evaluation of the two botanical forms of lablab bean, particularly in terms of their nutritional profiles and functional attributes. [ABSTRACT FROM AUTHOR]

Coffee is one of the most highly valued, consumed and comercialized foods in the world. Due to its considerable importance, it has become the target of numerous adulterations. Detecting a possible adulteration and the presence of additional adulterants in coffee has become an issue of great concern mainly because the compounds used as adulterants exhibit physical features very similar to ground roasted coffee. Aiming to overcome these difficulties, this work reports the development and application of a relatively faster, highly effective and reliable method for the detection and identification of adulterations in roasted coffee through the analysis of the composition of the volatile fraction in the presence of adulterants such as rice, corn, soybeans and barley. The proposed method was based on gas chromatography coupled with mass spectrometry (GC–MS) and chemometric tools. The application of the method led to the exclusive identification of many compounds in the volatile fraction of the adulterants investigated. The adulterants, despite having compounds similar to coffee, differed in terms of their volatile profiles, and consisted mainly of hydrocarbons, aldehydes, esters and carboxylic acids. Among all the compounds identified, five compounds were found to be the main determinants of adulteration: 2-furanmethanol-acetate, 2-methoxy-4-vinylphenol, 5-methyl-2-furancarboxaldehyde, 2-furanmethanol and glycerol-1,2-diacetate. [ABSTRACT FROM AUTHOR]

Chemometric evaluation of potentially harmful volatile compound and toxic metal(loid) distribution patterns in fruit spirits relating to distinct fruit classes most commonly used in spirit production highlighted the potential of several volatiles as candidates for differentiation markers while dismissing toxic metal(loid)s. Pome fruit and grape pomace spirits were mostly characterized by a lower abundance of n-propanol, methanol, ethyl acetate and acetaldehyde, while stone fruit spirits contained lower amounts of isoamyl alcohol and isobutanol. Chemometric analysis of the fruit spirit composition of aromatics identified additional potential markers characteristic for certain fruits—benzoic acid ethyl ester, benzyl alcohol, benzaldehyde, butanoic acid 3-methyl-ethyl ester, butanoic acid 2-methyl-ethyl ester and furfural. This study explored the variability in the risk potential of the investigated spirits, considering that some chemicals known to be detected in spirits are potent health hazards. Ethyl carbamate in combination with acetaldehyde showed a higher potential risk in stone fruit spirits, methanol in stone and pome fruit spirits and acetaldehyde in grape pomace spirits. It is of great interest to evaluate to what extent consumers' preference for spirits of distinct fruit types affects health risks. Consumers of stone fruit spirits are potentially at higher risk than those consuming pome fruit or grape pomace spirits. [ABSTRACT FROM AUTHOR]

The aim of this study was to produce a carbohydrate gel based on genipap and banana and analyze its physico-chemical, rheological, and sensory quality, as well as its proximate composition and antioxidant activity. Three gel samples were formulated containing different concentrations of genipap and clarified banana juice. The formulated samples followed the minimum parameters required and were subjected to analyses of their pH, soluble solids, titratable acidity, moisture, ash, lipids, proteins, glucose, fructose, sucrose, polyphenols, antioxidant activity, and rheology. Commercial carbohydrate gel was used as a control sample. It can be concluded that the gel formulations were formulated following the minimum parameters required, with a moderate sensory acceptance. The physico-chemical parameters and proximate composition the developed gels were similar to the commercial gel, while their glucose, sucrose, fructose, polyphenol, and antioxidant activity contents were higher and their rheological properties were within the expected range for this category of commonly marketed products. In the two blocks of analysis mentioned above, data variability was mostly explained by PC1–PC3 at almost 100%. Rheologically, the commercial gel is considered to be a Newtonian fluid, and the developed formulations can be considered as pseudoplastic fluids due to the insoluble solids still present. [ABSTRACT FROM AUTHOR]

Carbohydrate levels are important regulators of the growth and yield of tree crops. Current methods for measuring foliar carbohydrate concentrations are time consuming and laborious, but rapid imaging technologies have emerged with the potential to improve the effectiveness of tree nutrient management. Carbohydrate concentrations were predicted using hyperspectral imaging (400–1000 nm) of leaves of the evergreen tree crops, avocado, and macadamia. Models were developed using partial least squares regression (PLSR) and artificial neural network (ANN) algorithms to predict carbohydrate concentrations. PLSR models had R2 values of 0.51, 0.82, 0.86, and 0.85, and ANN models had R2 values of 0.83, 0.83, 0.78, and 0.86, in predicting starch, sucrose, glucose, and fructose concentrations, respectively, in avocado leaves. PLSR models had R2 values of 0.60, 0.64, 0.91, and 0.95, and ANN models had R2 values of 0.67, 0.82, 0.98, and 0.98, in predicting the same concentrations, respectively, in macadamia leaves. ANN only outperformed PLSR when predicting starch concentrations in avocado leaves and sucrose concentrations in macadamia leaves. Performance differences were possibly associated with nonlinear relationships between carbohydrate concentrations and reflectance values. This study demonstrates that PLSR and ANN models perform well in predicting carbohydrate concentrations in evergreen tree-crop leaves. [ABSTRACT FROM AUTHOR]

The processing of used nuclear fuels and related materials is often complex and variable. The ability to quickly optimize conditions to the material being processed can aid in increasing efficiency and safety, but requires very quick determination of the conditions present in the feedstock, the process, and the product. Furthermore, accurate quantification of materials such as enriched uranium and plutonium aids in maintaining material accountancy and avoiding nuclear proliferation risks. Traditional analytical methods require process samples to be collected and analyzed in a laboratory, which often takes days to weeks. Online monitoring is suitable for collecting this information nearly instantaneously, enabling much faster optimization of the process or detection of material diversion. Online monitoring is also beneficial as it is typically based on robust and nondestructive analytical methods, so no material is removed as samples. This review examines online monitoring relevant to used nuclear fuel processing for the determination of both chemical and physical parameters. The chemical parameters include quantities such as concentration, isotopic composition, and speciation. These values are often well suited to spectroscopic or spectrometric measurements as they are fast, nondestructive, and easily implemented in an online manner. Physical quantities are often more varied and include temperature, pressure, tank fill levels, and others. Due to the specificity of these quantities, specialized instrumentation is often used. However, this instrumentation is often amendable to online monitoring. [ABSTRACT FROM AUTHOR]

A rapid and simple method for identification of oil and fatty products of plant origin by their own fluorescence and diffuse reflection of IR radiation using colorimetry and near-IR spectroscopy is proposed. Analytical signals were recorded using 3D-printed devices with built-in UV and IR LED matrices (390 and 850 nm) and a smartphone with the PhotoMetrix PRO® application installed and FTIR spectroscopy in the near-IR region (10,000–4000 cm–1) with the NIRA attachment used for the analysis of solids. Diffuse reflectance spectra were processed using the TQ Analyst and The Unscrambler X applications. The studied objects were identified and differentiated using chemometric algorithms, i.e., principal component analysis (PCA) and hierarchical cluster analysis (HCA). The mass fraction of fat in the declared products was determined using univariate and multivariate (PLS algorithm) analyses. Adulterated butter was located separately from natural products on the PCA and HCA graphs. They did not intersect with each other on the dendrogram. Samples of butter with different milk fat mass fractions (61.5, 72.5, 82.5, and 99.0%) were used to construct a calibration relationship and determine the milk fat concentration using the PLS method and univariate analysis. The calibration error (RMSEC) were ≤1.31%; the predictive properties (RMSEP), ≤4.45%. The methods under consideration were tested with samples of butter and vegetable oil products from various manufacturers. The RMSEP values for dairy products was ≤4.97%; for margarine, >10% using multivariate analysis. The relative deviation of the results from the mass fractions of fat indicated on the packaging was ≤4.8% when using univariate analysis. This parameter for margarine was in the range 96.3–96.5%. The results correlated with those of FTIR spectroscopy. [ABSTRACT FROM AUTHOR]

