Search

Introduction: Liuweizhiji Gegen‐Sangshen (LGS) oral liquid is a Chinese patent medicine that is widely used for the prevention and treatment of alcoholic liver disease in clinical practice. However, the chemical complexity of LGS has not yet been investigated. Objective: The aim of this study was to rapidly identify chemical constituents of LGS and establish a quality control method based on fingerprint and quantitative analysis. Methodology: A comprehensive strategy was used by combining qualitative analysis by ultra‐performance liquid chromatography tandem quadrupole time‐of‐flight mass spectrometry (UPLC‐Q‐TOF‐MS) and fingerprint analysis by high‐performance liquid chromatography with diode array detection (HPLC‐DAD). Results: A total of 162 chemical components in LGS, including 91 flavonoids, 31 organic acids, and 20 phenolic compounds, were identified or preliminarily characterized in both positive and negative ion modes based on the UPLC‐Q‐TOF‐MS results. Of these, 37 were confirmed with the reference standards. In fingerprint analysis, 23 peaks were chosen as common peaks and used to evaluate the similarity of different batches of LGS. Subsequently, a rapid quantification method was optimized and validated for the simultaneous determination of multiple chemical markers in LGS. The validated quantitative method was successfully used to analyze different batches of LGS samples. Conclusion: The proposed comprehensive strategy combining HPLC‐DAD fingerprinting and multi‐component quantification demonstrated satisfactory results with high efficiency, accuracy, and reliability. This can be used as a reference for the overall quality consistency evaluation of Chinese patent medicines. In this study, a comprehensive strategy combining ultra‐performance liquid chromatography tandem quadrupole time‐of‐flight mass spectrometry qualitative analysis and high‐performance liquid chromatography diode array detector fingerprinting analysis was used for a rapid, efficient and sensitive quality control of Liuweizhiji Gegen‐Sangshen oral liquid. [ABSTRACT FROM AUTHOR]

Accurate identification of geographical origin and species of wood is crucial for endorsing laws to combat illegal trade. Here, the multi-element profile of Ipê species of economic interest in Brazil was investigated by neutron activation analysis (NAA). Ba, Br, Ca, Ce, Co, Eu, Fe, K, La, Na, Rb, Sc, Sm, Sr and Zn were determined in the heartwood and sapwood tissues. The Random Forest algorithm identified Sr, Ba, Sm, La, Ce and Br as the most important elements for discriminating species. The analyses revealed significant differences between species and wood tissues, indicating that multi-element profile has great potential as a forensic tool. The establishment of comprehensive reference databases that cover large geographical areas and take into account the natural variability between species is fundamental to achieving this goal.

The effects of canopy treatment with chitosan and the effects of the vineyard location on the quality parameters, volatile and non-volatile profiles, and sensory profile of Pinot Noir wines from South Tyrol (Italy) were studied. Multivariate statistical analysis was applied to identify the most relevant compounds associated with the variability in phenolics and anthocyanins (analyzed by UHPLC-MS), volatile components (HS-SPME-GCxGC-ToF/MS), and basic enological parameters. A clear separation of low-altitude wines (350 m.a.s.l.), which had a high concentration of most of the identified volatile compounds, compared to high-altitude wines (800 and 1050–1150 m.a.s.l.) was pointed out. Low altitude minimized the concentration of the most significant anthocyanins in wines from a valley bottom, presumably due to reduced sun exposure. Wines obtained from chitosan-treated canopies, and, more particularly, those subjected to multiple treatments per year showed a higher amount of the main non-volatile phenolics and were sensorially described as having "unpleasant flavors" and "odors", which might suggest that grape metabolism is slightly altered compared to untreated grapevines. Thus, optimization of the treatment with chitosan should be further investigated. [ABSTRACT FROM AUTHOR]

Wine is one of the most consumed beverages around the world. Its unique characteristics arise from numerous processes, from the selection of grapevine varieties and grapes, the effect of the terroir and geographical origin, through the biochemical process of fermentation by microorganisms, until its aging. All molecules found in wine define its chemical fingerprint and can be used to tell the story of its origin, production, authenticity and quality. Wine's chemical composition can be characterized using an untargeted metabolomics approach based on extreme resolution mass spectrometry. Fourier transform ion cyclotron resonance mass spectrometry (FT‐ICR‐MS) is currently the most powerful analytical technique to analyse such complex sample, providing the most comprehensive analysis of the chemical fingerprint of wine. [ABSTRACT FROM AUTHOR]

The Fundão Dam breach on 5 November 2015 (the "Event") released tailings, water, soil and/or sediments, and other debris to downstream watercourses. This breach included both direct and indirect impacts from scouring of soils and sediments along and within the affected courses. Multivariate statistical techniques were used to determine the potential of fingerprinting the impact of the breach compared to pre‐Event water quality conditions and unaffected watercourses. The selection of key parameters is an important first step for multivariate analyses. Analysis of too many parameters can mask important trends and relationships, while analysis of too few may miss significant water quality indicators. A two‐phased selection process was used to identify key parameters that indicated impact from the Event: (a) unbiased, principal component analysis to extract chemically dominant profiles among all measured parameters and (b) comparison of metals' concentrations between unaffected soils and/or sediments and tailings samples. Radar charts of key parameters along with statistical comparisons to pre‐Event and not‐affected waterways were then aggregated over space and time to assess impact and potential recovery to pre‐Event conditions. Nine parameters were identified that characterize tailings‐related (direct) and background soil and/or sediment‐related (indirect) impacts. Spatially and temporally aggregated radar charts and nonparametric Mann–Whitney U tests were used to assess the statistical significance of these impacts during each wet season since the breach. Indirect parameters, like aluminum and lead, returned to pre‐Event levels in the first wet season after the Event. By the 2018/2019 wet season, most of the direct and indirect parameters had returned to pre‐Event levels. Integr Environ Assess Manag 2024;20:133–147. © 2023 NewFields Companies, LLC. Integrated Environmental Assessment and Management published by Wiley Periodicals LLC on behalf of Society of Environmental Toxicology & Chemistry (SETAC). [ABSTRACT FROM AUTHOR]

Turmeric, extensively cultivated across Southeast Asia, especially in Vietnam, harbors active polyphenols, primarily curcumin (2-5%), renowned for its diverse health benefits. Pharmacopoeias recognize turmeric, yet it lacks standardized quality assessments and encounters challenges in extraction and identification due to natural variations and adulteration. This analytical method is vital for verifying the authenticity, purity, and quality of turmeric products in both the pharmaceutical and nutraceutical industries. This study successfully developed an efficient extraction process for curcumin (CUR), demethoxycurcumin (DMC), and bisdemethoxycurcumin (BDMC) from Curcuma longa L. rhizomes. The herbal powder was extracted with methanol (1:30, w/v) by the ultrasound-assisted method for 10 minutes, and this process was repeated three times. A high-performance liquid chromatography-diode array detector (HPLC-DAD) method was validated for the simultaneous quantification of three analytes, following the AOAC guideline and achieving a correlation coefficient (R2 ) value greater than 0.9950. Utilizing the HPLC-DAD method, the study developed a chemical fingerprint analysis for three analytes to identify the characteristic chemical components distinguishing turmeric from each region. Nineteen samples collected from various provinces across Vietnam were subjected to analysis. In all analyzed samples, the concentrations of CUR, DMC, and BDMC ranged from 0.77-10.30%, 0.33-6.92%, and 0.03-3.23%, respectively. CUR was determined to be the dominant compound in most samples, while BDMC consistently exhibited the lowest levels of content. Utilizing the findings derived from the analysis of RRT and RPA metrics, the research assessed variances across sample batches. It is suggested that this newly established approach can be applied to construct and develop raw material areas to serve the needs of each field. [ABSTRACT FROM AUTHOR]

