Convergent technologies to tackle challenges of modern food authentication.

The authentication process involves all the supply chain stakeholders, and it is also adopted to verify food quality and safety. Food authentication tools are an essential part of traceability systems as they provide information on the credibility of origin, species/variety identity, geographical provenance, production entity. Moreover, these systems are useful to evaluate the effect of transformation processes, conservation strategies and the reliability of packaging and distribution flows on food quality and safety. In this manuscript, we identified the innovative characteristics of food authentication systems to respond to market challenges, such as the simplification, the high sensitivity, and the non-destructive ability during authentication procedures. We also discussed the potential of the current identification systems based on molecular markers (chemical, biochemical, genetic) and the effectiveness of new technologies with reference to the miniaturized systems offered by nanotechnologies, and computer vision systems linked to artificial intelligence processes. This overview emphasizes the importance of convergent technologies in food authentication, to support molecular markers with the technological innovation offered by emerging technologies derived from biotechnologies and informatics. The potential of these strategies was evaluated on real examples of high-value food products. Technological innovation can therefore strengthen the system of molecular markers to meet the current market needs; however, food production processes are in profound evolution. The food 3D-printing and the introduction of new raw materials open new challenges for food authentication and this will require both an update of the current regulatory framework, as well as the development and adoption of new analytical systems.

Sugarcane (Saccharum officinarum L.) induces psychostimulant, anxiolytic-like effects and improvement of motor performance in rats.

ETHNOPHARMACOLOGICAL RELEVANCE: Sugarcane (Saccharum officinarum L.) is reported by traditional medicine as tonic, stimulating and beneficial in increasing resistance to fatigue. Previous preclinical studies in rats using aqueous extract of sugarcane leaves (AE) revealed pharmacological effects on the central nervous and cardiovascular systems involving the participation of dopaminergic pathways. This neurotransmission system is also related to motor, emotional and cognitive activities, which could, in part, justify the ethnopharmacological information. AIM OF STUDY: The present study aimed to investigate the motor, emotional and cognitive activities of rats submitted to AE treatment using behavioral tests in order to correlate the pharmacological effects with the therapeutic benefits postulated by traditional medicine. Additionally, the chemical profile of AE was evaluated by HPLC-UV/Vis, and the presence of shikimic acid, vitexin, and ferulic acid, as possible chemical markers, was investigated through comparisons of chemical parameters with the authentic patterns, and a UV-Vis scan of known spectra. MATERIAL AND METHODS: Rats received water (1.5 mL/kg, p.o.) and AE (0.5, 10 and 500 mg/kg, p.o.) in the absence and presence of haloperidol (0.5 mg/kg, i.p.), 90 min before open field; rotarod; elevated plus maze and inhibitory avoidance tests for investigation of motor; emotional and cognitive responses. As a positive control was used apomorphine (0.25 mg/kg, s.c.). The chemical profile of AE was evaluated by HPLC-UV/Vis and the presence of shikimic acid, vitexin and ferulic acid, as possible chemical markers, was investigated through comparisons with the retention times, an increase of the integral of the peak area determined by co-injection of AE with the authentic patterns, and a UV-Vis scan of known spectra. RESULTS: In open field, it revealed that AE increased locomotion; reduced rearing but did not change freezing and grooming. Besides, AE increased motor performance in rotarod and reduced anxiety in elevated plus maze. A relation dose-response was observed in these tests where the lowest dose of AE was more effective in developing pharmacological responses. Previous administration of haloperidol inhibited the responses of AE. Inhibitory avoidance test revealed that AE did not modify fast-learning and associative memory. CONCLUSIONS: Sugarcane induced psychostimulant, anxiolytic-like effects, and improvement of motor performance in rats, with the involvement of dopaminergic pathways. The present study points to AE as a potential adaptogen but, in addition to behavioral assessments, metabolic and molecular aspects, that involve the participation of a variety of regulatory systems, will be investigated in futures studies. Phytochemical analyses showed that AE is a complex matrix and revealed shikimic acid, vitexin, and ferulic acid as potential chemical markers.