The objective of this study was to assess the antioxidant activity and phenolic compounds of bee bread samples obtained from various regions in Türkiye The goal was to characterize and classify 15 of bee bread samples based on their geographical origins. This investigation employed chemometric techniques, specifically principal component analysis (PCA) and a hierarchical clustering algorithm (HCA), for the inaugural comprehensive analysis of all data encompassing antioxidant activity and phenolic compounds in bee bread. The primary objective was to unveil potential clustering patterns among of bee bread samples based on their geographical origins. According to the results, the Total Phenolic Content (TPC) of bee bread samples ranged from 4.393 to 14.917 mg GAE/g dw, while the Total Flavonoid Content (TFC) exhibited variation within the range of 0.681 to 3.504 mg QE/g dw. p-OH benzoic and p-coumaric acids were detected in all samples. Other phenolic compounds were identified in different proportions among the bee bread samples. This study demonstrated the successful application of the PCA chemometric method to assess the antioxidant activity and phenolic compounds of bee bread samples from various regions of Türkiye. The results revealed effective clustering of the bee bread samples based on their geographical origins. [ABSTRACT FROM AUTHOR]

This review focuses on monosodium glutamate which proclaims the fifth taste as "Umami". Monosodium glutamate imparts a deep, meaty, umami flavour to foods. Asian cuisine frequently uses this flavouring, just as in the processed items produced across the United States and Europe. This article dealt with a detailed discussion of physicochemical features, pharmacological actions, and different reported analytical methodologies for the estimation of monosodium glutamate. Monosodium glutamate is analyzed using a variety of techniques, including spectroscopy, chromatography, electrochemistry, electrophoresis, chemometrics, flow injection analysis, and biosensors. According to results of comparative research of analytical methodologies, high performance liquid chromatography (HPLC) is most widely used method for analyzing monosodium glutamate which surpasses the gas chromatographic (GC) approach. All of the reported methods are accurate, precise, cost-effective, and sensitive. The European Union defined monosodium glutamate as a food additive that is permitted in some foods, but is subject to quantitative limits. Consequently, this study provides the analyst with an accessible path to quantifying monosodium glutamate's content for use in the food and pharmaceutical industries. [ABSTRACT FROM AUTHOR]

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 ± 3.2 µg/L) followed by Mn (119.0 ± 2.3–146.4 ± 2.2 µg/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 ± 1.2 µg/L) followed by Pb (4.1 ± 0.4–4.5 ± 0.4 µg/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. [ABSTRACT FROM AUTHOR]

The volatile components of Citri Grandis Exocarpium from Huazhou (CGEH) and Guangxi (CGEG) were analyzed by portable gas chromatography-mass spectrometry (GC-MS) and comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC×GC-TOF MS) combined with headspace solid-phase microextraction (HS/SPME). Due to its limited separation ability, the portable GC-MS can identify only 8 chemicals in CGEH and 4 chemicals in CGEG and is not able to determine any marker compounds which can distinguish CGEH over CGEG. While the merit of GC×GC-TOF MS is strong separation ability, allowing the identification of 304 chemicals in CGEH and CGEG, of which 261 chemicals are reported for the first time. Among them are 52 compounds only detected in CGEH, 81 ones unique in CGEG, and 171 detected in both CGEH and CGEG. The volatile components in CGEH and CGEG are classified into 17 and 19 types, respectively. The contents of alkene aromatics, hydrocarbons and alcohols in both CGEH and CGEG are relatively high. The principal component analysis (PCA) and orthogonal partial least squares (OPLS-DA) were further performed on the MS data obtained by GC×GC-TOF MS. The results indicated that there is basically no difference from different batches of fruits in the same region, while have obvious differences between CGEH and CGEG. Among these different components, 10 compounds including 3,4-diethyl-1,1'-biphenyl, 1-methyl-4-(1-methylethenyl)-1,2-cyclohexanediol, 1-dodecanol, α-ethylidene-benzeneacetaldehyde, 3,8-dimethyl-undecane, tetradecanal, 2-methyl-tridecane, 5-methyl-2(5H)-furanone, tetraethylene glycol, sabinol in CGEH are screened out with the values of Pearson correlation coefficient |p(corr)|>0.9, |p|>0.06 and variable influence on projection (VIP) value>1.1. On the other hand, several marker compounds, such as cedrane, hibaene, 1,3,5-tris(methylene)-cycloheptane, (E)-longipinane, 1,1,6,6-tetramethylspiro[4.4]nonane, 2-(4a,8-dimethyl-1,2,3,4,4a,8a-hexahydro-2-naphthalenyl)-2-propanol, γ-gurjunene, [1S-(1α,4α,7α)]-1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene, (2R,5S)-2-methyl-5-(prop-1-en-2-yl)-2-vinyltetrahydrofuran, copaene, spathulenol, β-elemene, sativene, N-[4-bromo-n-butyl]-2-piperidinone, eremophilene, 10α-eremophilane, oleyl alcohol, trifluoroacetate, and selinane are picked up in CGEG. These results proved that GC×GC-TOF MS can identify markers of Citri Grandis Exocarpium, while portable GC-MS can not. These markers can help to distinguish CGEH from others and provide references to quality evaluation of Citri Grandis Exocarpium.

Abstract Indian mustard (Brassica juncea; Brassicaceae) is an edible, oilseeds-yielding crop widely consumed as a food spice owing to its richness in nutrients with several health benefits. The current study aims to dissect the B. juncea metabolome heterogeneity among its different organs including leaf, stem, flower, and seed. Moreover, assessing the metabolome differences between two different varieties RH-725 and RH-761 grown at the same conditions. Gas chromatography-mass spectrometry (GC–MS) post-silylation was used to dissect the composition of nutrient metabolites coupled to multivariate data analysis. Variation in sulphur aglycones was measured using headspace-solid phase-microextraction HS-SPME coupled to GC–MS. A total of 101 nutrient metabolites were identified with the abundance of sugars represented by monosaccharides in all organs, except for seeds which were enriched in disaccharides (sucrose). α-Linolenic acid was detected as a marker fatty acid in leaf from RH-725 at 12.5 µg/mg. Malic acid was detected as a significant variant metabolite between the two varieties as detected in the leaf from the RH-725 variety at ca. 128.2 µg/mg compared to traces in RH-761. 7 Volatile sulphur compounds were detected at comparable levels in RH-725 and RH-761, with 3-butenyl isothiocyanate was the most abundant at 0.8–2 ng/mg.