Essential oils (EOs) are advised by traditional medical systems for the treatment of a variety of disorders worldwide. In many ancient medical systems around the world, Polygonum herbs have been employed as remedies including P. equisetiforme Sm. The EO profile of P. equisetiforme and its bioactivities have yet to be discussed in depth. As a result, the current study aims to investigate the chemical profile and free radical scavenging capacity of P. equisetiforme EO. Hydrodistillation was used to obtain the EO from P. equisetiforme, and gas chromatography–mass spectrometry (GC-MS) was used for analysis. A total of forty-three compounds, including terpenes and sesquiterpenes as the main components (76.13% and 69.06%, respectively), were identified in the oil using the GC-MS analysis. The main constituents of the oil were hexahydrofarnesyl acetone (29.45%), 7-epi-selinene (14.45%), isospathulenol (8.35%), and n-docosane (6.79%). The chemosystematic significance of the plant was established via multivariate assessing, comprising principal component analysis (PCA), hierarchical clustering, and constellation plot, of the EO principal components of the various Polygonum plants. The P. equisetiforme exhibited different associations with the studied Polygonum spp. Then, the scavenging of the free radicals 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2′-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) was used to evaluate the radical scavenging abilities of EO compared with those of vitamin C, a reference antioxidant. P. equisetiforme EO exhibited the scavenging capacity of the DPPH and the ABTS free radical with respective IC50 values of 470.01 and 113.74 mg L−1 compared with vitamin C, and with IC50 values of 39.06 and 26.09 mg L−1, respectively. The in silico studies revealed that the oxygenated sesquiterpenes, especially ar-turmerone, hexahydrofarnesyl acetone, and 5E,9E-farnesyl acetone, exhibited the best fitting with hematopoietic cell kinase (Hck) and human Peroxiredoxin 5 proteins with ΔG values of −6.14 and −4.93, −6.83 and −5.34, and −7.08 and −5.47 kcal/mol, respectively. The major components' combined or individual effects may be responsible for the antioxidant properties. Therefore, additional extensive studies are advised to characterize the essential compounds as radical scavenger agents, either individually or in combination. [ABSTRACT FROM AUTHOR]

Cinnamomum tamala, commonly known as “Indian bay leaf” or “Tejpat”, is an economically important plant widely used in medicine, food and cosmetic industries. Growing demand for its leaf and bark in the herbal trade and non-availability of quality materials lead to large-scale species admixture and adulteration in the global market. The present study aims at developing a validated HPLC-DAD (High-performance liquid chromatography coupled with diode array detection) method and multiple markers-based chemical fingerprints for quality evaluation of C. tamala leaf extracts. Five bioactive compounds, viz., coumarin, cinnamyl alcohol, cinnamic acid, cinnamaldehyde and cinnamyl acetate, were identified and quantified in 28 samples collected from the western Himalayan region of India. The chromatographic separation was achieved on Shimadzu Shimpak C18 column (dimension 250 × 4.6 mm, pore size 5 μm) with a gradient elution of mobile phase using acetonitrile and 0.1 percent phosphate buffer and the chromatograms were obtained at a wavelength of 265 nm. The method validation was done by analyzing the linearity, LOD, LOQ, precision, stability, repeatability and recovery rates of standard compounds for quantitative analysis. The values of coefficient of correlation (R2) were found to be close to 1 for linearity and similarity analysis; and standard deviation was less than 3 percent in case of precision, stability, repeatability and recovery rates. The content of target compounds such as coumarin, cinnamyl alcohol, cinnamic acid, cinnamaldehyde and cinnamyl acetate varied in the range of 0–1.09, 0–0.05, 0.07–0.51, 0.39–1.27 and 0–0.27 percent, respectively. In the chemical fingerprint of C. tamala leaves, a total of 13 peaks were assigned as common peaks. The results of the study indicated that the HPLC method now developed combining chemical fingerprint with quantification of analytes could serve as a useful tool for quality evaluation of herbal raw materials of C. tamala and a valuable reference for further study.

Essential oils (EOs) are advised by traditional medical systems for the treatment of a variety of disorders worldwide. In many ancient medical systems around the world, Polygonum herbs have been employed as remedies including P. equisetiforme Sm. The EO profile of P. equisetiforme and its bioactivities have yet to be discussed in depth. As a result, the current study aims to investigate the chemical profile and free radical scavenging capacity of P. equisetiforme EO. Hydrodistillation was used to obtain the EO from P. equisetiforme, and gas chromatography–mass spectrometry (GC-MS) was used for analysis. A total of forty-three compounds, including terpenes and sesquiterpenes as the main components (76.13% and 69.06%, respectively), were identified in the oil using the GC-MS analysis. The main constituents of the oil were hexahydrofarnesyl acetone (29.45%), 7-epi-selinene (14.45%), isospathulenol (8.35%), and n-docosane (6.79%). The chemosystematic significance of the plant was established via multivariate assessing, comprising principal component analysis (PCA), hierarchical clustering, and constellation plot, of the EO principal components of the various Polygonum plants. The P. equisetiforme exhibited different associations with the studied Polygonum spp. Then, the scavenging of the free radicals 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2′-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) was used to evaluate the radical scavenging abilities of EO compared with those of vitamin C, a reference antioxidant. P. equisetiforme EO exhibited the scavenging capacity of the DPPH and the ABTS free radical with respective IC50 values of 470.01 and 113.74 mg L−1 compared with vitamin C, and with IC50 values of 39.06 and 26.09 mg L−1, respectively. The in silico studies revealed that the oxygenated sesquiterpenes, especially ar-turmerone, hexahydrofarnesyl acetone, and 5E,9E-farnesyl acetone, exhibited the best fitting with hematopoietic cell kinase (Hck) and human Peroxiredoxin 5 proteins with ΔG values of −6.14 and −4.93, −6.83 and −5.34, and −7.08 and −5.47 kcal/mol, respectively. The major components’ combined or individual effects may be responsible for the antioxidant properties. Therefore, additional extensive studies are advised to characterize the essential compounds as radical scavenger agents, either individually or in combination.

Copyright of Journal of Food Safety & Quality is the property of Journal of Food Safety & Quality Editorial Department and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

The effects of canopy treatment with chitosan and the effects of the vineyard location on the quality parameters, volatile and non-volatile profiles, and sensory profile of Pinot Noir wines from South Tyrol (Italy) were studied. Multivariate statistical analysis was applied to identify the most relevant compounds associated with the variability in phenolics and anthocyanins (analyzed by UHPLC-MS), volatile components (HS-SPME-GCxGC-ToF/MS), and basic enological parameters. A clear separation of low-altitude wines (350 m.a.s.l.), which had a high concentration of most of the identified volatile compounds, compared to high-altitude wines (800 and 1050–1150 m.a.s.l.) was pointed out. Low altitude minimized the concentration of the most significant anthocyanins in wines from a valley bottom, presumably due to reduced sun exposure. Wines obtained from chitosan-treated canopies, and, more particularly, those subjected to multiple treatments per year showed a higher amount of the main non-volatile phenolics and were sensorially described as having “unpleasant flavors” and “odors”, which might suggest that grape metabolism is slightly altered compared to untreated grapevines. Thus, optimization of the treatment with chitosan should be further investigated.

Natural products, mainly plants, have a crucial role in folk medicine. Particularly, Stellera chamaejasme L. has been traditionally used in Mongolian medicine to treat various diseases, including chronic tracheitis, tuberculosis, and psoriasis. In this study, ethanol (EtOH) and dichloromethane (DCM) extracts of its roots (R) and aerial parts (AP) were evaluated for their antioxidant and anti-inflammatory activities. Thin-layer chromatography demonstrated the presence of flavonoids, namely kaempferol and quercetin-3-O-glucopyranoside, only in the EtOH-AP. Conversely, it showed that kaempferol, quercetin-3-O-glucopyranoside, coumarin, luteolin, rutin, morin, and riboflavin were not present in the other three extracts. The S. chamaejasme extracts exhibited strong antioxidant activity. In addition, the roots extracts presented the highest antioxidant activity against peroxyl radicals, with the EtOH-R being the most potent (IC50 = 0.90 ± 0.07 µg/mL). S. chamaejasme extracts also efficiently inhibited the production of one of the main pro-inflammatory cytokines, interleukin (IL)-6, in a dose-dependent manner by lipopolysaccharide-stimulated macrophages. Particularly, DCM-R was the strongest extract, reducing ≈ 91.5% of the IL-6 production. Since this extract was the most effective, gas chromatography–mass spectrometry (GC-MS) analyses were performed and demonstrated the presence of two fatty acids (palmitic acid and 9-octadecenoic acid), one fatty alcohol (1-hexadecanol), and one triterpenoid (squalene) that can contribute to the observed bioactivity. Herewith, S. chamaejasme extracts, mainly DCM-R, exhibit antioxidant and anti-inflammatory activities that could be applied as new and innovative natural formulations for the treatment of chronic inflammatory diseases. [ABSTRACT FROM AUTHOR]

