[Evaluation of efficacy of Dihuang Baoyuan Granules for diabetes mellitus and composition and in vivo distribution analysis based on UHPLC-LTQ-Orbitrap MS].

Dihuang Baoyuan Granules is a prescription endorsed by HU Tianbao, a renowned and elderly Chinese medicine practitioner from Beijing, and has demonstrated definite clinical efficacy. The composition of this prescription is intricate as it includes 7 distinct herbal medicines. This study aims to analyze the chemical composition of Dihuang Baoyuan Granules, evaluate its efficacy in the treatment of diabetes and analyze the distribution of the drug components in the plasma, liver, and kidney after administration. The findings will serve as a reference for future research on pharmacodynamic substances of this prescription. UHPLC-LTQ-Orbitrap MS was employed to analyze the main chemical components of Dihuang Baoyuan Granules. A Waters ACQUITY Premier HSS T3 column(2.1 mm×100 mm, 1.8 µm) was used for chromatographic separation with 0.1% formic acid(A)-acetonitrile(B) as the mobile phases in a gradient elution at a flow rate of 0.3 mL·min~(-1). Electrospray ionization(ESI) source was used to acquire data in positive and negative ion modes. Furthermore, a rat model of diabetes mellitus was established by feeding with a high-sugar high-fat diet, and injection with streptozocin at a dose of 35 mg·kg~(-1), and the modeled rats were then administrated with Dihuang Baoyuan Granules. The fasting blood glucose, hemoglobin A1c, and other relevant indicators were measured, and the substances present in the plasma, liver, and kidney were identified. By reference to quasi-molecular ions, MS/MS fragment ions, MS spectra of reference substances, and compound information in available reports, 191 components were identified in Dihuang Baoyuan Granules, including 29 alkaloids, 24 flavonoids, 22 organic acids, 16 amino acids, 12 terpenes, 11 steroid saponins, 9 sugars, 8 phenylethanoid glycosides, 8 nucleosides, 2 phenylpropanoids, and 49 others compounds. Eighty-three chemical components were identified in rat plasma, 109 in the liver, and 98 in the kidney. Component identification and characterization of Dihuang Baoyuan Granules in vitro and in vivo provide efficacy information and guidance for the basic research on the pharmacodynamic substances and further clinical application of this prescription.

A method for accurate identification of Uyghur medicinal components based on Raman spectroscopy and multi-label deep learning.

Uyghur medicine is one of the four major ethnic medicines in China and is a component of traditional Chinese medicine. The intrinsic quality of Uyghur medicinal materials will directly affect the clinical efficacy of Uyghur medicinal preparations. However, in recent years, problems such as adulteration of Uyghur medicinal materials and foreign bodies with the same name still exist, so it is necessary to strengthen the quality control of Uyghur medicines to guarantee Uyghur medicinal efficacy. Identifying the components of Uyghur medicines can clarify the types of medicinal materials used, is a crucial step to realizing the quality control of Uyghur medicines, and is also an important step in screening the effective components of Uyghur medicines. Currently, the method of identifying the components of Uyghur medicines relies on manual detection, which has the problems of high toxicity of the unfolding agent, poor stability, high cost, low efficiency, etc. Therefore, this paper proposes a method based on Raman spectroscopy and multi-label deep learning model to construct a model Mix2Com for accurate identification of Uyghur medicine components. The experiments use computer-simulated mixtures as the dataset, introduce the Long Short-Term Memory Model (LSTM) and Attention mechanism to encode the Raman spectral data, use multiple parallel networks for decoding, and ultimately realize the macro parallel prediction of medicine components. The results show that the model is trained to achieve 90.76% accuracy, 99.41% precision, 95.42% recall value and 97.37% F1 score. Compared to the traditional XGBoost model, the method proposed in the experiment improves the accuracy by 49% and the recall value by 18%; compared with the DeepRaman model, the accuracy is improved by 9% and the recall value is improved by 14%. The method proposed in this paper provides a new solution for the accurate identification of Uyghur medicinal components. It helps to improve the quality standard of Uyghur medicinal materials, advance the research on screening of effective chemical components of Uyghur medicines and their action mechanisms, and then promote the modernization and development of Uyghur medicine.

Analysis of the experimental absorption spectrum of the rabbit lung and identification of its components.