Abstract Essential oils (EOs) are complex and susceptible to environmental conditions, they have a wide range of biological activities and are often used to differentiate between similar species. In this study, gas chromatography-mass spectrometry (GC–MS) coupled with chemometric analysis was applied to systematically analyse and evaluate EOs constituents and antioxidant activity of six Chinese Cupressaceae taxa (Platycladus orientalis Franco, P. orientalis Franco ‘Sieboldii’, P. orientalis Franco ‘Aurea’, Juniperus chinensis Roxb., J. chinensis Roxb. ‘Kaizuca’, and J. sabina L.) under identical conditions. The antioxidant activity of the EOs was evaluated using 2,2 -diphenyl-1-picrylhydrazyl (DPPH), 2,2’-azino-bis (3-ethylbenzothiazoline-6-sulphonic acid) (ABTS), and ferric reducing power (FRAP), and the total phenolic content (TPC) of the EOs was determined by Folin–Ciocalteau reagent. In total, seventy individual constituents were identified with the main components being α-pinene, sabinene, d-limonene, bornyl acetate, δ-3-carene and β-myrcene. Principal component analysis (PCA) and hierarchal cluster analysis (HCA) successfully discriminated the six taxa into three chemotypes and the unique chemotype revealed that J. chinensis ‘Kaizuca’ may be a species rather than a cultivar of J. chinensis. The results of OPLS-DA analysis showed that the three compounds screened, namely, α-pinene, sabinene, and δ-3-carene, can completely distinguish Platycladus spp. from Juniperus spp. The DPPH assay results ranged from 576.14 (J. chinensis ‘Kaizuca’) to 1146.12 (J. sabina) μmol eq Trolox/mL EO, while the ABTS values ranged from 1579.62 (P. orientalis ‘Aurea’) to 5071.82 (J. sabina) μmol eq Trolox/mL. In the FRAP assay, the values ranged from 1086.50 (J. chinensis ‘Kaizuca’) to 1191.18 (J. sabina) μmol eq Trolox/ml and the TPC of the EOs studied ranged from 15.17 (J. chinensis ‘Kaizuca’) to 39.37 (J. sabina) mg GAE/mL EO. The results consistently showed that J. sabina possessed the strongest antioxidant activity and can be preferentially used as a rich source of potentially natural antioxidants.

Indian mustard (Brassica juncea; Brassicaceae) is an edible, oilseeds-yielding crop widely consumed as a food spice owing to its richness in nutrients with several health benefits. The current study aims to dissect the B. juncea metabolome heterogeneity among its different organs including leaf, stem, flower, and seed. Moreover, assessing the metabolome differences between two different varieties RH-725 and RH-761 grown at the same conditions. Gas chromatography-mass spectrometry (GC–MS) post-silylation was used to dissect the composition of nutrient metabolites coupled to multivariate data analysis. Variation in sulphur aglycones was measured using headspace-solid phase-microextraction HS-SPME coupled to GC–MS. A total of 101 nutrient metabolites were identified with the abundance of sugars represented by monosaccharides in all organs, except for seeds which were enriched in disaccharides (sucrose). α-Linolenic acid was detected as a marker fatty acid in leaf from RH-725 at 12.5 µg/mg. Malic acid was detected as a significant variant metabolite between the two varieties as detected in the leaf from the RH-725 variety at ca. 128.2 µg/mg compared to traces in RH-761. 7 Volatile sulphur compounds were detected at comparable levels in RH-725 and RH-761, with 3-butenyl isothiocyanate was the most abundant at 0.8–2 ng/mg. [ABSTRACT FROM AUTHOR]

Background: Periplocae Cortex (PC), Acanthopanacis Cortex (AC), and Lycii Cortex (LC), as traditional Chinese medicines, are all dried root bark, presented in a roll, light and brittle, easy to break, have a fragrant scent, etc. Due to their similar appearances, it is tough to distinguish them, and they are often confused and adulterated in markets and clinical applications. To realize the identification and quality control of three herbs, in this paper, Ultra Performance Liquid Chromatography-Quadrupole Time of Flight Mass Spectrometry Expression (UHPLC-QTOF-MSE) combined with chemometric analysis was used to explore the different chemical compositions. Methods: LC, AC, and PC were analyzed by UHPLC-QTOF-MSE, and the quantized MS data combined with Principal Component Analysis (PCA) and Partial Least Squares Discriminant Analysis (PLS-DA) were used to explore the different chemical compositions with Variable Importance Projection (VIP) > 1.0. Further, the different chemical compositions were identified according to the chemical standard substances, related literature, and databases. Results: AC, PC, and LC can be obviously distinguished in PCA and PLS-DA analysis with the VIP of 2661 ions > 1.0. We preliminarily identified 17 differential chemical constituents in AC, PC, and LC with significant differences (p < 0.01) and VIP > 1.0; for example, Lycium B and Periploside H2 are LC and PC's proprietary ingredients, respectively, and 2-Hydroxy-4-methoxybenzaldehyde, Periplocoside C, and 3,5-Di-O-caffeoylquinic acid are the shared components of the three herbs. Conclusions: UHPLC-QTOF-MSE combined with chemometric analysis is conducive to exploring the differential chemical compositions of three herbs. Moreover, the proprietary ingredients, Lycium B (LC) and Periploside H2 (PC), are beneficial in strengthening the quality control of AC, PC, and LC. In addition, limits on the content of shared components can be set to enhance the quality control of LC, PC, and AC. [ABSTRACT FROM AUTHOR]

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Essential oils (EOs) are complex and susceptible to environmental conditions, they have a wide range of biological activities and are often used to differentiate between similar species. In this study, gas chromatography-mass spectrometry (GC–MS) coupled with chemometric analysis was applied to systematically analyse and evaluate EOs constituents and antioxidant activity of six Chinese Cupressaceae taxa (Platycladus orientalis Franco, P. orientalis Franco ‘Sieboldii’, P. orientalis Franco ‘Aurea’, Juniperus chinensis Roxb., J. chinensis Roxb. ‘Kaizuca’, and J. sabina L.) under identical conditions. The antioxidant activity of the EOs was evaluated using 2,2 -diphenyl-1-picrylhydrazyl (DPPH), 2,2’-azino-bis (3-ethylbenzothiazoline-6-sulphonic acid) (ABTS), and ferric reducing power (FRAP), and the total phenolic content (TPC) of the EOs was determined by Folin–Ciocalteau reagent. In total, seventy individual constituents were identified with the main components being α-pinene, sabinene, d-limonene, bornyl acetate, δ-3-carene and β-myrcene. Principal component analysis (PCA) and hierarchal cluster analysis (HCA) successfully discriminated the six taxa into three chemotypes and the unique chemotype revealed that J. chinensis ‘Kaizuca’ may be a species rather than a cultivar of J. chinensis. The results of OPLS-DA analysis showed that the three compounds screened, namely, α-pinene, sabinene, and δ-3-carene, can completely distinguish Platycladus spp. from Juniperus spp. The DPPH assay results ranged from 576.14 (J. chinensis ‘Kaizuca’) to 1146.12 (J. sabina) μmol eq Trolox/mL EO, while the ABTS values ranged from 1579.62 (P. orientalis ‘Aurea’) to 5071.82 (J. sabina) μmol eq Trolox/mL. In the FRAP assay, the values ranged from 1086.50 (J. chinensis ‘Kaizuca’) to 1191.18 (J. sabina) μmol eq Trolox/ml and the TPC of the EOs studied ranged from 15.17 (J. chinensis ‘Kaizuca’) to 39.37 (J. sabina) mg GAE/mL EO. The results consistently showed that J. sabina possessed the strongest antioxidant activity and can be preferentially used as a rich source of potentially natural antioxidants. [ABSTRACT FROM AUTHOR]