(-)-Gallocatechin Gallate: A Novel Chemical Marker to Distinguish Triadica cochinchinensis Honey.

Triadica cochinchinensis honey (TCH) is collected from the nectar of the medicinal plant T. cochinchinensis and is considered the most important honey variety in southern China. TCH has significant potential medicinal properties and commercial value. However, reliable markers for application in the authentication of TCH have not yet been established. Herein, a comprehensive characterization of the botanical origin and composition of TCH was conducted by determining the palynological characteristics and basic physicochemical parameters. Liquid chromatography tandem-mass spectrometry (LC-MS/MS) was used to investigate the flavonoid profile composition of TCH, T. cochinchinensis nectar (TCN) and 11 other common varieties of Chinese commercial honey. (-)-Gallocatechin gallate (GCG) was identified as a reliable flavonoid marker for TCH, which was uniquely shared with TCN but absent in the other 11 honey types. Furthermore, the authentication method was validated, and an accurate quantification of GCG in TCH and TCN was conducted. Overall, GCG can be applied as a characteristic marker to identify the botanical origin of TCH.

Characterisation and critical processes identification for production of herbal preparations using 1H-NMR and chemometrics: A case study of Trichosanthis Pericarpium injection.

INTRODUCTION: Herbal preparations are extensively utilised for the treatment of diseases in Asian countries. However, the variations in origin, climate, and production processes can lead to inconsistencies in the quality of herbal preparations. Existing quality control methods only target a few components in the finished product but ignore the control in the pharmaceutical process. Therefore, this study intends to develop a comprehensive component analysis method for intermediates in the pharmaceutical process to reveal the change patterns of substances and deepen the process understanding. OBJECTIVE: This study aims to develop a rapid and comprehensive process characterisation and critical process identification method for herbal preparations. METHODS: Six batches of Trichosanthis Pericarpium injection (TPI) intermediates were collected from the production process. Proton nuclear magnetic resonance (1H-NMR) spectra were acquired for qualitative and quantitative analysis of the se intermediates. Subsequently, chemometrics were used to identify critical processes and potential chemical markers. RESULTS: A total of 39 components in intermediates were identified, and the transfer of 25 components during the production process was investigated. Column chromatography was determined as the critical process. Nine components were identified as chemical markers. CONCLUSION: The application of 1H-NMR facilitated a comprehensive reflection of the chemical composition information of process intermediates, enabling investigations into the transfer of multi-component substances and accurate identification of critical processes and chemical markers.

Analytical insights for ensuring authenticity of Greek agriculture products: Unveiling chemical marker applications.

Food authentication, including the differentiation of geographical or botanical origin, the method of production i.e. organic vs. conventional farming as well as the detection of food fraud/adulteration, has been a rapidly growing field over the past two decades due to increasing public awareness regarding food quality and safety, nutrition, and health. Concerned parties include consumers, producers, and legislators. Thus, the development of rapid, accurate, sensitive, and reproducible analytical methods to guarantee the authenticity of foods is of primary interest to scientists and technologists. The aim of the present article is to summarize research work carried out on the authentication of Greek agricultural products using spectroscopic (NIR, FTIR, UV-Vis, Raman and fluorescence spectroscopy, NMR, IRMS, ICP-OES, ICP-MS) and chromatographic (GC, GC/MS, HPLC, HPLC/MS, etc.) methods of analysis in combination with chemometrics highlighting the chemical markers that enable product authentication. The review identified a large number of chemical markers including volatiles, phenolic substances, natural pigments, elements, isotopes, etc. which can be used for (i) the differentiation of botanical/geographical origin; conventional from organic farming; production procedure and vintage year, etc. and (ii) detection of adulteration of high quality plant and animal origin foods with lower value substitutes. Finally, the constant development of reliable analytical techniques in combination with law enforcement authorities will ensure authentic foods in terms of quality and safety for consumers.