The broadband absorption coefficient spectrum of the rabbit lung presents some particular characteristics that allow the identification of the chromophores in this tissue. By performing a weighted combination of the absorption spectra of water, hemoglobin, DNA, proteins and the pigments melanin and lipofuscin, it was possible to obtain a good match to the experimental absorption spectrum of the lung. Such reconstruction provided reasonable information about the contents of the tissue components in the lung tissue, and allowed to identify a similar accumulation of melanin and lipofuscin.

Optimized reconstruction of the absorption spectra of kidney tissues from the spectra of tissue components using the least squares method.

With the objective of developing new methods to acquire diagnostic information, the reconstruction of the broadband absorption coefficient spectra (µa [λ]) of healthy and chromophobe renal cell carcinoma kidney tissues was performed. By performing a weighted sum of the absorption spectra of proteins, DNA, oxygenated, and deoxygenated hemoglobin, lipids, water, melanin, and lipofuscin, it was possible to obtain a good match of the experimental µa (λ) of both kidney conditions. The weights used in those reconstructions were estimated using the least squares method, and assuming a total water content of 77% in both kidney tissues, it was possible to calculate the concentrations of the other tissue components. It has been shown that with the development of cancer, the concentrations of proteins, DNA, oxygenated hemoglobin, lipids, and lipofuscin increase, and the concentration of melanin decreases. Future studies based on minimally invasive spectral measurements will allow cancer diagnosis using the proposed approach.

Systematic characterization of the chemical constituents in vitro and in vivo of Qianghuo by UPLC-Q-TOF-MS/MS.

The Chinese herb Qianghuo is an antiphlogistic herb with many effects and complex components. In this study, the chemical composition of Qianghuo and its components in rat plasma after oral administration were investigated using ultra-high-performance liquid chromatography coupled with quadrupole-time-of-flight tandem mass spectrometry (UPLC-Q-TOF-MS/MS). The extracts, blank plasma, and plasma containing the drug were analyzed by mass spectrometry, and data collected in both positive and negative ion modes were analyzed using Masslynx software, and the structures were confirmed by combining the compound fragment ions and mass spectrometry cleavage pathways. A total of 62 in vitro chemical components were identified, including 27 coumarins, 18 organic acids, 5 amino acids, 5 glycosides, 2 flavonoids, 4 nucleotides, and 1 ester, which were summarized from the obtained compounds in terms of their possible cleavage patterns. Among the identified 31 compounds in rat plasma, 21 were prototypes, mostly coumarins, organic acids, and flavonoids, and 10 were metabolites, which were mainly generated via hydroxylation and methylation pathways. Based on these, this study provides a theoretical foundation for quality control and basic research on Qianghuo medicinal substances.

Proteomics and network pharmacology of Ganshu Nuodan capsules in the prevention of alcoholic liver disease.

Introduction: Ganshu Nuodan is a liver-protecting dietary supplement composed of Ganoderma lucidum (G. lucidum) spore powder, Pueraria montana (Lour.) Merr. (P. montana), Salvia miltiorrhiza Bunge (S. miltiorrhiza) and Astragalus membranaceus (Fisch.) Bunge. (A. membranaceus). However, its pharmacodynamic material basis and mechanism of action remain unknown. Methods: A mouse model of acute alcohol liver disease (ALD) induced by intragastric administration of 50% alcohol was used to evaluate the hepatoprotective effect of Ganshu Nuodan. The chemical constituents of Ganshu Nuodan were comprehensively identified by UPLC-QTOF/MS, and then its pharmacodynamic material basis and potential mechanism of action were explored by proteomics and network pharmacology. Results: Ganshu Nuodan could ameliorate acute ALD, which is mainly manifested in the significant reduction of alanine aminotransferase (ALT) and aspartate aminotransferase (AST) in serum and malondialdehyde (MDA) content in liver and the remarkably increase of glutathione (GSH) content and superoxide dismutase (SOD) activity in liver. Totally 76 chemical constituents were identified from Ganshu Nuodan by UPLC-QTOF/MS, including 21 quinones, 18 flavonoids, 11 organic acids, 7 terpenoids, 5 ketones, 4 sterols, 3 coumarins and 7 others. Three key signaling pathways were identified via proteomics studies, namely Arachidonic acid metabolism, Retinol metabolism, and HIF-1 signaling pathway respectively. Combined with network pharmacology and molecular docking, six key targets were subsequently obtained, including Ephx2, Lta4h, Map2k1, Stat3, Mtor and Dgat1. Finally, these six key targets and their related components were verified by molecular docking, which could explain the material basis of the hepatoprotective effect of Ganshu Nuodan. Conclusion: Ganshu Nuodan can protect acute alcohol-induced liver injury in mice by inhibiting oxidative stress, lipid accumulation and apoptosis. Our study provides a scientific basis for the hepatoprotective effect of Ganshu Nuodan in acute ALD mice and supports its traditional application.