There is a noticeable preference towards stingless bee honeys for their distinct flavors and potential health benefits in Malaysia. Multifloral honeys produced by stingless bees Geniotrigona thoracica (KG) and Heterotrigona itama (KE), and honeydew honey (KD) by H. itama, were studied for sensory, physicochemical, antioxidant, and antibacterial properties, compared to a multifloral honey (HB) by honey bee Apis cerana using chemometric approach. Stingless bee honeys were distinguished by intense sourness (65–74%), moderate sweetness (58–70%), floral fresh fruit and warm odor and taste. They exhibited higher color intensity (121–227 mAU), moisture content (26–28%), water activity (0.660–0.689), and electrical conductivity (220–282 µS/cm), but lower pH (3.64–3.75), total sugar (71–73%) and reducing sugar (48–53%) contents compared to HB. Despite slightly higher overall acceptability (79%) in HB, stingless bee honeys exhibited unique attributes. Stingless bee honeys, especially KG, showed higher total phenolic content (179–232 mg GAE/ kg), iron chelating (16–22%), and scavenging activities against superoxide anion (46–53%) and hydroxyl radicals (61–65%). Additionally, they demonstrated stronger antibacterial effects against Staphylococcus aureus (8.3–8.7 mm), Enterococcus faecalis (7.3–8.2 mm), Escherichia coli (9.0–10.3 mm), and Pseudomonas aeruginosa (7.7–8.7 mm). These bioactivities were found to be strongly correlated with physicochemical properties. Unsupervised principal component analysis (PCA) and hierarchical cluster analysis (HCA) revealed the uniqueness of honeys due to bee species and botanical sources. This study highlights multifaceted nature of stingless bee honeys, revealing their interconnected sensory, physicochemical, and bioactivity properties. [ABSTRACT FROM AUTHOR]

Introduction: Rhododendron arboreum Sm. flowers grow in the Himalayan region and have traditionally been used in beverages and food. These wild edible Himalayan flowers are known for their sweet–sour flavor and beautiful scarlet red color. The primary pigments responsible for the scarlet red color of these flowers are anthocyanins. Objective: In the present study, we conducted chemo‐profiling and elucidated the chromatic characteristics of R. arboreum flower petals growing in the wild in different altitudinal areas. Methodology: The content of anthocyanins, phenolics, and other flavonoids was determined in R. arboreum flower petals collected from 38 different locations in two provinces in India (Himachal Pradesh and Uttarakhand) to obtain a distinguishable chemical index. A UHPLC method has also been developed and validated for the quantitative analysis. Besides, the color characteristics of each collected floral sample were also analyzed. Results: Chemometric analysis (principal component analysis [PCA] and heatmap analysis) revealed that floral samples collected from different altitudes exhibited similar chemical diversity, whereas statistical analysis (bivariate linear correlation) revealed a positive correlation between the color parameter a*/b* and cyanidin glycosides. Besides, non‐targeted metabolomics analysis was carried out, which resulted in the tentative identification of 150 metabolites. Conclusion: The results revealed that there is a direct influence of accumulated anthocyanins to color parameter a*/b* values in the floral samples irrespective of altitude. The study envisioned chemical profiling of R. arboreum flowers growing wild in Himalayan region. The major anthocyanins cyanidin glycosides, quercetin glycosides, catechin, and chlorogenic acid were evaluated in the collected flowers from Indian Himalayan region. Chemometric analysis showed that the samples have similar chemical index with respect to altitude. Statistical analysis visualized that anthocyanins concentration correlated to the color value (a*) of flowers. [ABSTRACT FROM AUTHOR]

A method was developed to identify and trace the geographic sources of Erigeron breviscapus using high-resolution mass spectrometry and chemometrics. The representative samples were collected from the geographic area of Honghe Dengzhanhua and other areas in Yunnan province and Guizhou province. The data points could be determined well using the PCA and PLS-DA diagram. A total of 46 characteristic compounds were identified from Honghe Dengzhanhua and within Guizhou province, but 37 compounds were different from Honghe Dengzhanhua and other counties in Yunnan province. Two biomarkers were found from three regions. Their structures were inferred as 8-amino-7-oxononanoic acid and 8-hydroxyquinoline, and they had the same molecular composition. This may suggest that a possible synthesis pathway can be proven in the future. [ABSTRACT FROM AUTHOR]

Compostable plastics are used as alternatives to conventional (non-compostable) plastics due to their ability to decompose through industrial composting comingled with food waste. However conventional (non-compostable) plastics sometimes contaminate this industrial composting process resulting in the formation of microplastics in the end compost. Therefore, it is crucial to effectively identify the types of plastics entering industrial composters to improve composting rates and enhance compost quality. In this study, we applied Hyperspectral Imaging (HSI) with various pre-processing techniques in the short-wave infrared (SWIR) region to develop an efficient model for identifying and classifying plastics and large microplastics during the industrial composting process. The materials used in the experimental analysis included compostable plastics such as PLA and PBAT, and conventional (non-compostable) plastics including PP, PET, and LDPE. Chemometric techniques, namely Partial Least Squares Discriminant Analysis (PLS-DA), was applied to develop a classification model. The Partial Least Squares Discriminant Analysis (PLS-DA) model effectively distinguished between virgin PP, PET, PBAT, PLA, and PHA plastics and soil-contaminated plastics measuring larger than 20mm × 20mm, achieving accuracy of 100%. Furthermore, it demonstrated a 90% accuracy rate in discriminating between pristine large microplastics and those contaminated with soil. When we tested our model on plastic samples during industrial composting we found that the accuracy of identification depended on parameters such as darkness, size, color, thickness and contamination level. Nevertheless, we achieved 85% for plastics and large microplastics detected within compost. [ABSTRACT FROM AUTHOR]

A novel approach for the quantification of recycled polyethylene terephthalate (r-PET) in commercial bottles is presented. Fifty-eight bottle samples from several brands and producers containing different percentages of r-PET were purchased from the market. Samples were analyzed by two spectroscopic methods: near-infrared (NIR) spectroscopy and attenuated total reflection (ATR) spectroscopy in the mid-infrared (MIR) region. No chemical pre-treatment was applied before analyses. The spectra were analyzed by partial-least squares (PLS) regression, and two models for NIR and MIR data were computed. Then, a multi-block regression was applied to join the two datasets. All models were validated by cross-validation and by excluding and projecting onto the model the replicated spectra of one sample at a time. Results demonstrated the potential of this approach, especially considering the variability of commercial samples in terms of additives, shape, or thickness of the bottles: for samples close to the centroids of the models (i.e., from 10 to 50% r-PET), the predictions of multi-block method seldom departed from the expected values of ±10%. Only for samples with 0% declared r-PET, the models showed poor prediction abilities. [ABSTRACT FROM AUTHOR]

