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Triple three-dimensional MS/MS spectrum facilitates quantitative ginsenosides-targeted sub-metabolome characterization in notoginseng

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ACTA PHARMACEUTICA SINICA B 2024年第9期14卷 4045-4058页

作者： Zhang, Ke Jia, Jinru Li, Ting Liu, Wenjing Tu, Pengfei wan, jian-bo Li, Jun Song, Yuelin Beijing Univ Chinese Med Beijing Res Inst Chinese Med Modern Res Ctr Tradit Chinese Med Beijing 100029 Peoples R China SCIEX China Beijing 100015 Peoples R China Henan Univ Chinese Med Sch Pharm Zhengzhou 450046 Peoples R China Univ Macau Inst Chinese Med Sci State Key Lab Qual Res Chinese Med Taipa 999078 Macao Peoples R China

Although serving as the workhorse, MS/MS cannot fully satisfy the analytical requirements of quantitative sub-metabolome characterization. Because more information intrinsically correlates to more structural and concentration clues, here, efforts were devoted to comprehensively tracing and deciphering MS/MS behaviors through constructing triple three-dimensional (3x3D)-MS/MS spectrum. Ginsenosides-targeted metabolomics of notoginseng, one of the most famous edible medicinal plants, was employed as a proof-of-concept. Serial authentic ginsenosides were deployed to build the correlations between 3x3D-MS/MS spectra and structure/concentration features. Through assaying ginsenosides with progressive concentrations using QTOF-MS to configure 1(st) 3D spectrum, the generations of MS1 spectral signals, particularly multi-charged multimer anions, e.g., [2M-2H](2-) and [2M+2HCOO](2-) ions, relied on both concentration and the amount of sugar chains. By programming progressive collision energies to the front collision cell of Qtrap-MS device to gain 2(nd) 3D spectrum, optimal collision energy (OCE) corresponding to the glycosidic bond fission was primarily correlated with the masses of precursor and fragment ions and partially governed by the glycosidation site. The quantitative relationships between OCEs and masses of precursor and fragment ions were utilized to build large-scale quantitative program for ginsenosides. After applying progressive exciting energies to the back collision chamber to build 3(rd) 3D spectrum, the fragment ion and the decomposition product anion exhibited identical dissociation trajectories when they shared the same molecular geometry. After ginsenosides-focused quantitative metabolomics, significant differences occurred for sub-metabolome amongst different parts of notoginseng. The differential ginsenosides were confirmatively identified by applying the correlations between 3x3D-MS/MS spectra and structures. Together, 3x3D-MS/MS spectrum covers all

关键词： Quantitative sub- metabolome characterization Ginsenosides Structural identification Notoginseng Full exciting energy ramp- MS3 spectrum MASS-SPECTROMETRY PANAX-NOTOGINSENG NATURAL COMPOUNDS IDENTIFICATION CHROMATOGRAPHY STRATEGY GINSENG TECHNOLOGY DISCOVERY SAPONINS

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A four-component combination derived from Huang-Qin Decoction significantly enhances anticancer activity of irinotecan

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Chinese Journal of Natural Medicines 2021年第5期19卷 364-375页

作者： XU Dou-Dou HOU Xiao-Ying wanG Ou wanG Di LI Dan-Ting QIN Si-Yuan LV bo DAI Xiao-Min ZHANG Zun-jian wan jian-bo XU Feng-Guo Key Laboratory of Drug Quality Control and Pharmacovigilance(Ministry of Education) State Key Laboratory of Natural MedicineChina Pharmaceutical UniversityNanjing 210009China State Key Laboratory of Quality Research in Chinese Medicine Institute of Chinese Medical SciencesUniversity of MacaoMacaoChina