[Component identification and analysis in vivo of Sanhan Huashi formula].

Sanhan Huashi formula(SHF) is the intermediate of a newly approved traditional Chinese medicine(TCM) Sanhan Huashi Granules for the treatment of COVID-19 infection. The chemical composition of SHF is complex since it contains 20 single herbal medicines. In this study, UHPLC-Orbitrap Exploris 240 was used to identify the chemical components in SHF and in rat plasma, lung and feces after oral administration of SHF, and heat map was plotted for characterizing the distribution of the chemical components. Chromatographic separation was conducted on a Waters ACQUITY UPLC BEH C_(18)(2.1 mm×100 mm, 1.7 µm) using 0.1% formic acid(A)-acetonitrile(B) as mobile phases in a gradient elution. Electrospray ionization(ESI) source was used to acquire data in positive and negative mode. By reference to quasi-molecular ions and MS/MS fragment ions and in combination with MS spectra of reference substances and compound information in literature reports, 80 components were identified in SHF, including 14 flavonoids, 13 coumarins, 5 lignans, 12 amino-compounds, 6 terpenes and 30 other compounds; 40 chemical components were identified in rat plasma, 27 in lung and 56 in feces. Component identification and characterization of SHF in vitro and in vivo lay foundations for disclosure of its pharmacodynamic substances and elucidation of the scientific connotation.

Identification and Surveys of Promoting Plant Growth VOCs from Biocontrol Bacteria Paenibacillus peoriae GXUN15128.

The role of microbial volatile organic compounds (MVOCs) in promoting plant growth has received much attention. We isolated Paenibacillus peoriae from mangrove rhizosphere soil, which can produce VOCs to promote the growth of Arabidopsis thaliana seedlings, increase the aboveground biomass of A. thaliana, and increase the number of lateral roots of A. thaliana. The effects of different inoculation amounts and different media on the composition of MVOCs were studied by solid-phase microextraction/gas chromatography-mass spectrometry (SPME/GC-MS) and headspace sampler/GC-MS. We found that the growth medium influences the function and composition of MVOCs. To survey the growth-promoting functions, the transcriptome of the receptor A. thaliana was then determined. We also verified the inhibitory effect of the soluble compounds produced by P. peoriae on the growth of 10 pathogenic fungi. The ability of P. peoriae to produce volatile and soluble compounds to promote plant growth and disease resistance has shown great potential for application in the sustainability of agricultural production. IMPORTANCE Microbial volatile organic compounds (MVOCs) have great potential as "gas fertilizers" for agricultural applications, and it is a promising research direction for the utilization of microbial resources. This study is part of the field of interactions between microorganisms and plants. To study the function and application of microorganisms from the perspective of VOCs is helpful to break the bottleneck of traditional microbial application. At present, the study of MVOCs is lacking; there is a lack of functional strains, especially with plant-protective functions and nonpathogenic application value. The significance of this study is that it provides Paenibacillus peoriae, which produces VOCs with plant growth-promoting effects and broad-spectrum antifungal activity against plant-pathogenic fungi. Our study provides a more comprehensive, new VOC component analysis method and explains how MVOCs promote plant growth through transcriptome analysis. This will greatly increase our understanding of MVOC applications as a model for other MVOC research.

Pouring hot water through drip bags releases thousands of microplastics into coffee.

Microplastics (MPs) released from food packaging have attracted widespread attention. In this study, drip bags made from polyethylene (PE), polypropylene (PP), polyester (PET), and rayon selected from eight brands were employed to investigate MPs releasing. Fourier-transform infrared microspectroscopy (µ-FTIR), optical microscope and scanning electron microscope (SEM) were used to study the effects of brewing time and temperature on the release of MPs. The results showed that a single plastic coffee bag steeped at 95 ℃ for 5 min could release more than 10,000 MPs particles into a cup of coffee. Irregular blocks, long strips, and size range of 10-500 µm MPs were easier to be released, implying that consuming 3-4 cups of coffee will lead to an intake of 50 thousand MPs particles daily. Rayon was the primary type of released MPs, accounting for over 80% of the total amount of the released MPs. Our results are hoped to provide evaluation standards of material selection for processing coffee bags.