As a result of climate change, the phenology of grapes has been altered, mainly by increasing the sugar content and decreasing the acidity of ripe grapes. This shift, when the must is fermented, affects the quality of the wine. In this regard, the use of selected Saccharomyces and non-Saccharomyces yeasts to mitigate these undesirable effects in wine fermentations entails new strategies to improve their control and also to obtain wines better adapted to current consumer preferences. This work focuses on the use of a commercially available strain of Lachancea thermotolerans immobilized in biological support to form "microbial biocapsules", comparing its effect with a free format and spontaneous fermentation on alcoholic fermentation and volatile compound composition. These biocapsules, consisting of yeast cells attached to fungal pellets, are being tested to improve wine sensory attributes and also to facilitate yeast inoculation in fermentative and clarification winemaking processes, as well as to reduce time and production costs. The composition of young wines obtained with L. thermotolerans, inoculated as free or biocapsule formats, were compared with those obtained by the traditional method of spontaneous fermentation using native yeast by quantifying 12 oenological variables and the contents in 12 major volatiles, 3 polyols, and 46 minor volatile compounds. The analytical data matrix underwent statistical analysis to compare and establish significant differences at p ≤ 0.05 level between the different wines obtained. Among the major volatiles and polyols, only ethyl acetate, 1,1-diethoxyethane, methanol, 2-methyl-1-butanol, acetoin, ethyl lactate, and glycerol showed significant differences in L. thermotolerans wines. Also, from the minor volatile metabolites, eight showed a significant dependence on the format used for L. thermotolerans, and the other nine volatiles were dependent on both yeast and inoculation format. Only 27 volatiles were selected as aroma-active compounds with odor activity values higher than 0.2 units. Statistical analysis showed a clear separation of the obtained wines into groups when subjected to Principal Component Analysis, and the fingerprinting of wines made with biocapsules shows intermediate values between the two remaining inoculation formats, particularly in the fruity/ripe fruit, green, and floral series. The organoleptic evaluation of wines results in significantly higher values in taste, overall quality, and total score for wines obtained with biocapsules. [ABSTRACT FROM AUTHOR]

The use of near-infrared spectroscopy for quality control of nonsteroidal anti-infl ammatory drugs (NSAIDs) in blister packs is demonstrated. NSAIDs with the active ingredients ibuprofen, diclofenac, naproxen, etoricoxib, acetylsalicylic acid and meloxicam have been studied. IR spectra have been recorded using a Frontier FTIR spectrometer with a NIRA attachment, used to collect diff use refl ectance spectra of solids. Processing and visualization of the study results has been carried out using chemometric algorithms – principal component analysis (PCA), hierarchical cluster analysis (HCA) and partial least squares regression (PLS). It is shown that using these algorithms it is possible to identify drugs by their manufacturer and determine the concentration of active substances. In the PCA method, the points corresponding to the samples of the analyzed tablets are located in separate quadrants depending on their manufacturer. The use of hierarchical cluster analysis (HCA) made it possible not only to diff erentiate the analyzed tablets by manufacturer, but also to determine the content of the active substance in them. “Measured-predicted” calibration models have been constructed, the values of the root mean square residual of calibration (RMSEC) did not exceed 6.28 mg. The relative discrepancies between the values obtained during the analysis and those assigned correspond to the permissible deviations established by order of the Ministry of Health of the Russian Federation dated October 26, 2015 no. 751n. The duration of the analysis was 7–10 min.

A novel approach for the quantification of recycled polyethylene terephthalate (r-PET) in commercial bottles is presented. Fifty-eight bottle samples from several brands and producers containing different percentages of r-PET were purchased from the market. Samples were analyzed by two spectroscopic methods: near-infrared (NIR) spectroscopy and attenuated total reflection (ATR) spectroscopy in the mid-infrared (MIR) region. No chemical pre-treatment was applied before analyses. The spectra were analyzed by partial-least squares (PLS) regression, and two models for NIR and MIR data were computed. Then, a multi-block regression was applied to join the two datasets. All models were validated by cross-validation and by excluding and projecting onto the model the replicated spectra of one sample at a time. Results demonstrated the potential of this approach, especially considering the variability of commercial samples in terms of additives, shape, or thickness of the bottles: for samples close to the centroids of the models (i.e., from 10 to 50% r-PET), the predictions of multi-block method seldom departed from the expected values of ±10%. Only for samples with 0% declared r-PET, the models showed poor prediction abilities.

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 > 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

The quality attributes of a set-type yogurt fortified with different levels (0%, 2%, and 4%) of white radish powder (WRP) during cold storage were evaluated. WRP contains high total phenolic content (TPC, 276.8 mg GAE/100 g) and fiber (11.8%) and possessed high DPPH scavenging activity (63.35% inhibition). WRP increased the ash, fiber, TPC, DPPH scavenging activity, viscosity, acidity, water holding capacity (WHC), a*, b*, cohesiveness, springiness, and storage modulus (G´) and reduced the pH, total solids, syneresis, hardness, adhesiveness, protein, fat, L*, thiobarbituric acid (TBARS), gumminess, color, flavor, taste, smoothness, sourness, and general acceptability of yogurt. The pH, viscosity, WHC, hardness, gumminess, adhesiveness, TPC, DPPH scavenging activity, and sensory characteristics were reduced, whereas syneresis, acidity, a*, b*, G´, TBARS were augmented in all yogurt during storage with WRP-yogurt showed less changes indicating high storage stability of WRP-yogurt. Conclusively, WRP improved the quality attributes and storage stability of a set-type yogurt.

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. [ABSTRACT FROM AUTHOR]

Coal mining is crucial to satisfying energy demands. However, mining activities create structural and functional changes and release potentially toxic elements (PTEs). Interaction between PTEs and soil physicochemical properties is bidirectional. Therefore, modelling interactions and predicting PTEs is critical for mitigating the consequences of mining activities on soil. The current study is being conducted in Jharkhand state, India, in active mining, abandoned mining, and non-mining locations, to determine soil physicochemical and metallic characteristics. Statistical analysis, including chemometric analysis and multiple linear regression (MLR), was used to investigate the impacts of bidirectional interactions of soil parameters on PTEs. Metals such as Co, Cr, Pb, and Ti have been identified as PTEs. Chemometric study found that PTEs in mining sites are the result of mining activities, but PTEs in non-mining and abandoned mine sites are geological in origin. During the active mining period, mining alters the soil profile and raises PTE concentrations above critical thresholds. The MLR models applied to PTEs of non-mining and active mining sites had R2 values ranging from 88.80% to 99.97%, indicating that a well-defined soil profile allows us to forecast PTEs with high accuracy. In non-mining areas, the PTE concentration is substantially within the critical limits. However, coal mining alters the soil profile and releases PTEs into the earth by breaking down the soil metal complex. The loosened soil contains PTEs in the form of ions or water-dissolved particles. The disturbed soil profile of an abandoned mine makes PTE prediction difficult (R2 prediction as low as 23.43%). Leaching, runoff water, evaporative loss, and phytoremediation processes all help to wash PTEs out of soil over time. Once the soil begins to consolidate into a stable soil profile, the necessary metals, which are more reactive than PTEs, dissociate and bind to the soil complexes restoring the soil health. [ABSTRACT FROM AUTHOR]