Exploring stingless bee honey from selected regions of Peninsular Malaysia through gas chromatography-mass spectrometry-based untargeted metabolomics.

Volatile organic compounds in honey are known for their considerable impact on the organoleptic properties of honey, such as aroma, flavor, taste, and texture. The type and composition of volatile organic compounds are influenced by entomological, geographical, and botanical origins; thus, these compounds have the potential to be chemical markers. Sixty-two volatile compounds were identified using gas chromatography-mass spectrometry from 30 Heterotrigona itama (H. itama) honey samples from 3 different geographical origins. Hydrocarbons and benzene derivatives were the dominant classes of volatile organic compounds in the samples. Both clustering and discriminant analyses demonstrated a clear separation between samples from distant origins (Kedah and Perak), and the volcano plot supported it. The reliability and predictability of the partial least squares-discriminant analysis model from the discriminant analysis were validated using cross-validation (R2 : 0.93; Q2 : 0.83; accuracy: 0.97) and the permutation test (p < 0.001), and the output depicted that the model is legitimate. In combination with the variable importance of projection (VIP > 1.0) and the Kruskal-Wallis test (p < 0.01), 19 volatile organic compounds (encompassed aldehydes, benzene derivatives, esters, hydrocarbons, and terpenoids) were sorted and named potent chemical markers in classifying honey samples from three geographical origins. In brief, this study illustrated that volatile organic compounds of stingless honey originated from the same bee species, but different geographical origins could be applied as chemical markers.

NMR and multivariate methods: Identification of chemical markers in extracts of pedra-ume-caá and their antiglycation, antioxidant, and enzymatic inhibition activities.

INTRODUCTION: In Brazil, the plant group popularly known as "pedra-ume-caá" is used in folk medicine for the treatment of diabetes, and its raw material is commonly sold. OBJECTIVE: The aim of the study was to apply a method for chemical identification of extracts of dry pedra-ume-caá leaves using HPLC-high-resolution mass spectrometry (HRMS) and NMR and develop a multivariate model with NMR data to authenticate commercial samples. In addition, to evaluate the biological activities of the extracts. MATERIALS AND METHODS: Dry extracts of Myrcia multiflora, Myrcia amazonica, Myrcia guianensis, Myrcia sylvatica, Eugenia punicifolia leaves, and 15 commercial samples (sold in Manaus and Belém, Brazil) were prepared by infusion. All the extracts were analysed using HPLC-high-resolution mass spectrometry (HRMS), NMR, principal component analysis (PCA), and hierarchical cluster analysis (HCA). The antidiabetic effect of extracts was evaluated according to enzymatic inhibition. Their content of total phenols, cell viability, and antioxidant and antiglycation activities were also determined. RESULTS: HPLC-HRMS and NMR analysis of these extracts permitted the identification of 17 compounds. 1H NMR data combined with multivariate analyses allowed us to conclude that catechin, myricitrin, quercitrin, and gallic and quinic acids are the main chemical markers of pedra-ume-caá species. These markers were identified in 15 commercial samples of pedra-ume-caá. Additionally, only the extracts of M. multiflora and E. punicifolia inhibited α-glucosidase. All the extracts inhibited the formation of advanced glycation end products (AGEs) and showed free-radical-scavenging activity. These extracts did not present cytotoxicity. CONCLUSION: This study revealed the chemical markers of matrices, and it was possible to differentiate the materials marketed as pedra-ume-caá. Moreover, this study corroborates the potential of these species for treating diabetes.

Authenticating the geographic origins of Atractylodes lancea rhizome chemotypes in China through metabolite marker identification.