Profiling the spatial distributions and tissue changes of characteristic compounds with interspecific differences is critical to elucidate the complex species identification during tree species traceability, wood anti-counterfeiting verification and timber trade control. In this research, in order to visualize the spatial position of characteristic compounds in two species with similar morphology (Pterocarpus santalinus and Pterocarpus tinctorius), a high coverage MALDI-TOF-MS imaging method was used to found the mass spectra fingerprints of different wood species. 2-Mercaptobenzothiazole matrix was used to spray wood tissue section to enhance the detection effect of metabolic molecules, and the mass spectrometry imaging data were obtained. Based on this technology, the spatial location of fifteen potential chemical markers with remarkable interspecific differences in 2 Pterocarpus timber species were successfully obtained. Distinct chemical signatures obtained from this method can promote rapid identification at the wood species level. Thus, matrix-assisted laser desorption/time-of-flight/ ionization mass spectrometry imaging (MALDI-TOF-MSI) provides a spatial-resolved way for traditional wood morphological classification and breaking through the limitations of traditional wood identification technology. [ABSTRACT FROM AUTHOR]

Black shale-derived soils exhibit significant heavy metal enrichment, notably cadmium (Cd) enrichment. This study pioneered the reporting of δ114/110Cd isotopic values within a black shale-soil system, offering novel insights into the geochemical behaviors and enrichment mechanisms of Cd during soil formation processes influenced by weathering. Systematic rock‒soil sampling was conducted on the lower Cambrian Hetang Formation in western Zhejiang, China, which is characterized by Cd-rich black shale. Employing analytical methods, including principal component analysis and multiple linear regression, we investigated the factors influencing heavy metal content in soil, such as element dissolution during weathering, soil pH, and the presence of iron-manganese oxides, sulfides, organic matter, and clay minerals. Our findings revealed a compositional range of δ114/110Cd in black shale (1.93‰–3.31‰) contrasting with that in adjacent soils (0.31‰–1.82‰), illustrating significant Cd isotopic fractionation during weathering, where heavier Cd isotopes are preferentially leached, and lighter isotopes are enriched in the soil in association with iron-manganese oxides. This research not only deepens the understanding of Cd enrichment mechanisms within the rock‒soil system against a black shale geological background but also elucidates the formation processes of soil Cd pollution in areas with a high geochemical background. [Display omitted] • Metal concentrations in soil was influenced by element leaching, enrichment, soil pH, iron and manganese oxides, sulfides, organic matter, and clay minerals. • The δ114/110Cd of black shales ranges from 1.93‰ to 3.31‰. • Black shale area soils, the δ114/110Cd variation ranges between 0.31‰ and 1.82‰. • Lighter Cd isotopes may potentially remain bound to iron and manganese oxides in the soil during weathering leaching processes. [ABSTRACT FROM AUTHOR]

Reduning injection (RDN) is a traditional chinese medicine injection widely used in clinical practice. In this study, qualitative and quantitative analysis of RDN were conducted by UPLC-Orbitrap MS/MS simultaneously. Totally 118 compounds were identified and 34 compounds were quantified in RDN. The method with completed method validation proved the high sensitivity and efficiency of the method and it was applied to quantify compounds in RDN. Multivariate statistical analysis method selected 11 key variables that affect the content consistency of RDN. 20 batches with high biological potency were screened by cox-2 enzyme activity assay. Spectrum-effect relationship analysis and multivariate statistical analysis showed that 7 batches were high-quality selected after comprehensive quality evaluation and 9 compounds were key indicators for screening it. This strategy including fingerprint, qualitative analysis and multiple-component quantification could be well applied to modern quality evaluation of RDN, which could be valuable for the further quality control of more other traditional Chinese medicines. [Display omitted] • Simultaneous qualitative and quantitative analysis method of RDN within 30 min was established. • 34 components were quantified simultaneously with completed method validation. • Multivariate statistical analysis were applied to screen key variables which effecting the homogeneity of RDN. • Biological potency was combined to make comprehensive quality evaluation of RDN. [ABSTRACT FROM AUTHOR]

Research background. Considering the importance of consumption of berry fruits with proven health-beneficial properties and difficulties in quality control of products of specific botanical and geographic origin, a fingerprint method was developed, based on advanced data analysis (pattern recognition, classification), in order to relate the variability of nutrients in the selected cultivars to primary metabolite profile. Experimental approach. Forty-five samples of genuine berry fruit cultivars (strawberry, raspberry, blackberry, black currant, blueberry, gooseberry, chokeberry, cape gooseberry and goji berry) were characterized according to chromatographic profiles of primary metabolites (sugars, lipids and fatty acids) obtained by three chromatographic techniques (high-performance thin-layer chromatography, gas chromatography coupled to mass spectrometry, and high-performance anion-exchange chromatography with pulsed amperometric detection). Results and conclusions. Comprehensive analysis allowed monitoring and identification of metabolites belonging to polar lipids, mono-, di- and triacylglycerols, free fatty acids, free sterols, sterol esters, mono- to heptasaccharides and sugar alcohols. Chemical fingerprint of berry seeds showed the uniformity of primary metabolites within each fruit species, but revealed differences depending on the botanical origin. All three chromatographic methods provided a discriminative, informative and predictive metabolomics methodology, which proved to be useful for chemotaxonomic classification. Novelty and scientific contribution. A novel methodology for the identification of bioactive compounds from primary metabolites of natural products was described. The proposed untargeted metabolite profiling approach could be used in the future as a routine method for tracing of novel bioactive compounds. The knowledge of metabolite composition obtained in this study can provide a better assessment of genotypic and phenotypic differences between berry fruit species and varieties, and could contribute to the development of new breeding programs.

Copyright of Journal of South-Central Minzu University (Natural Science Edition) is the property of Journal of South-Central Minzu University (Natural Science Edition) Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Twelve samples of waste cooking oil (WCO) were prepared by four different deep-frying procedures. The edible and the waste oil samples were characterised by Raman spectroscopy, revealing few and almost negligible differences between them. Therefore, the possibility of classifying the different groups of samples by extracting valuable data from the Raman spectra through statistical multivariate analysis was explored. Even if the number of samples was not enough to draw definitive conclusions, unsupervised principal component analysis (PCA) and supervised partial least square discriminant analysis (PLS-DA) conducted on the raw Raman signals, allowed to distinguish within edible and waste vegetable oil, and to select the most relevant combination of variables associated with each family. Using sparse partial least square discriminant analysis (S-PLS-DA), we determined a chemical fingerprint characteristic of each sample by creating a Variable In Projection (VIP) plot. The methodology herein presented could find relevant application in the detection of waste adulteration in vegetable oils sold for industrial purposes other than food.

Natural products, mainly plants, have a crucial role in folk medicine. Particularly, Stellera chamaejasme L. has been traditionally used in Mongolian medicine to treat various diseases, including chronic tracheitis, tuberculosis, and psoriasis. In this study, ethanol (EtOH) and dichloromethane (DCM) extracts of its roots (R) and aerial parts (AP) were evaluated for their antioxidant and anti-inflammatory activities. Thin-layer chromatography demonstrated the presence of flavonoids, namely kaempferol and quercetin-3-O-glucopyranoside, only in the EtOH-AP. Conversely, it showed that kaempferol, quercetin-3-O-glucopyranoside, coumarin, luteolin, rutin, morin, and riboflavin were not present in the other three extracts. The S. chamaejasme extracts exhibited strong antioxidant activity. In addition, the roots extracts presented the highest antioxidant activity against peroxyl radicals, with the EtOH-R being the most potent (IC50 = 0.90 ± 0.07 µg/mL). S. chamaejasme extracts also efficiently inhibited the production of one of the main pro-inflammatory cytokines, interleukin (IL)-6, in a dose-dependent manner by lipopolysaccharide-stimulated macrophages. Particularly, DCM-R was the strongest extract, reducing ≈ 91.5% of the IL-6 production. Since this extract was the most effective, gas chromatography–mass spectrometry (GC-MS) analyses were performed and demonstrated the presence of two fatty acids (palmitic acid and 9-octadecenoic acid), one fatty alcohol (1-hexadecanol), and one triterpenoid (squalene) that can contribute to the observed bioactivity. Herewith, S. chamaejasme extracts, mainly DCM-R, exhibit antioxidant and anti-inflammatory activities that could be applied as new and innovative natural formulations for the treatment of chronic inflammatory diseases.