[Comparison of chemical compositions of different parts of Xanthoceras sorbifolium seeds based on UHPLC-Q-Orbitrap HRMS].

Xanthoceras sorbifolium seeds have a wide range of applications in the food and pharmaceutical industries. To compare and analyze the chemical compositions of different parts of X. sorbifolium seeds and explore the potential value and research prospects of non-medicinal parts, this study used ultra-high-performance liquid chromatography quadrupole Orbitrap high-resolution mass spectrometry(UHPLC-Q-Orbitrap HRMS) to detect the chemical composition of various parts of the seeds. A total of 82 components were preliminary identified from X. sorbifolium seeds, including 5 amino acids, 4 polyphenols, 3 phenylpropionic acids, 7 organic acids, 15 flavonoids, 6 glycosides, and 23 saponins. Mass spectrometry molecular networking(MN) analysis was conducted on the results from different parts of the seeds, revealing significant differences in the components of the seed kernel, seed coat, and seed shell. The saponins and flavonoids in the seed kernel were superior in terms of variety and content to those in the seed coat and shell. Based on the chromatographic peaks of different parts from multiple batches of samples, multivariate statistical analysis was carried out. Four differential components were determined using HPLC, and the average content of these components in the seed kernel, seed coat, and seed shell were as follows: 0.183 6, 0.887 4, and 1.440 1 mg·g~(-1) for fraxin; 0.035 8, 0.124 1, and 0.044 5 mg·g~(-1) for catechin; 0.032 9, 0.072 0, and 0.221 5 mg·g~(-1) for fraxetin; 0.435 9, 2.114 7, and 0.259 7 mg·g~(-1) for epicatechin. The results showed that catechin and fraxetin had relatively low content in all parts, while fraxin had higher content in the seed coat and seed shell, and epicatechin had higher content in the seed kernel and seed coat. Therefore, the seed coat and seed shell possess certain development value. This study provides rapid analysis and comparison of the chemical compositions of different parts of X. sorbifolium seeds, which offers an experimental basis for the research and clinical application of medicinal substances in X. sorbifolium seeds.

Comparison of chemical compositions of different parts of Xanthoceras sorbifolium seeds based on UHPLC-Q-Orbitrap HRMS / 中国中药杂志

Xanthoceras sorbifolium seeds have a wide range of applications in the food and pharmaceutical industries. To compare and analyze the chemical compositions of different parts of X. sorbifolium seeds and explore the potential value and research prospects of non-medicinal parts, this study used ultra-high-performance liquid chromatography quadrupole Orbitrap high-resolution mass spectrometry(UHPLC-Q-Orbitrap HRMS) to detect the chemical composition of various parts of the seeds. A total of 82 components were preliminary identified from X. sorbifolium seeds, including 5 amino acids, 4 polyphenols, 3 phenylpropionic acids, 7 organic acids, 15 flavonoids, 6 glycosides, and 23 saponins. Mass spectrometry molecular networking(MN) analysis was conducted on the results from different parts of the seeds, revealing significant differences in the components of the seed kernel, seed coat, and seed shell. The saponins and flavonoids in the seed kernel were superior in terms of variety and content to those in the seed coat and shell. Based on the chromatographic peaks of different parts from multiple batches of samples, multivariate statistical analysis was carried out. Four differential components were determined using HPLC, and the average content of these components in the seed kernel, seed coat, and seed shell were as follows: 0.183 6, 0.887 4, and 1.440 1 mg·g~(-1) for fraxin; 0.035 8, 0.124 1, and 0.044 5 mg·g~(-1) for catechin; 0.032 9, 0.072 0, and 0.221 5 mg·g~(-1) for fraxetin; 0.435 9, 2.114 7, and 0.259 7 mg·g~(-1) for epicatechin. The results showed that catechin and fraxetin had relatively low content in all parts, while fraxin had higher content in the seed coat and seed shell, and epicatechin had higher content in the seed kernel and seed coat. Therefore, the seed coat and seed shell possess certain development value. This study provides rapid analysis and comparison of the chemical compositions of different parts of X. sorbifolium seeds, which offers an experimental basis for the research and clinical application of medicinal substances in X. sorbifolium seeds.