Introduction: Atractylodes lancea is widely distributed in East Asia, ranging from Amur to south-central China. The rhizome of A. lancea is commonly used in traditional Chinese medicine, however, the quality of products varies across different regions with different geochemical characteristics. Method: This study aimed to identify the chemotypes of A. lancea from different areas and screen for chemical markers by quantifying volatile organic compounds (VOCs) using a targeted metabolomics approach based on GC-MS/MS. Results: The A. lancea distributed in Hubei, Anhui, Shaanxi, and a region west of Henan province was classified as the Hubei Chemotype (HBA). HBA is characterized by high content of ß-eudesmol and hinesol with lower levels of atractylodin and atractylon. In contrast, the Maoshan Chemotype (MA) from Jiangsu, Shandong, Shanxi, Hebei, Inner Mongolia, and other northern regions, exhibited high levels of atractylodin and atractylon. A total of 15 categories of VOCs metabolites were detected and identified, revealing significant differences in the profiles of terpenoid, heterocyclic compound, ester, and ketone among different areas. Multivariate statistics indicated that 6 compounds and 455 metabolites could serve as candidate markers for differentiating A. lancea obtained from the southern, northern, and Maoshan areas. Discussion: This comprehensive analysis provides a chemical fingerprint of selected A. lancea. Our results highlight the potential of metabolite profiling combined with chemometrics for authenticating the geographical origin of A. lancea.

Intra- and Interspecies Differences of Two Cecropia Species from Tabasco, Mexico, Determined through the Metabolic Analysis and 1H-NMR-Based Fingerprinting of Hydroalcoholic Extracts.

The genus Cecropia is used in the traditional medicine of Tabasco, Mexico, in diabetes and hypertension treatments, mainly without distinction of the species. This contribution aimed to carry out the metabolic analysis and Proton Nuclear Magnetic Resonance (1H-NMR) spectroscopy-based fingerprinting of the hydroalcoholic leaf extracts of Cecropia peltata (Cp) and Cecropia obtusifolia (Co) collected in five sub-regions of the State of Tabasco (Cp1, "Centro"; Cp2, "Chontalpa"; Cp3, "Pantanos"; Cp4, "Ríos" and Co5, "Sierra"). Firstly, the extracts were evaluated for their Total Phenol Content (TPC) and Total Flavonoid Content (TFC) by spectrophotometric methods. In addition, metabolic analysis was performed using High-Performance Liquid Chromatography with Diode-Array Detection HPLC-DAD, which allowed the quantification of the chemical markers: chlorogenic acid, isoorientin, and orientin, as well as a vitexin analog. Finally, metabolomic analysis was carried out based on the 1H-NMR spectra. The Cp4 extract (C. peltata from the "Ríos" sub-region) presented the highest values of TPC (155 ± 9.1 mg GAE/g E) and TFC (724 ± 22.2 mg RE/g E). The metabolic analysis was similar among the five samples; the highest concentrations of the four chemical markers were found in Cp3 (C. peltata from the "Pantanos" sub-region) for chlorogenic acid (39.8 ± 2.3 mg/g) and isoorientin (51.5 ± 2.9 mg/g), in Cp4 for orientin (49.9 ± 0.6 mg/g), and in Cp2 (C. peltata from the "Chontalpa" sub-region) for the vitexin analog (6.2 ± 0.2 mg/g). The metabolic analysis and the 1H-NMR fingerprint analysis showed intraspecies differences among the C. peltata samples and interspecies between C. peltata and C. obtusifolia, which were attributed to variations in the metabolite groups as well as in the proportion of sugars such as glucose and xylose.

Quantitative Chemical Composition, Anti-Oxidant Activity, and Inhibition of TNF Release by THP-1 Cells Induced by Extracts of Echinodorus macrophyllus and Echinodorus grandiflorus.