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This study was carried out to compare the chemical profile of tea seeds of different sizes determined by GC and ICP/OES devices with chemometric analysis. This study was carried out to determine the effects of different seed size [11.00–12.50 (SD1), 12.51–14.00 (SD2), 14.01–15.50 (SD3), 15.51–17.00 mm (SD4)] on seed internal ratio, crude oil content, fatty acid composition, mineral composition of tea seed by using different chemometric analysis methods (correlation, agglomerative hierarchical clustering, principal component analysis). In the study, fatty acid and mineral compositions were determined in GC and ICP/OES devices, respectively. Crude oil content, palmitic, stearic, oleic, linoleic, eicosenoic acids, SFA, MUFA, PUFA, Al, Fe, Mg elements were found to be significant according to different seed size. Among six different fatty acids determined, oleic acid was major component. Positive correlations were found between oleic acid and MUFA, between linoleic and α-linolenic acid, between linoleic acid and PUFA, between α-linolenic acid and PUFA, between Al and Na, between Ca and Pb, between Ca and Zn, between Co and K, between Cr and Cu, between Mg and Ni, between Mg and P. In PCA analysis, it was determined that the SD1 group was different from the other groups in terms of the stearic, linoleic, α-linolenic, eicosenoic acids, PUFA, B mineral. In AHC analysis, seed sizes were divided into two different groups according to crude oil content, fatty acid and mineral composition, seed internal ratio. Also, different chemometric analysis methods such as correlation, agglomerative hierarchical clustering, principal component analysis were useful and decisive in determining the quality characteristics of tea seeds classified according to seed size. [ABSTRACT FROM AUTHOR]

Fruit seed is one of the by-products of fruit processing that is currently underexploited. In this study, the crude water extracts of guava, longan, and rockmelon seeds were hydrolyzed using enzymes bromelain and alcalase. Their yields (2.47–57.02%), TPC (15.53–127.99 mg GAE/g), TFC (18.03–115.15 mg QE/g), protein (14.04–178.60 mg/g), and peptide (23.55–203.97 mg/g) contents were reported. Among the guava seed samples, bromelain hydrolysate (G2) had the highest FRAP (121.489 mg Fe(II)/g), ABTS (IC50 1.713 mg/mL) and DPPH (IC50 0.158 mg/mL) values. Similarly, bromelain hydrolysate of rockmelon seed (R2) exhibited higher FRAP (41.511 mg Fe(II)/g) and ABTS (IC50 2.605 mg/mL) values than the crude extract. However, longan seed crude extract (L1) exhibited higher antioxidant activity than its hydrolysates. Furthermore, chemometric analysis revealed multifaceted relationship among physicochemical and antioxidant parameters, in which L1, bromelain (L2) and alcalase hydrolysates (L3) of longan seed, guava seed crude extract (G1), and G2 associated positively with TPC, TFC, and reducing antioxidant power. Overall, longan and guava seed extracts (L1, G1) and hydrolysates (L2, L3, G2) can be potentially used as antioxidant ingredients for food product development. [ABSTRACT FROM AUTHOR]

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 > 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 [ABSTRACT FROM AUTHOR]

In this work, Microwave-Assisted Extraction (MAE) was proposed as an alternative and environmentally friendly technique in lipidomics to study the lipid fingerprint of soft cheeses, such as mozzarella. For method development, a first step concerning an evaluation of extraction solvents was carried out via testing three different mixtures, including methanol/ethyl acetate, isopropanol/ethyl acetate, and ethanol/ethyl acetate, at a 1:2 v/v ratio. The latter was chosen as a solvent mixture for subsequent method optimization. MAE conditions, in terms of solvent volume, time, and temperature, were explored to define their effects on extraction capability through a full factorial experimental design. The best compromise to extract more lipids at the same time was obtained with 24 mL g−1 for solvent-to-solid ratio, 65 °C for temperature, and 18 min for time. Lipid analyses were conducted by UHPLC-Q-Orbitrap-MS associated with multivariate statistics. The developed lipidomic workflow allowed for the extraction of over 400 lipids grouped into 18 different subclasses. The results confirmed that MAE is a suitable technique for lipid extraction in the omics approach with high efficiency, even using low-cost and less toxic solvents. Moreover, a comprehensive structure characterization of extracted lipids, in terms of fatty acid composition and regiochemistry, was carried out. [ABSTRACT FROM AUTHOR]

During the last few decades, there has existed an increased interest in and considerable consumer preference towards using natural and safe compounds derived from medicinal plants as alternatives to synthetic preservatives to combat microbial pathogenicity. In this regard, the present study investigated the possible synergistic interactions of the anti-foodborne bacterial capacity of linalool (L), eucalyptol (E), and camphor (C). The antibacterial synergistic effect was determined against Staphylococcus aureus, Listeria monocytogenes, Salmonella enterica Typhimurium, and Escherichia coli. The optimal predicted mixture showed the highest antibacterial activity at 33.5%, 33.2%, and 33.4% of L, E, and C, respectively. Molecular docking simulations displayed that the studied monoterpenes have effective antibacterial inhibitory effects by impeding specific virulence factors such as sortase A, listeriolysin O, L, D-Transpeptidase, and polyphosphate kinase. The selected triple combination of L, E, and C was applied as a natural preservative in minced chicken breast meat. In this regard, 1 MIC (16 µg/mL), 1.5 MIC (24 µg/mL), and 2 MIC (32 µg/mL) of L. monocytogenes were used, and the microbiological, physicochemical, and sensory analyses were monitored for 14 days of storage at 4 °C. The L/E/C mixture at different levels could delay lipid and protein oxidation, inhibit the microorganisms, and maintain the sensory attributes. Additionally, by using chemometric tools, strong connections between physicochemical properties, microbiological parameters, and organoleptic attributes were established. Concisely, this research confers the importance of the use of blended monoterpenes and highlights their antibacterial mode of action, effectiveness, and synergistic effects as a powerful and safe bio-preservative formulation in chicken meat products. [ABSTRACT FROM AUTHOR]

Chemical composition is a critical factor for determining the efficacy of any traditional Chinese medicine (TCM) and can be used as an indicator of commercial quality. To develop a new strategy for discovering potential quality markers (Q-markers) of TCM by integrating ultra-performance liquid chromatography-Q-extractive orbitrap/mass spectrometry (UPLC-Q-Extractive Orbitrap/MS), chemometric analysis, and network pharmacology, using Schisandra chinensis (Turcz.) Baill. (S. chinensis) as an example. The chemical profiling of S. chinensis was performed using UPLC-Q-Extractive Orbitrap/MS, followed by identification of hepatoprotective Q-markers through a comprehensive understanding of chemometric analysis and virtual target prediction of network pharmacology. Six compounds were considered potent candidates for Q-markers, which were identified as schisandrol A (6), angeloylgomisin H (10), schisantherin A (17), schisantherin B (18), schisandrin A (23), and schisandrin C (26). All Q-markers exhibited significant hepatoprotective activity, as evidenced by in vitro experiments. Subsequently, a method for simultaneous quantification was established and employed to analyse seven batches of S. chinensis. Therefore, the integrated approach of UPLC-Q-Extractive Orbitrap/MS, chemometrics, and network pharmacology proved to be an effective strategy for the discovery of Q-markers that can assist in assessing the overall chemical consistency of samples and provide a basis for quality evaluation of the material basis of S. chinensis. [ABSTRACT FROM AUTHOR]