Research background. Considering the importance of consumption of berry fruits with proven health-beneficial properties and difficulties in quality control of products of specific botanical and geographic origin, a fingerprint method was developed, based on advanced data analysis (pattern recognition, classification), in order to relate the variability of nutrients in the selected cultivars to primary metabolite profile. Experimental approach. Forty-five samples of genuine berry fruit cultivars (strawberry, raspberry, blackberry, black currant, blueberry, gooseberry, chokeberry, cape gooseberry and goji berry) were characterized according to chromatographic profiles of primary metabolites (sugars, lipids and fatty acids) obtained by three chromatographic techniques (high-performance thin-layer chromatography, gas chromatography coupled to mass spectrometry, and high-performance anion-exchange chromatography with pulsed amperometric detection). Results and conclusions. Comprehensive analysis allowed monitoring and identification of metabolites belonging to polar lipids, mono-, di- and triacylglycerols, free fatty acids, free sterols, sterol esters, mono- to heptasaccharides and sugar alcohols. Chemical fingerprint of berry seeds showed the uniformity of primary metabolites within each fruit species, but revealed differences depending on the botanical origin. All three chromatographic methods provided a discriminative, informative and predictive metabolomics methodology, which proved to be useful for chemotaxonomic classification. Novelty and scientific contribution. A novel methodology for the identification of bioactive compounds from primary metabolites of natural products was described. The proposed untargeted metabolite profiling approach could be used in the future as a routine method for tracing of novel bioactive compounds. The knowledge of metabolite composition obtained in this study can provide a better assessment of genotypic and phenotypic differences between berry fruit species and varieties, and could contribute to the development of new breeding programs. [ABSTRACT FROM AUTHOR]

Herbal drugs or herbal medicines (HMs) have a long-standing history as natural remedies for preventing and curing diseases. HMs have garnered greater interest during the past decades due to their broad, synergistic actions on the physiological systems and relatively lower incidence of adverse events, compared to synthetic drugs. However, assuring reproducible quality, efficacy, and safety from herbal drugs remains a challenging task. HMs typically consist of many constituents whose presence and quantity may vary among different sources of materials. Fingerprint analysis has emerged as a very useful technique to assess the quality of herbal drug materials and formulations for establishing standardized herbal products. Rather than using a single or two marker(s), fingerprinting techniques take great consideration of the complexity of herbal drugs by evaluating the whole chemical profile and extracting a common pattern to be set as a criterion for assessing the individual material or formulation. In this review, we described and assessed various fingerprinting techniques reported to date, which are applicable to the standardization and quality control of HMs. We also evaluated the application of multivariate data analysis or chemometrics in assisting the analysis of the complex datasets from the determination of HMs. To ensure that these methods yield reliable results, we reviewed the validation status of the methods and provided perspectives on those. Finally, we concluded by highlighting major accomplishments and presenting a gap analysis between the existing techniques and what is needed to continue moving forward. [ABSTRACT FROM AUTHOR]

Herbal drugs or herbal medicines (HMs) have a long-standing history as natural remedies for preventing and curing diseases. HMs have garnered greater interest during the past decades due to their broad, synergistic actions on the physiological systems and relatively lower incidence of adverse events, compared to synthetic drugs. However, assuring reproducible quality, efficacy, and safety from herbal drugs remains a challenging task. HMs typically consist of many constituents whose presence and quantity may vary among different sources of materials. Fingerprint analysis has emerged as a very useful technique to assess the quality of herbal drug materials and formulations for establishing standardized herbal products. Rather than using a single or two marker(s), fingerprinting techniques take great consideration of the complexity of herbal drugs by evaluating the whole chemical profile and extracting a common pattern to be set as a criterion for assessing the individual material or formulation. In this review, we described and assessed various fingerprinting techniques reported to date, which are applicable to the standardization and quality control of HMs. We also evaluated the application of multivariate data analysis or chemometrics in assisting the analysis of the complex datasets from the determination of HMs. To ensure that these methods yield reliable results, we reviewed the validation status of the methods and provided perspectives on those. Finally, we concluded by highlighting major accomplishments and presenting a gap analysis between the existing techniques and what is needed to continue moving forward.

In this work, the characterization of white and red wines from Austria and Argentina was carried out based on the isotopic and multi-elemental profile data. They were determined using vanguard techniques such as isotope ratio mass spectrometry and inductively coupled plasma mass spectrometry. In particular, Al, As, B, Ca, Co, Cu, Fe, K, Li, Mg, Mn, Na, Ni, Pb, Rb, Sr, V, Zn, δ18O, and δ13C were determined. The results show that the samples of wines from Argentina generally present higher concentrations of the elements analyzed compared to Austrian wines. δ18O values from wine water were characteristic of each country, while δ13C values from ethanol did not present any geographical distinction. Linear discriminant analysis using isotopes and elements allowed us to classify 100% of the wines according to the origin and additionally, 98.4% when separately investigating red and white wines. The elements Sr, Li, V, Pb, B, Mn, Co, Rb, As, Na, Mg, Zn, and δ18O were identified as sensitive indicators capable of differentiate wines according to their production origin. Furthermore, Sr, Li, Na, δ13C, δ18O, Ca, B, Fe, Mn, V, Mg, Co, and Zn contributed to the differentiation of wines according to origin and color. To our knowledge, it is the first work that involves the measurement of a wide range of elements and stable isotopes in white and red wines in Argentina, as well as in Austria. This research highlights the power of the application of stable isotopes and multi-element data in multivariate statistical analysis, in order to obtain an accurate differentiation of wines origin.

Abstract Background Adverse drug reactions (ADRs) are unintended and harmful reactions caused by normal uses of drugs. Predicting and preventing ADRs in the early stage of the drug development pipeline can help to enhance drug safety and reduce financial costs. Methods In this paper, we developed machine learning models including a deep learning framework which can simultaneously predict ADRs and identify the molecular substructures associated with those ADRs without defining the substructures a-priori. Results We evaluated the performance of our model with ten different state-of-the-art fingerprint models and found that neural fingerprints from the deep learning model outperformed all other methods in predicting ADRs. Via feature analysis on drug structures, we identified important molecular substructures that are associated with specific ADRs and assessed their associations via statistical analysis. Conclusions The deep learning model with feature analysis, substructure identification, and statistical assessment provides a promising solution for identifying risky components within molecular structures and can potentially help to improve drug safety evaluation.

Leptadenia reticulata (Retz.) Wight and Arn is an important medicinal plant of Asclepiadaceae family. In the present study regeneration was attempted using leaf and nodal explants in Murashige and Skoog's (MS) medium fortified with sucrose (3%) and different cytokinins like 6-benzyladenine (BA), kinetin (Kn) and adenine sulphate (AdSO4) in 5–20 µM concentration range and auxins like indole-3-acetic acid (IAA), 1-naphthaleneacetic acid (NAA), 2,4-dichlorophenoxyacetic acid (2,4-D) in 0.1–1.0 µM concentration range. Through leaf explants total 21.70 ± 2.06 somatic embryos were recorded in 100% cultures in BA (15 µM) with AdSO4 (15 µM). Further these embryos were transferred to static medium augmented with gibberellic acid (GA3, 1 µM) facilitated development of plantlets within 8 weeks. Inoculating nodal explants in BA (10 µM) with AdSO4 (10 µM) formed total 5.10 ± 0.33 shoots (100% response). Callus and shoot cultures derived through leaf and nodal explants respectively were further qualitatively and quantitatively analyzed for their biosynthetic potential. High-performance thin layer chromatography (HPTLC) fingerprints of the samples confirmed that the in vitro shoots showed almost similar banding patterns in comparison with in vivo shoots in terms of number of peaks and band on TLC plate, whereas in callus samples the banding pattern was differed. Further quantification of p-coumaric acid revealed that in in vivo and in vitro shoots it was in LOD (10 µg) range but out of LOQ (100 µg). Whereas it was quantified 78.08 ± 2.20 mg g−1 of dry weight (DW) in 6 weeks old callus cultures obtained from BA (20 µM) + NAA (0.5 µM) fortified medium, which indicate that it can become a chemical marker for L. reticulata. This protocol can be utilized for true-to-type plant regeneration as well as conservation of this threatened medicinal plant. Chemical fingerprint can be utilized for authentication of L. reticulata and callus cultures as an alternative source to wild plants for production of p-coumaric acid. Key message: SEs were efficiently developed in L. reticulata. In vitro cultures were able to synthesize metabolites but callus is prominent source for p-coumaric acid. Hence it can be alternative to wild plants. [ABSTRACT FROM AUTHOR]