Component identification and analysis in vivo of Sanhan Huashi formula / 中国中药杂志

Sanhan Huashi formula(SHF) is the intermediate of a newly approved traditional Chinese medicine(TCM) Sanhan Huashi Granules for the treatment of COVID-19 infection. The chemical composition of SHF is complex since it contains 20 single herbal medicines. In this study, UHPLC-Orbitrap Exploris 240 was used to identify the chemical components in SHF and in rat plasma, lung and feces after oral administration of SHF, and heat map was plotted for characterizing the distribution of the chemical components. Chromatographic separation was conducted on a Waters ACQUITY UPLC BEH C_(18)(2.1 mm×100 mm, 1.7 μm) using 0.1% formic acid(A)-acetonitrile(B) as mobile phases in a gradient elution. Electrospray ionization(ESI) source was used to acquire data in positive and negative mode. By reference to quasi-molecular ions and MS/MS fragment ions and in combination with MS spectra of reference substances and compound information in literature reports, 80 components were identified in SHF, including 14 flavonoids, 13 coumarins, 5 lignans, 12 amino-compounds, 6 terpenes and 30 other compounds; 40 chemical components were identified in rat plasma, 27 in lung and 56 in feces. Component identification and characterization of SHF in vitro and in vivo lay foundations for disclosure of its pharmacodynamic substances and elucidation of the scientific connotation.

Method establishment of components identification and content determination of index components in Gantaishu capsules / 中国药房

OBJECTIVE To establish methods to identify the chemical components of Gantaishu capsule， and determine the contents of 6 index components including glycyrrhizic acid. METHODS The chemical components of Gantaishu capsule were determined by HPLC-TOF/MS； the contents of 6 index components including glycyrrhizic acid were determined by UPLC-MS/MS. RESULTS A total of 41 chemical components were identified in Gantaishu capsules. The linear ranges of glycyrrhizic acid， mangiferin， luteolin， costunolide， oleanolic acid and berberine were 200-10 000 ng/mL（r were all greater than 0.999）. The limits of quantification were 200， 20， 10， 1， 10， 0.5 ng/mL， and the limits of detection were 100， 10， 5， 0.5， 5， 0.25 ng/mL， respectively； RSDs of precision， stability （24 h） and reproducibility tests were all less than 5.0% （n＝6 or n＝3）； the recoveries were 99.05%-101.08% （RSD were all less than 2.0%， n＝6）. The contents of them were 2.42-2.66， 0.85-1.16， 0.35-0.46， 6.18- 6.46， 0.99-1.29， 5.22-5.56 mg/g. CONCLUSIONS The established methods for identification and content determination are rapid and simple， and can be used for the identification of chemical components and the content determination of index components in Gantaishu capsule.

Identification of components，fingerprint and content determination of the effective parts of Dracocephalum moldavica / 中国药房

OBJECTIVE To provide a reference for comprehensive quality evaluation and control of the effective parts of Dracocephalum moldavica （EPDM）. METHODS A total of 10 batches of EPDM were prepared， and chemical information of EPDM was collected by HPLC-Q-Exactive-MS. EPDM components were identified by literature search， database comparison and manual analysis. HPLC fingerprints of 10 batches of EPDM were established by using the Similarity Evaluation System for Traditional Chinese Medicine Chromatographic Fingerprint （2004 A edition）； the similarity evaluation and common peak identification were carried out， and the contents of 5 index components were determined by HPLC. RESULTS A total of 11 compounds in EPDM were identified. The fingerprint similarities of EPDM samples from 10 batches were all above 0.96. Among 11 chromatographic peaks， 5 peaks were identified， such as luteolin-7-O-β-D-glucuronide（LG）， apigenin-7-O-glucuronide（APG）， rosmarinic acid（RA）， diosmetin-7-O-β-D-glucuronide（DG）， tilianin（TL） . The results of the quantitative analysis showed that all above 5 components had good linearity （R2≥0.999）， and the average recoveries were in the range of 95.12%-98.37%. The contents of LG， APG， RA， DG， TL were 21.268 3-29.243 9， 6.365 4-7.771 7， 37.327 4-45.671 2， 17.169 9-21.985 9， 66.940 4-91.206 3 mg/g， respectively. CONCLUSIONS The established method of component identification， fingerprint and content determination is stable， feasible and reliable， which is suitable for the comprehensive quality evaluation and control of EPDM.