Volatile sulfur compounds (VSCs) are not only important for their therapeutic potential but also significantly influence the flavor profiles of agricultural products. VSCs exhibit various chemical structures due to their stability and volatility, and they may form or be altered as a result of enzymatic and chemical reactions during storage and cooking. This study has focused on profiles of VSCs in 58 different vegetable samples by using HS-SPME-GC/MS technique and chemometric analyses. The validation was carried out using cabbage juice as a vegetable matrix for VSCs analysis, showing satisfactory repeatability (RSD 8.07% ~ 9.45%), reproducibility (RSD 4.22% ~ 7.71%), accuracy and specificity. The established method was utilized on various vegetables, revealing that 21 VSCs such as sulfides, disulfides, trisulfides, isothiocyanates, sulfhydryls, and thiophenes were successfully identified and quantified. These compounds were found in a range of vegetables including Allium species, Cruciferae, Capsicum species, green leafy vegetables, and mushrooms. In particular, isocyanate and allyl groups were abundant in Cruciferae and Allium vegetables, respectively. Cooking conditions were shown to reduce the levels of certain sulfur compounds such as dimethyl sulfide and dimethyl trisulfide in vegetables like broccoli and cabbage, suggesting that heat treatment can lead to the volatilization and reduction of these compounds. The present study provides reliable insights into the compositions of VSCs in various vegetables and examines the changes induced by different cooking methods.

The remediation of dye pollutants remains a concern in contemporary water management practices. Hence, the need for efficient and cost-effective techniques for dye removal from wastewater. In this study, the epicarp of Raphia hookeri fruits was treated with orthophosphoric acid for enhanced porosity and efficiency in the uptake of Indigo carmine dye (ICD). Treated Raphia hookeri fruit waste (RHPW) presented morphologically distributed pores as well as high porosity with Branneur-Emmet-Teller (BET) surface area of 945.43 m2/g. RHPW displayed functional groups suitable for adsorption. The maximum ICD uptake was observed at pH 5 while the maximum uptake (qmax) was 20.41 mg/g in the concentration range of 2–10 mg/L. Freundlich isotherm and Pseudo-second order kinetics well-described equilibrium and kinetics data respectively. This indicated a multilayered adsorption. The Dubinin-Radushkecich model energy value was 40.82 kJ/mol, indicating chemical adsorption. The ridge regression, the Lasso and the Elastic net statistical models were used to establish a positive relationship between the various adsorption operational parameters studied. Lasso provided the best result based on the estimated mean squared error. The RHPW-ICD adsorption system was more favorable at room temperature, as the removal efficiency decreased with temperature rise. The findings established Raphia hookeri fruit epicarp as an economical and sustainable precursor for the preparation of potent adsorbent for Indigo carmine dye removal. This can find possible application in wastewater treatment.

This study discusses the organic and inorganic composition of young inflorescence tissues of seven medical plants from the Prunus, Malus, and Chaenomeles families. These plants contain bioactive compounds with antioxidant and cytotoxic properties, and the study determined 29 elements, including essential and potentially harmful ones, established correlations with inorganic and organic compounds, as well as antioxidative and cytotoxic effects. The elemental patterns show that the plants contribute beneficial essential elements to the human diet. The levels of toxic elements in the plants are within safe limits set by the World Health Organization for medicinal herbs. The results confirmed genus- and species-specific uptake and accumulation. Positive correlations between d-block metals and alkaline earth metals in the inflorescences were found alongside statistically significant differences between analyte categories regarding macro-, micro- and trace elements and bioactive compounds. These correlations need to be considered when giving dietary recommendations or advice for uses as home-remedies.

Adulterating foods, such as milk powder (MP), is a common practice in countries with no rigid policy on food quality control. This study employs Fourier transform near-infrared and mid-infrared (FT-NIR, FT-MIR) spectroscopy and chemometric analysis to detect milk powder adulteration with corn starch (CS) and wheat flour (WF) from 0.00 to 30.00% w/w concentrations. Partial least square regression (PLSR) models were developed, optimized, and compared to quantify corn starch and wheat flour adulterations. According to the results, the root mean square error prediction (RMSEP) for FT-NIR and FT-MIR in corn starch was 0.74 and 1.69% w/w and 0.82 and 2.63% w/w for wheat flour, respectively. FT-NIR spectroscopy, rather than FT-MIR coupled with the appropriate chemometrics models represents a more valuable tool for simple, rapid, and nondestructive detection of adulterants in milk powder. The recent availability of portable instruments, combined with suitable chemometric tools, makes it possible to discriminate adulterated food samples in situ.

SignificanceFollicular thyroid carcinoma carries a substantially poor prognosis due to its unique biological behavior and less favorable outcomes. In particular, fine-needle aspiration (FNA) biopsies, which play a key role in screening thyroid nodules, cannot differentiate benign from malignant follicular neoplasm.AimWe report on the use of hyperspectral Raman microscopy in combination with chemometric analysis for identifying and classifying single cells obtained from clinical samples of human follicular thyroid neoplasms.ApproachWe used a method intended to simulate the FNA procedure to obtain single cells from thyroid nodules. A total of 392 hyperspectral Raman images of single cells from follicular thyroid neoplasms were collected.ResultsMalignant cells were identified based on their intrinsic Raman spectral signatures with an overall diagnostic accuracy of up to 83.7%.ConclusionsOur findings indicate that hyperspectral Raman microscopy can potentially be developed into an ancillary test for analyzing single cells from thyroid FNA biopsies to better stratify "indeterminate" nodules and other cytologically challenging cases.

Food adulteration is one of the biggest concerns of quality control. Food adulteration is adding or replacing a product with one or more similar products to increase economic value. Unwanted food adulteration in bean flour was mixing beans with other flour. This study aimed to determine the adulteration of red kidney bean flour using Vis-NIR spectroscopy of 350-1000 nm. The sample was red kindey beans flour adulterated with red rice flour, wheat flour, and white rice flour at 10%, 20%, 30%, 40%, and 50%. Principal component analysis (PCA) and Partial Least Square Regression (PLSR) were used based on spectra pre-processing technique (Savitsky-Golay 1st and 2nd derivative, multiple scatter correction (MSC), and standard normal variates (SNV). SNV method gave the best calibration and model on white rice flour as an adulterant in Rc2 (0.99), RMSEC (1.23), Rv2 (0.77), RMSEV (7.79), Rp2 (0.99) and RMSEP (1.25). Otherwise, the PLSR analysis in red rice flour and wheat flour as adulterant gave the raw spectra for the model's best result. The obtained Vis-NIR models demonstrated the technology novelty in evaluating red kidney bean flour.