This study investigated the similarities between Echinodorus macrophyllus and Echinodorus grandiflorus, plant species that are traditionally used in Brazil to treat rheumatism and arthritis, whose anti-inflammatory effects are supported by scientific evidence. The contents of cis- and trans-aconitic acid, homoorientin, chicoric acid, swertisin, caffeoyl-feruloyl-tartaric acid, and di-feruloyl-tartaric acid were quantified by UPLC-DAD in various hydroethanolic extracts from the leaves, whereas their anti-oxidant activity and their effect on TNF release by LPS-stimulated THP-1 cells were assessed to evaluate potential anti-inflammatory effects. The 50% and 70% ethanol extracts showed higher concentrations of the analyzed markers in two commercial samples and a cultivated specimen of E. macrophyllus, as well as in a commercial lot of E. grandiflorus. However, distinguishing between the species based on marker concentrations was not feasible. The 50% and 70% ethanol extracts also exhibited higher biological activity, yet they did not allow differentiation between the species, indicating similar chemical composition and biological effects. Principal component analysis highlighted comparable chemical composition and biological activity among the commercial samples of E. macrophyllus, while successfully distinguishing the cultivated specimen from the commercial lots. In summary, no differences were observed between the two species in terms of the evaluated chemical markers and biological activities.

Multivariate analysis of original identification and chemical markers exploration of Chinese ginger.

Ginger (Zingiber officinale) is one of the most widely consumed dietary supplements. However, the content of active ingredients varied greatly from place to place. In this study, we first identified and compared the compositions of ginger samples from six different origins. Then, we evaluated the anti-inflammatory activity of different samples in LPS-stimulated RAW264.7 cells. The results indicated that highly variable in chemical composition and activity for ginger from different origin. Further, correlation analysis showed that isoborneol, terpineol, α-curcumene, germacrene D, α-elemol and 8-shogaol exhibited a strong correlation with inflammatory factors, which could be used as potential chemical markers to evaluate quality and distinguish source of ginger. Finally, comprehensive evaluation found that the ginger from Sichuan exerts stronger anti-inflammatory properties. This study will help to select ginger varieties with excellent characteristics, provide theoretical basis for the development and utilization of ginger. Supplementary Information: The online version contains supplementary material available at 10.1007/s10068-022-01229-2.

Chemometric-guided chemical marker selection: A case study of the heat-clearing herb Scrophularia ningpoensis.

The selection of medicinal plants' chemical markers focuses on bioactivity as the primary goal, followed by the nature of secondary metabolites, their stability, and availability. However, herbal medicines are valued for their complex and holistic pharmacological effects. A correct chemical marker can be carefully selected by a systematic clarification of their chemical-biological relationships. In the current study, the multi-informative molecular networking (MIMN) approach was employed to construct the anti-inflammatory metabolomic pattern of a heat-clearing herb, Scrophularia ningpoensis Hemsl. (S. ningpoensis). The MIMN molecular families characterized by cinnamic acid glycosides showed a higher bioactivity score compared with the other two major chemical classes (iridoid glycosides and iridoid-cinnamic acid glycosides). The Global Natural Product Social Molecular Networking (GNPS) and Reaxys database were used to assist in the putative annotation of eighteen metabolites from the bioactive and non-bioactive molecular families. The anti-inflammatory validation step was based on the detection of reactive oxygen species (ROS) generation by activated human neutrophils. All compounds from the bioactive MIMN molecular families dose-dependently inhibited the total ROS generation promoted by fMLF (IC50: 0.04-0.42 µM), while the compounds from non-bioactive MIMN clusters did not show any significant anti-inflammatory effect. The ROS-dependent anti-inflammatory activity of these cinnamic acid glycosides was attributed to their oxygen radical scavenging ability. The most abundant cinnamic acid glycoside, angoroside C (IC50: 0.34 µM) was suggested to be selected as a chemical marker for S. ningpoensis. In this study, the MIMN platform was applied to assist in the chemical marker selection of S. ningpoensis. The correct selection of markers will aid in the compilation and revision of herbal monographs and pharmacopeias resulting in the precise analysis and classification of medicinal plants on a scientific basis.

Volatile markers as a reliable alternative for the correct classification of citrus monofloral honey.