Identification of components in coriander (Coriandrum sativum L.) inhibiting degranulation of RBL-2H3 cells.

We found that a water-soluble extract of coriander (Coriandrum sativum L.) (leaves, petioles and stems) inhibits antigen-induced degranulation of RBL-2H3 cells, a rat basophil leukemia cell line. The aim of this study was to elucidate the anti-degranulation active components in the extract. The methanol-eluate fraction obtained by fractionation of the water-soluble extract using MCI gel column chromatography had strong activity, and eight components were isolated and identified. Two of them were identified as new compounds, (3S)-3-methyl-6-hydroxyisocoumarin 8-O-ß-D-glucopyranoside (compound 1) and (7S,8R)-7,8-dihydro-8-ß-D-glucopyranosyloxy-4-methoxy-7-methyl-5H-fro[2,3-g][2]benzopyran-5-one (compound 2). As a result of evaluation of anti-degranulation activity of eight components, seven of them, such as tryptophan, phenylalanine, dihydroxycoumarin glucoside, quercetin glycoside, rutin, compound 1, and compound 2, had the activity. These results indicated that the water-soluble extract of coriander contains several anti-degranulation substances.

Performance Improvement of Handheld Raman Spectrometer for Mixture Components Identification Using Fuzzy Membership and Sparse Non-Negative Least Squares.

Due to the advantages of low price and convenience for end-users to conduct field-based, in-situ analysis, handheld Raman spectrometers are widely used in the identification of mixture components. However, the spectra collected by handheld Raman spectrometer usually have serious peak overlapping and spectral distortion, resulting in difficulties in component identification in the mixture. A novel method for mixture components identification based on the handheld Raman spectrometer was proposed in this study. The wavelet transform and Voight curve fitting method were used to extract the feature parameters from each Raman spectral peak, including Raman shift, maximum intensity, and full width at half-maximum (FWHM), and the similarities between the mixture and each substance in the database were calculated by fuzzy membership function based on extracted feature parameters. Then, the possible substances in the mixture were preliminarily screened out as candidates according to the similarity. Finally, the Raman spectra of these candidates were used to fit the spectra of the mixture, and the fitting coefficients obtained by sparse non-negative least squares algorithm were employed to further determine the suspected substance in the mixture. The Raman spectra of 190 liquid mixture samples and 158 powder mixture samples were collected using a handheld Raman spectrometer and these spectra were used to validate the identification performance of the proposed method. The proposed method could achieve good identification accuracy for different mixture samples. It shows that the proposed method is an effective way for the component identification in mixture by using a handheld Raman spectrometer.

[Construction of pharmacophore model and its application in identification of effective components of Chinese medicine].

The effective material basis of Chinese medicine is the key and difficult point in the quality control and modernization research of Chinese medicine. With the increasing application of pharmacophore-based virtual screening in computer-aided drug design, it is possible to employ this technology in the modernization of Chinese medicine. Based on the systematic research method of the pharmacophore model, the present study systematically reviewed the pharmacophore-based technologies and strategies in the identification of active components in Chinese medicine.

The combination of UHPLC-HRMS and molecular networking improving discovery efficiency of chemical components in Chinese Classical Formula.

BACKGROUND: It is essential to identify the chemical components for the quality control methods establishment of Chinese Classical Formula (CCF). However, CCF are complex mixture of several herbal medicines with huge number of different compounds and they are not equal to the combination of chemical components from each herb due to particular formula ratio and preparation techniques. Therefore, it is time-consuming to identify compounds in a CCF by analyzing the LC-MS/MS data one by one, especially for unknown components. METHODS: An ultra-high pressure liquid chromatography-linear ion trap-orbitrap high resolution mass spectrometry (UHPLC-LTQ-Orbitrap-MS/MS) approach was developed to comprehensively profile and characterize multi-components in CCF with Erdong decoction composed of eight herbal medicines as an example. Then the MS data of Erdong decoction was analyzed by MS/MS-based molecular networking and these compounds with similar structures were connected to each other into a cluster in the network map. Then the unknown compounds connected to known compounds in a cluster of the network map were identified due to their similar structures. RESULTS: Based on the clusters of the molecular networking, 113 compounds were rapidly tentative identification from Erdong decoction for the first time in the negative mode, which including steroidal saponins, triterpenoid saponins, flavonoid O-glycosides and flavonoid C-glycosides. In addition, 10 alkaloids were tentatively identified in the positive mode from Nelumbinis folium by comparison with literatures. CONCLUSION: MS/MS-based molecular networking technique is very useful for the rapid identification of components in CCF. In Erdong decoction, this method was very suitable for the identification of major steroidal saponins, triterpenoid saponins, and flavonoid C-glycosides.