Cinnamomum tamala , commonly known as "Indian bay leaf" or "Tejpat", is an economically important plant widely used in medicine, food and cosmetic industries. Growing demand for its leaf and bark in the herbal trade and non-availability of quality materials lead to large-scale species admixture and adulteration in the global market. The present study aims at developing a validated HPLC-DAD (High-performance liquid chromatography coupled with diode array detection) method and multiple markers-based chemical fingerprints for quality evaluation of C. tamala leaf extracts. Five bioactive compounds, viz ., coumarin, cinnamyl alcohol, cinnamic acid, cinnamaldehyde and cinnamyl acetate, were identified and quantified in 28 samples collected from the western Himalayan region of India. The chromatographic separation was achieved on Shimadzu Shimpak C18 column (dimension 250 × 4.6 mm, pore size 5 μm) with a gradient elution of mobile phase using acetonitrile and 0.1 percent phosphate buffer and the chromatograms were obtained at a wavelength of 265 nm. The method validation was done by analyzing the linearity, LOD, LOQ, precision, stability, repeatability and recovery rates of standard compounds for quantitative analysis. The values of coefficient of correlation (R 2 ) were found to be close to 1 for linearity and similarity analysis; and standard deviation was less than 3 percent in case of precision, stability, repeatability and recovery rates. The content of target compounds such as coumarin, cinnamyl alcohol, cinnamic acid, cinnamaldehyde and cinnamyl acetate varied in the range of 0-1.09, 0-0.05, 0.07-0.51, 0.39-1.27 and 0-0.27 percent, respectively. In the chemical fingerprint of C. tamala leaves, a total of 13 peaks were assigned as common peaks. The results of the study indicated that the HPLC method now developed combining chemical fingerprint with quantification of analytes could serve as a useful tool for quality evaluation of herbal raw materials of C. tamala and a valuable reference for further study., Competing Interests: All authors declare that they have no conflict of interest., (© 2024 The Authors.)

Replication studies are essential for evaluating the validity of previous research findings. However, it has proven challenging to reproduce the results of ecological and evolutionary studies, partly because of the complexity and lability of many of the phenomena being investigated, but also due to small sample sizes, low statistical power and publication bias. Additionally, replication is often considered too difficult in field settings where many factors are beyond the investigator’s control and where spatial and temporal dependencies may be strong. We investigated the feasibility of reproducing original research findings in the field of chemical ecology by performing an exact replication of a previous study of Antarctic fur seals (Arctocephalus gazella). In the original study, skin swabs from 41 mother-offspring pairs from two adjacent breeding colonies on Bird Island, South Georgia, were analyzed using gas chromatography-mass spectrometry. Seals from the two colonies differed significantly in their chemical fingerprints, suggesting that colony membership may be chemically encoded, and mothers were also chemically similar to their pups, hinting at the possible involvement of phenotype matching in mother-offspring recognition. In the current study, we generated and analyzed chemical data from a non-overlapping sample of 50 mother-offspring pairs from the same two colonies 5 years later. The original results were corroborated in both hypothesis testing and estimation contexts, with p-values remaining highly significant and effect sizes, standardized between studies by bootstrapping the chemical data over individuals, being of comparable magnitude. However, exact replication studies are only capable of showing whether a given effect can be replicated in a specific setting. We therefore investigated whether chemical signatures are colony-specific in general by expanding the geographic coverage of our study to include pups from a total of six colonies around Bird Island. We detected significant chemical differences in all but a handful of pairwise comparisons between colonies. This finding adds weight to our original conclusion that colony membership is chemically encoded, and suggests that chemical patterns of colony membership not only persist over time but can also be generalized over space. Our study systematically confirms and extends our previous findings, while also implying more broadly that spatial and temporal heterogeneity need not necessarily negate the reproduction and generalization of ecological research findings.

Background: Sediments are sinks for organic micropollutants, which are traditionally analysed by gas chromatography–mass spectrometry (GC–MS). Although GC–MS and GC–tandem MS (MS/MS) are preferred for target screening, they provide only limited chromatographic resolution for nontarget screening. In this study, a comprehensive two-dimensional GC–high-resolution MS method (GC × GC–HRMS) was developed for nontarget screening and source identification of organic micropollutants in sediments from an urban channel and adjacent lake in Copenhagen, Denmark. The GC × GC–HRMS data were processed by pixel-based chemometric analysis using baseline subtraction, alignment, normalisation, and scaling before principal component analysis (PCA) of the pre-processed GC × GC–HRMS base peak ion chromatograms (BPCs). The analysis was performed to identify organic micropollutants of high abundance and relevance in the urban sediments and to identify pollution sources. Tentative identifications were based on match factors and retention indices and tagged according to the level of identification confidence. Results: The channel contained both a significantly higher abundance of micropollutants and a higher diversity of compounds compared to the lake. The PCA models were able to isolate distinct sources of chemicals such as a natural input (viz., a high relative abundance of mono-, di- and sesquiterpenes) and a weathered oil fingerprint (viz., alkanes, naphthenes and alkylated polycyclic aromatic hydrocarbons). A dilution effect of the weathered oil fingerprint was observed in lake samples that were close to the channel. Several benzothiazole-like structures were identified in lake samples close to a high-traffic road which could indicate a significant input from asphalt or tire wear particles. In total, 104 compounds and compound groups were identified. Conclusions: Several chemical fingerprints of different sources were described in urban freshwater sediments in Copenhagen using a pixel-based chemometric approach of GC × GC–HRMS BPCs. Various micropollutants of anthropogenic origin were identified. Tailored pre-processing and careful interpretation of the identification results is inevitable and still requires further research for an automated workflow. [ABSTRACT FROM AUTHOR]

Background and Objectives: The origin of traded timber is one of the main questions in the enforcement of regulations to combat the illegal timber trade. Substantial efforts are still needed to develop techniques that can determine the exact geographical provenance of timber and this is vital to counteract the destructive effects of illegal logging, ranging from economical loss to habitat destruction. The potential of chemical fingerprints from pith-to-bark growth rings for individual comparison and geographical provenance determination is explored. Materials and Methods: A wood sliver was sampled per growth ring from four stem disks from four individuals of Pericopsis elata (Democratic Republic of the Congo) and from 14 stem disks from 14 individuals of Terminalia superba (Côte d’Ivoire and Democratic Republic of the Congo). Chemical fingerprints were obtained by analyzing these wood slivers with Direct Analysis in Real Time Time-Of-Flight Mass Spectrometry (DART TOFMS). Results: Individual distinction for both species was achieved but the accuracy was dependent on the dataset size and number of individuals included. As this is still experimental, we can only speak of individual comparison and not individual distinction at this point. The prediction accuracy for the country of origin increases with increasing sample number and a random sample can be placed in the correct country. When a complete disk is removed from the training dataset, its rings (samples) are correctly attributed to the country with an accuracy ranging from 43% to 100%. Relative abundances of ions appear to contribute more to differentiation compared to frequency differences. Conclusions: DART TOFMS shows potential for geographical provenancing but is still experimental for individual distinction; more research is needed to make this an established method. Sampling campaigns should focus on sampling tree cores from pith-to-bark, paving the way towards a chemical fingerprint database for species provenance. [ABSTRACT FROM AUTHOR]

Quality analysis of edible mushrooms based on polysaccharides is generally difficult due to their complicated structures and hard separation. Here, multiple fingerprint analysis of polysaccharides based on chromatographic and spectrometric techniques were developed, and then applied in comparative analysis of Auricularia heimuer (AH), Auricularia cornea (AC), Auricularia cornea ʻYu Muerʼ (ACY) and Tremella fuciformis (TF). Firstly, polysaccharides were obtained with the molecular weights between 1.783 × 106 and 6.774 × 106 Da. Then, complete hydrolysis by TFA and enzyme digestion by cellulase were employed and subsequently analyzed by HPLC-UV, GC–MS, HILIC-HPLC-ELSD and HILIC-HPLC-ESI−-HCD-MS/MS, and ATR-FT-IR were used to characterize the functional groups of intact polysaccharides. By chemometric analysis, differential markers of d-xyl, l-fuc, l-arb, d-glc, disaccharide and hexasaccharide were selected, and AC and ACY were proved to be same species from the viewpoint of polysaccharides firstly. Furthermore, the structures of oligomers with DPs of 2–8 and →4)- β -d-Glc p -(1→ unit with different contents were inferred by combinatory analysis of ESI−-MS/MS, glycosidic linkage, monosaccharide compositions and functional groups. In conclusion, the combinatory method of multiple fingerprint and pattern recognition is powerful not only for structural elucidation of polysaccharides, but also for quality analysis and species differentiation of edible mushrooms from the perspective of biological polysaccharides. • Multiple polysaccharides fingerprints of HPLC, GC and IR of edible mushrooms were developed. • HILIC-HPLC-ESI−-HCD-MS/MS was firstly introduced to characterize oligosaccharides digested by cellulase. • Auricularia cornea and A. cornea ʻYu Muerʼ are proved to be same species from the viewpoint of polysaccharides firstly. [ABSTRACT FROM AUTHOR]