The pollen analysis to classify monofloral honey is an unresolved challenge specially when the pollen is under-represented as the case of citrus honey. Thus, this study assesses the validity of the volatile fraction to differentiate types of honey, with special attention to markers compounds of citrus honey that could permit their distinction. Unsupervised analysis (PCA and HCA) showed that the volatile fraction of honey containing Citrus sp. pollen, undoubtedly differentiates it from other types of honey. An OPLS model focused on citrus honey selected 5 volatile compounds (of the 123 found in all samples by GC-MS) as significant predictors of the currently used value of methyl anthranilate obtained by HPLC. The joint detection of 4 lilac-aldehydes and the volatile methyl-anthranilate has the advantage of providing more precise information. Therefore, it could be proposed as a consistent marker to ensure the correct classification of citrus honey, fostering its labelling reliability.

Dissecting chemical markers for controlling "Paozhi" method of traditional Chinese medicine with untargeted metabolomics: Vinegar-baked Euphorbia kansui as a case study.

The processing of Traditional Chinese Medicine requires the appropriate parameters, while the specific chemical markers are still absent to obtain the optimized processing. In this study, we used vinegar-baked Euphorbia kansui as a case to dissect the chemical markers for the baking process using untargeted metabolomics. The robust chemical markers were selected based on the three rules, correlation, significant difference, and controllability. All the differential features were categorized based on their mass defects. After the differential analysis, 310 differential compounds were screened out and could be mainly divided into six categories: diacylglycerols and triacylglycerols demonstrated increasing trends with the baking time in the discriminant model, while ingenane-type diterpenes, jatrophane-type diterpenes, fatty acid esters, and fatty acids had decreasing trends. It was unexpected to find that the diterpenes did not correlate with the baking time. Only very few compounds meet the three rules. They were validated with a high-performance liquid chromatography method. Finally, only 13-Hydroxy-9,11-octadecadienoic acid and its isomer 9-Hydroxy-10,12-octadecadienoic acid could be used further to differentiate the commercial vinegar-baked Euphorbia kansui. It would be of interest to evaluate whether these two compounds could be utilized as markers to control more processing methods in future studies.

Study on the quality difference of Cyperus rotundus before and after vinegar processing based on ultra-high-performance liquid chromatography-quadrupole-time of flight-mass spectrometry and molecular network combined with color parameters.

Cyperus rotundus is the dry rhizome of the Cyperaceae plant Cyperus. Although there are two types of processed products in clinics, their quality differences are not clear, and the identification methods are more complex. In this study, the chemical composition of different processed products of Cyperus rotundus was characterized using ultra-high-performance liquid chromatography-quadrupole-time of flight-mass spectrometry and molecular network analysis, to identify the potential chemical markers and to establish a quick and simple color-based discrimination method. Among the 65 compounds analyzed, 12 showed significant differences. Observing the color, the surface brightness (L*) of Cyperus rotundus decreased after vinegar processing, while red (a*) and yellow (b*) values increased. These color values correlated significantly with chemical compositions. Finally, a color discriminant function was established and verified for raw Cyperus rotundus and vinegar-processing Cyperus rotundus. Based on this study, Cyperus rotundus' quality can be effectively controlled and provides a method for the comprehensive characterization of chemical components and chemical markers of other traditional Chinese medicine and processed products, as well as new ideas and methods in identification and quality evaluation.

1H HR-MAS NMR chemical profile and chemometric analysis as a tool for quality control of different cultivars of green tea (Camellia sinensis).