Huang-Qin Decoction(HQD)is a classic prescription for diarrhea in Chinese medicine *** studies have demonstrated that HQD and its modified formulation PHY906 could ameliorate irinotecan(CPT-11)induced gastrointestinal(GI)toxicity and enhance its anticancer therapeutic ***,which constituents in HQD are effective is still unclear so *** study aims to screen out the key bioactive components combination from HQD that could enhance the anticancer effect of ***,the potential bioactive constituents were obtained through system pharmacology *** the bioactivity of each constituent was investigated synthetically from the aspects of NCM460 cell migration,TNF-αrelease of THP-1-derived macrophage and MTT assay in HCT116 *** contribution of each constituent in HQD was evaluated using the bioactive index Ei,which taken the content and bioactivity into comprehensive *** then,the most contributing constituents were selected out to form a keycomponent *** last,the bioefficacy of the key-component combination was validated in vitro and in *** a result,a key-component combination(HB4)consisting of four compounds baicalin,baicalein,glycyrrhizic acid and wogonin was screened *** vitro assessment indicated that HB4 could enhance the effect of CPT-11 on inhibiting cell proliferation and inducing apoptosis in ***,the in vivo study confirmed that HB4 and HQD have similar pharmacological activity and could both enhance the antitumor effect of CPT-11 in HCT116 xenograft ***,HB4 could also reduce the CPT-11 induced GI toxicity.

关键词： Active components Bioactivity contribution Huang-Qin Decoction Irinotecan Toxicity attenuating and efficacy enhancing

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Harnessing data using symbolic regression methods for discovering novel paradigms in physics

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Science China(Physics,Mechanics & Astronomy) 2024年第6期67卷 1-11页

作者： jianyang Guo wan-jian Yin College of Energy Soochow Institute for Energy and Materials Innovations(SIEMIS)Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy TechnologiesSoochow UniversitySuzhou 215006China Shanghai Qi Zhi Institute Shanghai 200232China Light Industry Institute of Electrochemical Power Sources Soochow UniversitySuzhou 215006China

In recent years,machine-learning methods have profoundly impacted research in the interdisciplinary fields of ***,most machine-learning models lack interpretability,and physicists doubt the credibility of their conclusions because they cannot be combined with prior physical ***,this review focuses on symbolic regression,which is an interpretable machine-learning ***,the relevant concepts of machine learning are introduced in conjunction with ***,we provide an overview of symbolic regression ***,the recent directions for the application of symbolic regression methods in different subfields of physics are outlined,and an overview of the ways in which the applications of symbolic regression have evolved in the realm of physics is *** major aim of this review is to introduce the basic principles of symbolic regression and explain its applications in the field of physics.

关键词： machine learning genetic programming symbolic regression

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Blood Lead Dynamics of Lead-Exposed Pregnant Women and Its Effects on Fetus Development

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Biomedical and Environmental Sciences 1996年第1期9卷 41-45页

作者： wan bo-jian ZHANG YAN TIAN CHUN-YIN CAI YUAN AND jianG HOU-bo (Department of Public Health, China Medical University,Shenyang 110001, China) Department of Public Health China Medical University Shenyang China.

The dynamics of blood lead (Pb-B) and blood zinc protoporphyrin (ZPP-B) of women in early pregnancy and parturient women with lead exposure and the effects on fetus development were investigated. Pb-B of lead-exposed women was high: 0.984 μmol/L (20.38 μg/dl) and ZPP was 84.52μg/dl. Cord blood Pb-B was 0.896 μmol/L(18.56μg/dl)and cord blood ZPP was 69.24μg/dl. In the control group, Pb-B was 0.261μmol/L(5.41μg/dl), ZPP-B, 37.59 μg/dl, cord blood, Pb-B 0.34 μmol/L (7.93 μg/dl), and cord ZPP-B 49.0μg/dl. There was a significant correlation between blood lead and blood ZPP, maternal Pb-B and cord Pb-B, maternal Pb-B and cord ZPP-B. The significance of the consistency of high level Pb-B and the effects on fetus development is discussed.