Xinyi Biyan Pill (XBP) is a classical Chinese patent medicine and widely used to treat acute and chronic or allergic rhinitis in clinical practice. This study aimed to establish and validate a comprehensive strategy combining ultra-performance liquid chromatography with diode array detector (UPLC-DAD) fingerprinting and multi-component quantification for quality evaluation of XBP. In the fingerprint analysis, 32 peaks were selected as common peaks and used to evaluate the similarity of 12 batches of XBP. In addition, 141 compounds of XBP were identified or preliminarily characterized in both positive and negative ion modes by coupling with an advanced hybrid linear ion trap (LTQ)-Orbitrap mass spectrometer. Moreover, a rapid quantitative method based on UPLC tandem mass spectrometry (UPLC-MS/MS) has been optimized and validated for simultaneous determination of 10 chemical markers within 15 min, and applied to analyzing 12 batches of XBP. The proposed comprehensive strategy combining UPLC-DAD fingerprinting and multi-component UPLC-MS/MS quantification exhibited satisfactory results with high efficiency, accuracy and reliability, which can be used as a reference for overall quality consistency evaluation of Chinese herbal formulations. • An advanced strategy was proposed for quality control of Xinyi Biyan Pill. • A reference fingerprint was produced for evaluation of whole chemical picture. • 141 compounds were identified or tentatively identified by HRMS and MS2. • Multiple reaction monitoring (MRM) was used for best quantitative sensitivity. [ABSTRACT FROM AUTHOR]

Our study aimed to compare the essential oil composition of Piper species (Piperaceae) collected in the northern region of Vietnam and find possible fingerprints of different species. The aerial parts of seven Piper species including P. mutabile , P. leptostachyum , P. laosanum , P. boehmeriifolium , P. carnibracteum , P. albispicum , and P. longum were collected, shade-dried and chopped into small pieces before being submitted to the hydrodistillation of essential oils. The yields of essential oils ranged from 0.12 to 0.85%. GC-MS analysis of the essential oils led to the identification of 99 volatile components, accounting for 92.5–99.6% of the total oils. Sesquiterpenes (40.3–93.0%) were commanding in all essential oils while monoterpenes were only dominant in essential oils from P. albispicum (29.8%) and P. longum (29.4%). The distances between groups of seven Piper essential oils were measured using multivariate analysis. Elemene isomer seems to be the characteristic compound of all seven Piper essential oils. Besides, the essential oil from P. mutabile in the present study was characterized by the very high content of safrole (20.9%) while epi-γ-eudesmol (15.9%), cis -caryophyllene (14.4%), trans -caryophyllene (10.6%), guaiol acetate (10.1%), eremophilene (9.6%) were main components in essential oil from P. laosanum. Essential oil of P. boehmeriifolium was dominated by elemene isomer (15.6%), eremophilene (14.2%), and trans -caryophyllene (9.3%). Essential oil from P. albispicum in our study featured by high contents of eremophilene (11.1%) and β-pinene (10.1%). In the other hand, essential oil from P. carnibracteum was characterized by the dominant amount of trans -caryophyllene (21.7%), α-muurolene (21.1%), bicyclo[4.3.0]nonane,7-methylene-2,4,4-trimethyl-2-vinyl- (17.8%) while aromadendrene (25.7%), γ-cadinene (20.3%) were ascendant in essential oil from P. leptostachyum. To the best of our knowledge, this is the first time that the essential oil composition of P. leptostachyum and P. carnibracteum were investigated. Besides, the volatile components in the essential oils from P. albispicum , P. laosanum , and P. mutabile showed some differences in the comparison to the data published previously on the chemical composition of these aforesaid species which could depend on many factors. [Display omitted] • The essential oil content and composition of seven Piper spp. have been studied. • The yields of essential oils in seven whole plants were ranged from 0.12 to 0.85%. • GC-MS analysis of the essential oils led to the identification of 114 components. • The oils of P. leptostachyum and P. carnibracteum were studied for the first time. • Data acquired are useful as chemosystematic markers of Piper spp. oils. [ABSTRACT FROM AUTHOR]

Huangqi Guizhi Wuwu Decoction (HGWD), a classical Chinese formula originally recorded in Jin Kui Yao Lue , was used for the treatment of human " blood impediment " (a type of "Bi" syndrome). In clinical practice, HGWD has been applied to treat rheumatoid arthritis (RA). The characterization of chemical markers reflecting both efficacy and chemical characteristics is of great significance for TCM quality control. With the anti-RA effects of HGWD as an example, the aim of this study was to develop a comprehensive strategy combining the overall chemical profile and biological activity data to identify chemical markers. First, an ultra-performance liquid chromatography-diode array detector (UPLC-DAD) fingerprint was established and validated to evaluate the holistic quality of HGWD of different origins. Characteristic markers associated with HGWD from different geographical origins were screened by a combination of UPLC-DAD fingerprint and chemometrics methods. Second, the chemical profiles of the 15 batches of HGWD samples were characterized by UPLC coupled tohybrid linear ion trap-Orbitrap mass spectrometry (UPLC-HRMS). The in vitro anti-RA activities of the 15 HGWD samples were then evaluated. Third, spectrum-effect relationship analysis was performed to identify bioactive compounds that could potentially be used as quality markers. Finally, a UPLC-triple quadrupole tandem mass spectrometry approach was optimized and established for quantitative analysis of the characteristic and quality markers in 15 batches of HGWD. In total, 30 common peaks were assigned in the UPLC-DAD fingerprint. Nine peaks were recognized and considered characteristic markers: protocatechuic acid, coumarin, cinnamic acid, oxypaeoniflorin, paeoniflorin, calycosin, formononetin, catechin, and albiflorin. Furthermore, ninety-five common compounds were identified in the UPLC-HRMS chemical profile. The pharmacological analysis indicated that the anti-RA activities of the 15 HGWD samples were vastly different. The spectrum-effect relationship analysis revealed 30 potential bioactive constituents positively correlated with anti-RA activity. Among them, five compounds with relative amounts >1%, paeoniflorin, astragaloside IV, hexahydrocurcumin, formononetin and calycosin-7-glucoside, were selected as quality markers, and their activity was verified in LPS-induced RAW264.7 macrophages. Finally, the above 12 representative components were simultaneously quantified in the 15 batches of HGWD samples. Combining a holistic chemical profile with representative component evaluation, this systematic strategy could be a reliable and effective method to improve quality evaluations of HGWD. [Display omitted] • 5 compounds were discovered as quality markers by anti-rheumatoid arthritis-guided spectrum-effect relationship approach. • 9 characteristic markers were screened out by combination of the UPLC-DAD fingerprint and chemometrics methods. • 12 characteristic and quality markers were quantified by UPLC-MS/MS technique. • A comprehensive quality evaluation for HGWD has been established. [ABSTRACT FROM AUTHOR]