Green tea is a product obtained from the processing of fresh leaves of Camellia sinensis (L.) O. Kuntze species. In this study, the influence of climatic parameters on the chemical composition of green tea cultivars ('Yabukita' and 'Yutakamidori') over the harvest was evaluated using HR-MAS NMR. 'Yabukita' showed higher concentrations of epicatechin while higher amounts of theanine and caffeine were found in 'Yutakamidori'. The decline of theanine was associated with high average maximum temperature and solar radiation index, this latter also seemed to be responsible for relevant changes in epicatechin concentrations. It was not possible to associate any trend between climatic parameters and caffeine concentration. Fluctuations in linolenic acid concentration were monitored during the harvest period and were associated with the plant's defense mechanism. Monitoring of green tea over seasons and correlating the fluctuations of compounds to climatic parameters might become an efficient strategy for establishing quality standards for green teas.

Volatilome evolution during storage and in vitro starch digestibility of high-power ultrasonication pretreated wholegrain Oryza sativa L.

The potential of high-power ultrasonication (HPU) to enhance the physicochemical stability of bran-containing cereal products has been demonstrated, but the information concerning how the wholegrain volatilome and key quality-related chemical reactions evolve responding to HPU remains scarcely reported. The objective of this work was to examine the headspace volatile fingerprinting features of sonicated wholegrain brown rice (WBR; 400 W, 28 kHz, 30 min) following an accelerated storage testing (37 °C, 20 days), and simultaneously to identify the key chemical reactions induced by ultrasonication. A total of 70 aroma compounds were identified by the untargeted headspace GC-MS, including 9 alkanes, 6 alkenes, 15 aldehydes, 6 furans, 12 ketones, 9 alcohols and 13 miscellaneous compounds. Multivariate statistical analysis demonstrated that HPU pretreatments before a storage process significantly influenced the volatilome evolution, as revealed by a clear classification between sonicated and unsonicated grains. Supervised orthogonal partial least squares discriminant analysis identified the volatiles including acetic acid, pentanoic acid, hexanal, ethyl hexanoate and 2-pentyl-furan as HPU-related markers, inferring that HPU mainly modified the chemical reactions involving lipid decomposition, free fatty acids oxidation and esterification. This was further confirmed by targeted monitoring of lipid peroxidation products, with 13.22-14.84 % of MDA contents reduced (p < 0.05) in sonicated samples after storage. Besides, the ultrasonic effects resulted in a slight improvement of in vitro starch digestibility of WBR samples depending on the rice ecotype. This investigation demonstrated the potential of HPU pretreatments for prolonging the oxidative stability of WBR grains, without significantly compromising digestion properties.

Exploration of Habitat-Related Chemical Markers for Stephania tetrandra Applying Multiple Chromatographic and Chemometric Analysis.

Geo-authentic herbs refer to medicinal materials produced in a specific region with superior quality. Stephania tetrandra S. Moore (S. tetrandra) is cultivated in many provinces of China, including Anhui, Zhejiang, Fujian, Jiangxi, Hunan, Guangxi, Guangdong, Hainan, and Taiwan, among which Jiangxi is the geo-authentic origin. To explore habitat-related chemical markers of herbal medicine, an integrated chromatographic technique including gas chromatography-mass spectrometry (GC-MS), ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF-MS/MS) and ultra-high-performance liquid chromatography-mass spectrometry (UHPLC-MS/MS) combined with chemometric analysis was established. The established methods manifested that they were clearly divided into two groups according to non-authentic origins and geo-authentic origins, suggesting that the metabolites were closely related to their producing areas. A total of 70 volatile compounds and 50 non-volatile compounds were identified in S. tetrandra. Meanwhile, tetrandrine, fangchinoline, isocorydine, magnocurarine, magnoflorine, boldine, and higenamine as chemical markers were accurately quantified and suggested importance in grouping non-authentic origins and geo-authentic origins samples. The discriminatory analysis also indicated well prediction performance with an accuracy of 80%. The results showed that the multiple chromatographic and chemometric analysis technique could be used as an effective approach for discovering the chemical markers of herbal medicine to fulfill the evaluation of overall chemical consistency among samples from different producing areas.

Chemical Characterization and Nutritional Markers of South African Moringa oleifera Seed Oils.