关键词： ATSDR Blood Lead Dynamics of Lead-Exposed Pregnant Women and Its Effects on Fetus Development ACGIH

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Thiazoloisoindigo-based Polymer Semiconductors: Synthesis,Structure-Property Relationship, Charge Carrier Polarity, and Field-Effect Transistor Performance

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Chinese Journal of Polymer Science 2024年第1期42卷 24-31,I0006页

作者： bo-Wen Li Miao Xiong Mei-Hua Liu Zhi-Gao Li Long Sang Zi-Han Xiong Biao Xiao jian Pei Xiao-bo wan Key Laboratory of Optoelectronic Chemical Materials and Devices Ministry of EducationSchoolofOptoelectronic Materials&TechnologyJianghan UniversityWuhan430056China Bejing National Laboratoryfor Molecular Sciences the Key Laboratory of Bioorganic Chemistry and Molecular Engineering of Ministry of EducationCollege of Chemistry and Molecular EngineeringPeking UniversityBeijing 100871China

Developing new polymeric semiconductors with excellent device performance is essential for organic electronics. Herein, we synthesized two new thiazoloisoindigo(Tz II)-based polymers, namely, P(Tz II-d Th-d Th) and P(Tz II-d Th-d Tz), by copolymerizing thiophene-flanked Tz II with bithiophene and bithiazole, respectively. Owing to the more electron-deficient nature of bithiazole than bithiophene, P(Tz II-d Th-d Tz)possesses deeper LUMO/HOMO levels of-3.45/-5.47 e V than P(Tz II-d Th-d Th)(-3.34/-5.32 e V). The organic field-effect transistor(OFET) devices based on P(Tz II-d Th-d Th) exhibited p-type behaviors with an average hole mobility value as high as 1.43 cm^(2)·V^(-1)·s^(-1), while P(Tz II-d Th-d Tz)showed typical ambipolar characteristics with average hole and electron mobilities of 0.38 and 0.56 cm^(2)·V^(-1)·s^(-1). In addition, we compared the performances of both polymers with other Tz II-based polymers reported in our previous work, and showed that the charge carrier polarity can be manipulated by adjusting the number of the thiophene units between the acceptor unit. As the increase of the number of thiophene rings,charge carrier polarity shifts from electron-dominated ambipolar transport to hole-dominated ambipolar transport and then to unipolar hole transport in OFETs, which provides an effective molecular design strategy for further optimization of polymer OFET performance.

关键词： Field-effect transistor Charge carrier polarity Thiazoloisoindigo

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Targeted bile acids and gut microbiome profiles reveal the hepatoprotective effect of WZ tablet(Schisandra sphenanthera extract) against LCA-induced cholestasis

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Chinese Journal of Natural Medicines 2020年第3期18卷 211-218页

作者： LI Dong-Shun HUANG Quan-Fei GUAN Li-Huan ZHANG Hui-Zhen LI Xi FU Kai-Li CHEN Yi-Xin wan jian-bo HUANG Min BI Hui-Chang Guangdong Provincial Key Laboratory of New Drug Design and Evaluation School of Pharmaceutical SciencesSun Yat-Sen UniversityGuangzhou 510000China State Key Laboratory of Quality Research in Chinese Medicine Institute of Chinese Medical SciencesUniversity of MacaoMacao 999078China

Cholestasis is caused by the obstacle of bile formation or secretion and can develop into severe liver diseases. We previously reported the ethanol extract of Schisandra sphenanthera(Wuzhi tablet, WZ) can significantly protect against lithocholic acid(LCA)-induced intrahepatic cholestasis in mice, partially due to the activation of PXR pathway and promotion of liver ***, the effect of WZ on the bile acids profile and gut microbiome in cholestastic mice remain unknown. In this study, the effect of WZ against LCA-induced liver injury was evaluated and its effect on the bile acids metabolome and gut microbiome profiles in cholestastic mice was further investigated. Targeted metabolomics analysis was performed to examine the change of bile acids in the serum, liver, intestine and feces. The change of intestinal flora were detected by the genomics method. Targeted metabolomics analysis revealed that WZ enhanced the excretion of bile acids from serum and liver to intestine and feces. Genomics analysis of gut microbiome showed that WZ can reverse LCA-induced gut microbiome disorder to the normal level. In conclusion, WZ protects against LCAinduced cholestastic liver injury by reversing abnormal bile acids profiles and alteration of gut microbiome.