A fundamental understanding of the composition of archaeological wood stored under oxygen-limited environments, such as waterlogged sediments, is needed to inform preservation conditions of remains and to evaluate the validity of sediment and tree core-derived proxies of past environmental conditions. For this purpose, we determined chemical changes along the radial direction of archaeological (∼2000 yrs old) and modern (growth period 1948 to 2018 CE) wood of the Chinese swamp cypress (Glyptostrobus pensilis), an ethnobotanically important species in subtropical China, using conventional analytical pyrolysis (pyrolysis-gas chromatography-mass spectrometry; Py-GC-MS), pyrolysis with in situ methylation (thermally assisted hydrolysis and methylation; THM-GC-MS), and Fourier-transform infrared (FTIR) spectroscopy. The results showed 1) excellent preservation of the archaeological wood expressed by significant contributions of levoglucosan to the polysaccharides fingerprint after Py-GC-MS; 2) considerable chemical differences between archaeological and modern wood, i.e. archaeological wood samples yield relatively small proportions of lignin and large proportions of polysaccharides and terpenoids; 3) major differences in chemical characteristics of sapwood (more polysaccharides) and heartwood (more lignin). Furthermore, some tested decay proxies show large differences between sap- and heartwood (and are therefore of little value), yet the 4-acetylguaiacol/total guaiacol ratio (4AG/G; Py-GC-MS) of heart- and sapwood are similar, implying that this ratio is a more suitable proxy for decay assessment. Data comparison allowed to identify discrepancies and complementarities of Py-GC-MS, THM-GC-MS and FTIR for the characterization of different wood constituents and their preservation during long-term storage under waterlogged conditions. These results expand our understanding of the chemical composition of decomposing trunks of archaeological wood in general, and of G. pensilis in particular. [Display omitted] • Archaeological and modern Glyptostrobus pensilis wood analyzed by Py-GC-MS, THM-GC-MS and FTIR. • Post-depositional decay reflected by preferential decay of polysaccharides and preservation of lignin. • Clear evidence of lignin alteration in archaeological wood from parameters such as 4-acetylguaiacol/guaiacol. • Significant compositional differences between heartwood and sapwood influence potential decay proxies. • Application and cross-validation of multiple techniques recommended to identify pitfalls. [ABSTRACT FROM AUTHOR]

Abstract Background In ligand-based virtual screening experiments, a known active ligand is used in similarity searches to find putative active compounds for the same protein target. When there are several known active molecules, screening using all of them is more powerful than screening using a single ligand. A consensus query can be created by either screening serially with different ligands before merging the obtained similarity scores, or by combining the molecular descriptors (i.e. chemical fingerprints) of those ligands. Results We report on the discriminative power and speed of several consensus methods, on two datasets only made of experimentally verified molecules. The two datasets contain a total of 19 protein targets, 3776 known active and ~ 2 × 106 inactive molecules. Three chemical fingerprints are investigated: MACCS 166 bits, ECFP4 2048 bits and an unfolded version of MOLPRINT2D. Four different consensus policies and five consensus sizes were benchmarked. Conclusions The best consensus method is to rank candidate molecules using the maximum score obtained by each candidate molecule versus all known actives. When the number of actives used is small, the same screening performance can be approached by a consensus fingerprint. However, if the computational exploration of the chemical space is limited by speed (i.e. throughput), a consensus fingerprint allows to outperform this consensus of scores.

• Water treatment of waste cooking oils is effective in their recycling process. • Modifying pH and temperature is possible to tune the properties of the recycled vegetable oil. • ESI-MS technique is able to discriminate between recycled WCOs at different conditions. Samples of sunflower Waste Cooking Oils (WCOs) subjected to several cycles of frying were treated with water under four different combinations of temperature and pH. Several aspects of the chemical composition of edible, non-treated and processed samples was determined by three different analytic techniques: headspace Solid-Phase Microextraction (HS-SPME) coupled with gas-chromatography (GC), 1H NMR spectroscopy and ESI-MS spectrometry. Thus, a characteristic chemical fingerprint of each sample was derived and proposed as useful set of tools for the optimization of recycling of WCOs. On the basis of the presented results, a mini-plant for the production of bio-lubricants and bio-solvents with a circular economy approach was designed and herein described. [ABSTRACT FROM AUTHOR]

Introduction: In the quest for new sources of biologically‐active compounds, the chemical, and biological profiles of two Globularia species (G. trichosantha Fisch. & C. A. Mey and G. orientalis L.) were investigated. Methodology: Chemical profiles were evaluated by high‐performance liquid chromatography coupled to electrospray ionisation and quadrupole time‐of‐flight mass spectrometry (HPLC‐ESI‐QTOF‐MS), as well as by their total phenolic, flavonoids, and phenolic acids contents. The antioxidant abilities of the investigated extracts were done using different assays including free radical scavenging [1,1‐diphenyl‐2‐picryl‐hydrazyl (DPPH) and 2,2′‐azino‐bis(3‐ethylbenzothiazoline‐6‐sulphonic acid (ABTS)], reducing power (cupric reducing antioxidant capacity and ferric reducing antioxidant power), phosphomolybdenum, and metal chelating. Inhibitory potential against key enzymes involved in neurodegenerative diseases (cholinesterases; AChE, and BChE), diabetes (α‐glucosidase and α‐amylase), hyperpigmentation (tyrosinase) and obesity (pancreatic lipase) were evaluated. Results: Globularia trichosantha and G. orientalis extracts showed remarkable antioxidant properties, with the water extracts being a better source of antioxidant compounds. Both species showed remarkable inhibitory effects against the target enzymes. However, for both species, only the acetyl acetate and methanolic extracts were potent against cholinesterases and lipase. Conclusion: HPLC‐ESI‐QTOF‐MS analysis revealed the presence of 107 compounds from G. trichosantha and G. orientalis, among which, 43 compounds have been preliminarily characterised for the first time from the Globulariaceae family. To date, this study can be considered as the most comprehensive research focused on the characterisation of G. trichosantha and G. orientalis. Results amassed from this study tend to show that these plants represent a rich source of biologically active compounds which can be further explored and validated for their therapeutic potential. The presence of 107 compounds from methanolic extracts of Globularia trichosantha and Globularia orientalis, among which, 43 compounds have been preliminarily characterized by HPLC‐ESI‐QTOF‐MS analysis for the first time from this family. Biological activities have also shown that G. trichosantha and G. orientalis possess notable antioxidant properties and enzyme inhibitory potential against key enzymes involved in neurodegenerative diseases (cholinesterases; AChE, and BChE), diabetes (α‐glucosidase and α‐amylase), hyperpigmentation (tyrosinase) and obesity (pancreatic lipase). [ABSTRACT FROM AUTHOR]

Abstract Prevalence of microplastics (MPs) throughout the world's oceans has raised growing concerns due to its detrimental effects on the environment and living organisms. Most recent studies of MPs, however, have focused on the estuaries and coastal regions. There is a lack of study of MPs pollution in the open ocean. In the present study, we conducted field observations to investigate the abundance, spatial distribution, and characteristics (composite, size, color, shape and surface morphology) of MPs at the surface of the Northwestern Pacific Ocean. Samples of MPs were collected at 18 field stations in the Northwestern Pacific Ocean using a surface manta trawl with a mesh size of ~330 μm and width of 1 m from August 25 to September 26, 2017. The MPs were characterized using light microscopy, Micro-Raman spectroscopy, and scanning electron microscopy (SEM). Our field survey results indicate the ubiquity of MPs at all stations with an abundance from 6.4 × 102 items km−2 to 4.2 × 104 items km−2 and an average abundance of 1.0 × 104 items km−2. The Micro-Raman spectroscopic analysis of the MPs samples collected during our field survey indicates that the dominant MPs is polyethylene (57.8%), followed by polypropylene (36.0%) and nylon (3.4%). The individual chemical compositions of MPs from the stations within the latitude range 123–146°E are comparable with each other, with PE being the dominating composition. Similar chemical fingerprints were observed at these field stations, suggesting that the MPs originated from similar sources. In contrast, the major MPs at the field stations adjacent to Japan is polypropylene, which may originate from the nearby land along the coast of Japan. Physical oceanography parameters were also collected at these stations. The spatial distribution of MPs is largely attributed to the combined effects of flow pattern, adjacent ocean circulation eddies, the Kuroshio and Kuroshio Extension system. Graphical abstract Unlabelled Image Highlights • The microplastics were surveyed and the physical oceanographic parameters in the Northwestern Pacific were measured. • Microplastics are prevalent with various colors, sizes, shapes and chemical compositions in the open sea. • The mechanisms for microplastic distribution were proposed by chemical composition and the physical oceanographic data. [ABSTRACT FROM AUTHOR]

Background: Adverse drug reactions (ADRs) are unintended and harmful reactions caused by normal uses of drugs. Predicting and preventing ADRs in the early stage of the drug development pipeline can help to enhance drug safety and reduce financial costs. Methods: In this paper, we developed machine learning models including a deep learning framework which can simultaneously predict ADRs and identify the molecular substructures associated with those ADRs without defining the substructures a-priori. Results: We evaluated the performance of our model with ten different state-of-the-art fingerprint models and found that neural fingerprints from the deep learning model outperformed all other methods in predicting ADRs. Via feature analysis on drug structures, we identified important molecular substructures that are associated with specific ADRs and assessed their associations via statistical analysis. Conclusions: The deep learning model with feature analysis, substructure identification, and statistical assessment provides a promising solution for identifying risky components within molecular structures and can potentially help to improve drug safety evaluation. [ABSTRACT FROM AUTHOR]