Moringa oleifera Lam (syn. M. ptreygosperma Gaertn.) leaves are globally acclaimed for their nutritional content and mitigation of malnutrition. In most impoverished rural communities including Limpopo, Mpumalanga and KwaZulu Natal of South Africa, powdered leaves of Moringa oleifera are applied as a nutritional supplement for readily available food such as porridge for malnourished children and even breast-feeding mothers. Widely practiced and admired is also the use of the plant seed in the do-it-yourself purification of water by rural South Africans. This study aimed at identifying the chemical and nutritional marker compounds present in South African Moringa oleifera seed oils using high resolution 1-2-dimension gas chromatography in order to give scientific validation to its uses in cosmetics and particularly in culinary practices. Results obtained from two-dimension tandem mass spectrometry chemical signature revealed over 250 compounds, five times more than those reported from one-dimension gas chromatography. Whereas previous reports from gas chromatography-mass spectrometry analysis reported oleic acid (70-78%) as the major compound from oil samples from other countries, M. oleifera seed oil from South Africa is marked by cis-13-octadeaconic acid with 78.62% and 41.9% as the predominant monounsaturated fatty acid in the hexane and dichloromethane extracts respectively. This was followed by cis-vaccenic acid, an isomer of oleic acid at 51% in the acetone extract, 9-octadecanoic acid-(z)-methyl ester at 39.18%, 21.34% and 10.06% in dichloromethane, hexane and acetone extracts respectively. However, a principal component analysis with R2 = 0.98 of the two-dimension tandem mass spectrometry cum chemometric analysis indicated n-hexadecanoic acid, oleic acid, 9-octadecanoic acid-(z)-methyl ester and cis-vaccenic acid with a probability of 0.96, 0.88, 0.80 and 0.79 respectively as the marker compounds that should be used for the quality control of moringa seed oils from South Africa. This study demonstrates that South African Moringa oleifera oils contain C-18 monounsaturated fatty acids similar to oils from Egypt (76.2%), Thailand (71.6%) and Pakistan (78.5%) just to mention but a few. These fatty acids are sunflower and olive oil type-compounds and therefore place moringa seed oil for consideration as a cooking oil amongst its other uses.

Based on UPLC/MS/MS and Bioinformatics Analysis to Explore the Difference Substances and Mechanism of Curcumae Radix (Curcuma wenyujin) in Dysmenorrhea.

BACKGROUND: Curcumae Radix (CW) is traditionally used to treat dysmenorrhea caused by uterine spasm. However, the changes of its composition and anti-uterine spasms during vinegar processing and the mechanism in treating dysmenorrhea are not clear. OBJECTIVE: To elucidate the changes of anti-uterine spasm and its substance basis, and the mechanism of treating dysmenorrhea before and after vinegar processing. METHODS: The uterine spasm contraction model was established, and the uterine activity and its inhibition rate were calculated to evaluate the differences. The main chemical constituents of CW were quickly analyzed by UPLC-Q-TOF-MS/MS technology, and the differences between them were explored by multivariate statistical analysis. Then, the regulatory network of "active ingredients-core targets-signal pathways" related to dysmenorrhea was constructed by using network pharmacology, and the combination between differential active components and targets was verified by molecular docking. RESULTS: CW extract relaxed the isolated uterine by reducing the contractile tension, amplitude, and frequency. Compared with CW, the inhibitory effect of vinegar products was stronger, and the inhibition rate was 70.08 %. 39 compounds were identified from CW and 13 differential components were screened out (p<0.05). Network pharmacology screened 11 active components and 32 potential targets, involving 10 key pathways related to dysmenorrhea. The results of molecular docking showed that these differentially active components had good binding activity to target. CONCLUSION: It was preliminarily revealed that CW could treat dysmenorrhea mainly through the regulation of inflammatory reaction, relaxing smooth muscle and endocrine by curcumenone, 13-hydroxygermacrone, (+)-cuparene, caryophyllene oxide, zederone, and isocurcumenol.