[Analysis of chemical constituents of Ginseng-Douchi compound fermentation products based on UPLC-Q-TOF-MS].

In this experiment, ultra high performance liquid chromatography-quadrupole time-of-flight mass spectrometry(UPLC-Q-TOF-MS) was used to analyze and identify chemical constituents of Ginseng-Douchi(GD) compound fermentation, and explore the conversion rules of ginsenosides and soybean isoflavones after compound fermentation. Waters Acquity UPLC BEH C_(18) column(2.1 mm×100 mm, 1.7 µm) was adopted, with 0.1% formic acid aqueous solution(A)-0.1% formic acid acetonitrile solution(B) as mobile phase for gradient elution; electrospray ion source(ESI) was used to collect data in positive and negative ion modes; according to the exact mass number, the secondary spectrum comparison of the database and the existing literature reports, Peakview 2.0/masterview 1.0 software was used to determine the common ion structure formula. Finally, a total of 133 chemical constituents were analyzed and identified from the GD. Ginseng saponins and isoflavone glycosides were significantly converted after fermentation. Among them, peak areas of prototype ginsenosides Rk_3, Rh_1, Rh_2, Rh_3, daidzin, glycitin and genistin decreased significantly; whereas peak areas of se-condary ginsenoside Rb_1, Rb_2, Rk_1, glycitein, genistein and daidzein increased significantly. In this experiment, liquid-mass spectrometry technique was used to investigate the conversion of active ingredients of GD compound fermented products after co-fermentation, so as to provide a scientific basis for elucidating pharmacodynamics material basis and quality control.

Environmental Risk Assessment of Technical Mixtures Under the European Registration, Evaluation, Authorisation and Restriction of Chemicals-A Regulatory Perspective.

The European Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH) regulation has been in force since 2007 and is intended to ensure a high level of protection for human health and the environment. The REACH regulation is based on the principle that manufacturers, importers, and downstream users take responsibility for their chemicals. Currently about 23 000 single chemicals are registered within the REACH legislation. A large proportion of substances registered under REACH end up in technical mixtures, intentionally manufactured as such, or generated mixtures containing byproducts of processes. Such mixtures that contain a number of different components are, for example, ink, paint, lacquer, mortar, or cleaning agents. However, REACH focuses on single substances and addresses the safe use of substances as such (e.g., bisphenol A) or substances in mixtures (e.g., bisphenol A used as an antioxidant in mixtures) and in articles (e.g., bisphenol A used as a monomer for polycarbonate production from which greenhouse sheets may be made). In contrast to other substance regulations, under REACH the registrants and downstream users of chemicals are responsible for the risk assessment. According to the REACH regulation, they also have the obligation to derive and communicate safe use conditions for their technical mixtures. Currently, no guidance document and no distinct obligations for an assessment of technical mixtures exist. In light of the available evidence for the joint exposures and effects of chemicals due to co-exposures, the need for approaches for a mixture assessment and improved data communications were highlighted by various stakeholders from industry, European member states, and the European Chemicals Agency (ECHA). The lead component identification (LCID) methodology and the safe use of mixtures information (SUMI) tool were proposed by the European Chemical Industry Council (Cefic) as working tools for the evaluation of the hazard potential, derivation of safe use conditions, and data communication for mixtures along the supply chain. The present paper analyzes the workability and pitfalls of these proposed methodologies from a regulatory perspective, aiming at a safe use of technical mixtures which considers the joint effects and exposures of its components. Integr Environ Assess Manag 2021;17:498-506. © 2021 Umweltbundesamt. Integrated Environmental Assessment and Management published by Wiley Periodicals LLC on behalf of Society of Environmental Toxicology & Chemistry (SETAC).