To better elucidate the chemical constituents and evaluate the quality consistency of Chuanxiong dispensing granules (CDG), qualitative and quantitative analyses were performed in this study. Firstly, a high-performance liquid chromatography-diode array detector (HPLC-DAD) based fingerprint was constructed by 12 batches of CDGs from different manufacturers, in which 16 common peaks were assigned. Then, two of them were directionally isolated for structural elucidation. According to the nuclear magnetic resonance (NMR) and mass spectrometry (MS) spectra, 5,6-dihydrophthalic acid was identified as novel compound, and 8- O -4/8- O -4-dehydrotriferulic acid was firstly discovered in plant belonging to the genus Ligusticum. Secondly, a total of 46 components were detected in CDG using high performance liquid chromatography coupled with quadrupole-time of flight mass spectrometry (HPLC-Q-TOF-MS), and 14 of them were unambiguously identified by comparing with reference standards. Additionally, a HPLC-DAD method was firstly established to quantify 10 characteristic peaks specified in the China National Standard of CDG, and the results revealed that ferulic acid (1.71 mg/g), chlorogenic acid (1.14 mg/g), 5,6-dihydrophthalic acid (1.13 mg/g), and senkyunolide I (1.13 mg/g) are the major components in CDGs. Chemometrics analyses suggested that phenolic acids are more important than phthalides in discrimination of CDGs from different manufacturers. [Display omitted] • 46 components were detected in the fingerprint of Chuanxiong dispensing granules. • 10 components were quantified by HPLC and analyzed by chemometric methods. • A major component 5,6-dihydrophthalic acid was isolated as a novel compound. • 8-O-4/8-O-4-dehydrotriferulic acid was firstly isolated from the genus Ligusticum. • Phenolic acids are more important than phthalides in quality discrimination. [ABSTRACT FROM AUTHOR]

The aim of the study was to propose a methodology for the elucidation of sensory and chemical wine quality drivers. The winners of the 2018 Top 10 Chenin Blanc and Top 10 Pinotage challenges and additional lower scoring wines for each cultivar were evaluated. The two sets underwent sensory profiling by Check-All-That-Apply (CATA) and a 20-point quality rating by industry experts in non-competition conditions and chemical fingerprinting by Liquid Chromatography-High Resolution Mass Spectrometry (LC-HRMS). Data were submitted to Correspondence Analysis (CA) and Principal Component Analysis (PCA) for sensory and chemistry, respectively, from which the standardised deviates were correlated to quality scores to identify the quality drivers. The results illustrated the possibility to determine positive and negative sensory quality drivers (attributes), while the identification of drivers for chemistry (ions) was challenging due to the number of signals generated by the fingerprinting technique. The configurations of the sensory and chemical spaces were compared, but the similarities were relatively low as measured by Regression Vector (RV) coefficients, 0.437 and 0.505 for Pinotage and Chenin Blanc, respectively. The proposed methodology can also be used to explore the sensory space of wine sample sets with the added dimension of the quality drivers which, in turn, highlight the experts’ opinions on what makes a winning wine.

Palm oil production from oil palm (Elaeis guineensis Jacq.) is vital for the economy of Malaysia. As of late, sustainable production of palm oil has been a key focus due to demand by consumer groups, and important progress has been made in establishing standards that promote good agricultural practices that minimize impact on the environment. In line with the industrial goal to build a traceable supply chain, several measures have been implemented to ensure that traceability can be monitored. Although the palm oil supply chain can be highly complex, and achieving full traceability is not an easy task, the industry has to be proactive in developing improved systems that support the existing methods, which rely on recorded information in the supply chain. The Malaysian Palm Oil Board (MPOB) as the custodian of the palm oil industry in Malaysia has taken the initiative to assess and develop technologies that can ensure authenticity and traceability of palm oil in the major supply chains from the point of harvesting all the way to key downstream applications. This review describes the underlying framework related to palm oil geographical traceability using various state-of-the-art analytical techniques, which are also being explored to address adulteration in the global palm oil supply chain.

Chemical communication is common among animals. In humans, the chemical basis of social communication has remained a black box, despite psychological and neural research showing distinctive physiological, behavioral, and neural consequences of body odors emitted during emotional states like fear and happiness. We used a multidisciplinary approach to examine whether molecular cues could be associated with an emotional state in the emitter. Our research revealed that the volatile molecules transmitting different emotions to perceivers also have objectively different chemical properties. Chemical analysis of underarm sweat collected from the same donors in fearful, happy, and emotionally neutral states was conducted using untargeted two-dimensional (GC×GC) coupled with time of flight (ToF) MS-based profiling. Based on the multivariate statistical analyses, we find that the pattern of chemical volatiles (N = 1655 peaks) associated with fearful state is clearly different from that associated with (pleasant) neutral state. Happy sweat is also significantly different from the other states, chemically, but shows a bipolar pattern of overlap with fearful as well as neutral state. Candidate chemical classes associated with emotional and neutral sweat have been identified, specifically, linear aldehydes, ketones, esters, and cyclic molecules (5 rings). This research constitutes a first step toward identifying the chemical fingerprints of emotion.

Background and Objectives: The origin of traded timber is one of the main questions in the enforcement of regulations to combat the illegal timber trade. Substantial efforts are still needed to develop techniques that can determine the exact geographical provenance of timber and this is vital to counteract the destructive effects of illegal logging, ranging from economical loss to habitat destruction. The potential of chemical fingerprints from pith-to-bark growth rings for individual comparison and geographical provenance determination is explored. Materials and Methods: A wood sliver was sampled per growth ring from four stem disks from four individuals of Pericopsis elata (Democratic Republic of the Congo) and from 14 stem disks from 14 individuals of Terminalia superba (Côte d’Ivoire and Democratic Republic of the Congo). Chemical fingerprints were obtained by analyzing these wood slivers with Direct Analysis in Real Time Time-Of-Flight Mass Spectrometry (DART TOFMS). Results: Individual distinction for both species was achieved but the accuracy was dependent on the dataset size and number of individuals included. As this is still experimental, we can only speak of individual comparison and not individual distinction at this point. The prediction accuracy for the country of origin increases with increasing sample number and a random sample can be placed in the correct country. When a complete disk is removed from the training dataset, its rings (samples) are correctly attributed to the country with an accuracy ranging from 43% to 100%. Relative abundances of ions appear to contribute more to differentiation compared to frequency differences. Conclusions: DART TOFMS shows potential for geographical provenancing but is still experimental for individual distinction; more research is needed to make this an established method. Sampling campaigns should focus on sampling tree cores from pith-to-bark, paving the way towards a chemical fingerprint database for species provenance.

YIV-906 (PHY906), a four-herb Chinese medicine formulation, is inspired by an 1800 year-old Chinese formulation called Huang Qin Tang which is traditionally used to treat gastrointestinal (GI) symptoms. In animal studies, it could enhance anti-tumor activity of different classes of anticancer agents and promote faster recovery of the damaged intestines following irinotecan or radiation treatment. Several clinical studies have shown that YIV-906 had the potential to increase the therapeutic index of cancer treatments (chemotherapy, radiation) by prolonging life and improving patient quality of life. Results of animal studies demonstrated five clinical batches of YIV-906 had very similar in vivo activities (protection of body weight loss induced by CPT11 and enhancement of anti-tumor activity of CPT11) while four batches of commercial–made Huang Qin Tang, HQT had no or lower in vivo activities. Two quality control platforms were used to correlate the biological activity between YIV906 and HQT. Chemical profiles (using analysis of 77 peaks intensities) obtained from LC-MS could not be used to differentiate YIV-906 from commercial Huang Qin Tang. A mechanism based quality control (MBQC) platform, comprising 18 luciferase reporter cell lines and two enzymatic assays based on the mechanism action of YIV-906, could be used to differentiate YIV-906 from commercial Huang Qin Tang. Results of MBQC could be matched to their in vivo activities on irinotecan. In conclusion, the quality control of an herbal product should be dependent on its pharmacological usage. For its specific usage appropriate biological assays based on its mechanism action should be developed for QC. Chemical fingerprints comparison approach has limitations unless irrelevant chemicals have been filtered out. Additionally, using a similarity index is only useful when relevant information is used. A MBQC platform should also be applied on other herbal products.