Chemometric evaluation of potentially harmful volatile compound and toxic metal(loid) distribution patterns in fruit spirits relating to distinct fruit classes most commonly used in spirit production highlighted the potential of several volatiles as candidates for differentiation markers while dismissing toxic metal(loid)s. Pome fruit and grape pomace spirits were mostly characterized by a lower abundance of n-propanol, methanol, ethyl acetate and acetaldehyde, while stone fruit spirits contained lower amounts of isoamyl alcohol and isobutanol. Chemometric analysis of the fruit spirit composition of aromatics identified additional potential markers characteristic for certain fruits—benzoic acid ethyl ester, benzyl alcohol, benzaldehyde, butanoic acid 3-methyl-ethyl ester, butanoic acid 2-methyl-ethyl ester and furfural. This study explored the variability in the risk potential of the investigated spirits, considering that some chemicals known to be detected in spirits are potent health hazards. Ethyl carbamate in combination with acetaldehyde showed a higher potential risk in stone fruit spirits, methanol in stone and pome fruit spirits and acetaldehyde in grape pomace spirits. It is of great interest to evaluate to what extent consumers’ preference for spirits of distinct fruit types affects health risks. Consumers of stone fruit spirits are potentially at higher risk than those consuming pome fruit or grape pomace spirits.

Carbohydrate levels are important regulators of the growth and yield of tree crops. Current methods for measuring foliar carbohydrate concentrations are time consuming and laborious, but rapid imaging technologies have emerged with the potential to improve the effectiveness of tree nutrient management. Carbohydrate concentrations were predicted using hyperspectral imaging (400–1000 nm) of leaves of the evergreen tree crops, avocado, and macadamia. Models were developed using partial least squares regression (PLSR) and artificial neural network (ANN) algorithms to predict carbohydrate concentrations. PLSR models had R2 values of 0.51, 0.82, 0.86, and 0.85, and ANN models had R2 values of 0.83, 0.83, 0.78, and 0.86, in predicting starch, sucrose, glucose, and fructose concentrations, respectively, in avocado leaves. PLSR models had R2 values of 0.60, 0.64, 0.91, and 0.95, and ANN models had R2 values of 0.67, 0.82, 0.98, and 0.98, in predicting the same concentrations, respectively, in macadamia leaves. ANN only outperformed PLSR when predicting starch concentrations in avocado leaves and sucrose concentrations in macadamia leaves. Performance differences were possibly associated with nonlinear relationships between carbohydrate concentrations and reflectance values. This study demonstrates that PLSR and ANN models perform well in predicting carbohydrate concentrations in evergreen tree-crop leaves.

This work evaluates contamination by metals and radionuclides with a chemometric approach, using peri-urban soils near the new International Airport, Mexico. The contamination was evaluated using conventional methods such as the Enrichment Factor (EF), Geoaccumulation Index (Igeo), Pollution Index (PI), and Pollution Load Index (PLI), which were compared with the probabilistic method of enhanced enrichment (EFImp). The EFImp involves stochastic mathematical methods based on the probability density function (PDF). The total radiation dose (DT) and the radiological risk due to the quantified radionuclides were estimated. The results obtained by conventional methods showed that in 226Ra there is an increase in the concentration of activity considered as "moderate". EFImp calculations showed that Cr, Mn, Fe, Ni, Cu, and Zn are in the "unenriched" category. Zn is likely to deteriorate to the "slightly enriched" category. The Pb, 137Cs, and 40K are in the "slightly enriched" category. Pb, 137Cs, and 40K present a slight tendency towards "moderate enrichment". 226Ra is in the "moderate enriched" category, however, it presents a high probability of "severe enrichment". Comparing the results of the conventional and probabilistic methods, it is possible to establish that both types of methods are consistent. However, the EImp can quantify the potential risk of deterioration, among other advantages. Finally, considering that all calculated doses are below the limit for public exposure of 1 mSv/year, it can be concluded that the enrichment of 226Ra, 137Cs, and 40K does not constitute a radiological risk to the population or the environment. [ABSTRACT FROM AUTHOR]

X-ray irradiation is an emerging non-thermal technology that is used as a preservation and sanitization technique to inactivate pathogens and spoilage organisms, increasing the shelf life of products. In this work, two different types of surface-ripened cheeses, Brie and Camembert, produced with cow milk, were treated with X-rays at three dose levels, 2.0, 4.0 and 6.0 kGy, to evaluate the irradiation effects on the volatile profile using a volatolomic approach. The headspace solid-phase microextraction (HS-SPME) technique combined with gas chromatography–mass spectrometry (GC–MS) was used to extract and analyze the volatile fraction from these dairy matrices. The HS-SPME method was optimized by a central composite design in combination with a desirability optimization methodology. The Carboxen/PDMS fiber, 50 °C for extraction temperature and 60 min for time extraction were found to be the best parameter settings and were applied for this investigation. The obtained fingerprints demonstrated that the irradiation-induced changes are dose dependent. The X-ray irradiation produced many new volatiles not found in the non-irradiated samples, but it also varied the amount of some volatiles already present in the control. Specifically, aldehydes and hydrocarbons increased with the irradiation dose, whereas alcohols, carboxylic acids, esters, methyl esters, ketones, lactones and sulfur-containing compounds showed a non-linear dependence on the dose levels; indeed, they increased up to 4.0 kGy, and then decreased slightly at 6.0 kGy. This trend, more evident in the Camembert profile, is probably due to the fact that these compounds are involved in different oxidation mechanisms of lipids and proteins, which were induced by the radiation treatment. In these oxidative chemical changes, the production and degradation processes of the volatiles are competitive, but at higher doses, the decomposition reactions exceed those of formation. A principal component analysis and partial least square discriminant analysis were used to discriminate between the treated and untreated samples. Moreover, this study allowed for the identification of potential markers of X-ray treatment for the two cheeses, confirming this approach as a useful tool for the control of irradiated surface-ripened cheeses. [ABSTRACT FROM AUTHOR]

Dioscoreae hypoglaucae Rhizoma (DH) and Dioscoreae spongiosae Rhizoma (DS) are two similar Chinese herbal medicines derived from the Dioscorea family. DH and DS have been used as medicines in China and other Asian countries for a long time, but study on their phytochemicals and bioactive composition is limited. This present study aimed to compare the chemical compositions of DH and DS, and explore the anti-xanthine oxidase components based on chemometric analysis and spectrum–effect relationship. Firstly, an HPLC method was used to establish the chemical fingerprints of DH and DS samples, and nine common peaks were selected. Then, hierarchical clustering analysis, principal component analysis and orthogonal partial least squares discriminant analysis were employed to compare and discriminate DH and DS samples based on the fingerprints data, and four steroidal saponins compounds (protodioscin, protogracillin, dioscin, gracillin) could be chemical markers responsible for the differences between DH and DS. Meanwhile, the anti-xanthine oxidase activities of these two herbal medicines were evaluated by xanthine oxidase inhibitory assay in vitro. Pearson correlation analysis and partial least squares regression analysis were subsequently used to investigate the spectrum–effect relationship between chemical fingerprints and xanthine oxidase inhibitory activities. The results showed that four steroidal saponins, including protodioscin, protogracillin, methyl protodioscin and pseudoprogracillin could be potential anti-xanthine oxidase compounds in DH and DS. Furthermore, the xanthine oxidase inhibitory activities of the four selected inhibitors were validated by anti-xanthine oxidase inhibitory assessment and molecular docking experiments. The present work provided evidence for understanding of the chemical differences and the discovery of the anti-xanthine oxidase constituent of DH and DS, which could be useful for quality evaluation and bioactive components screening of these two herbal medicines. [ABSTRACT FROM AUTHOR]