关键词： Cholestasis Wuzhi tablet Schisandra sphenanthera Metabolome Gut microbiome Bile acids

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Evaluating changes in business distribution within urban rail transit hubs in Beijing via Point of Interest (POI) data analysis (2008-2020)

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Frontiers of Architectural Research 2024年第2期13卷 305-318页

作者： bo wan Dongyang wan Qiang Sheng School of Architecture and Design Beijing Jiaotong UniversityBeijing 100044China

This paper,set against the backdrop of expanding urban rail networks and dynamic urban development,focuses on the distribution and evolution of commercial Points of Interests(POIs)within the central urban rail transit areas of *** study examines data from four different years-2008,2013,2017,and 2020-to observe the temporal evolution of commercial *** identifies stable explanatory variables affecting the distribution and evolution of commercial POIs,which include rail transit accessibility,characteristics of the working and residential population distribution around stations,and the construction intensity in the vicinity of station *** statistical analysis and model building,relatively stable linear regression equations were established,with R2 values generally maintained above 0.5(except for 2017).The study advances our understanding of the influence of rail transit on urban commercial spaces and how this influence shifts with temporal and urban developmental *** elucidates the correlation between changes in the number of businesses and spatial configuration,offering insights and information for urban planners and policy *** research also serves as a model for exploring the interplay between urban rail transit and commercial spaces in other major cities.

关键词： Urbanrail transit areas Spatial configuration Distributionand evolution of commercial POls

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A Novel 3D Gait Model for Subject Identification Robust against Carrying and Dressing Variations

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Computers, Materials & Continua 2024年第7期80卷 235-261页

作者： jian Luo bo Xu Tardi Tjahjadi jian Yi College of Information Science and Engineering Hunan Normal UniversityChangsha410000China School of Engineering University of WarwickCoventryCV47ALUK

Subject identification via the subject’s gait is challenging due to variations in the subject’s carrying and dressing conditions in real-life *** paper proposes a novel targeted 3-dimensional(3D)gait model(3DGait)represented by a set of interpretable 3DGait descriptors based on a 3D parametric body *** 3DGait descriptors are utilised as invariant gait features in the 3DGait recognition method to address object carrying and *** 3DGait recognitionmethod involves 2-dimensional(2D)to 3DGaitdata learningbasedon3Dvirtual samples,a semantic gait parameter estimation Long Short Time Memory(LSTM)network(3D-SGPE-LSTM),a feature fusion deep model based on a multi-set canonical correlation analysis,and SoftMax recognition ***,a sensory experiment based on 3D body shape and pose deformation with 3D virtual dressing is used to fit 3DGait onto the given 2D gait images.3Dinterpretable semantic parameters control the 3D morphing and dressing *** degree measurement determines the semantic descriptors of 2D gait images of subjects with various shapes,poses and ***,using the 2D gait images as input and the subjects’corresponding 3D semantic descriptors as output,an end-to-end 3D-SGPE-LSTM is constructed and ***,body shape,pose and external gait factors(3D-eFactors)are estimated using the 3D-SGPE-LSTM model to create a set of interpretable gait descriptors to represent the 3DGait Model,i.e.,3D intrinsic semantic shape descriptor(3DShape);3D skeleton-based gait pose descriptor(3D-Pose)and 3D dressing with other ***,the 3D-Shape and 3D-Pose descriptors are coupled to a unified pattern space by learning prior knowledge from the *** research on CASIA B,CMU Mobo,TUM GAID and GPJATK databases shows that 3DGait is robust against object carrying and dressing variations,especially under multi-cross variations.

关键词： Gait recognition human identification three-dimensional gait canonical correlation analysis

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Substrate screening for superclean graphene growth using firstprinciples calculations

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Nano Research 2024年第4期17卷 2216-2222页

作者： Zhihao Li Xiucai Sun Xiaoli Sun wan-jian Yin Zhongfan Liu College of Energy Soochow Institute for Energy and Materials InnovationS(SIEMIS)and Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy TechnologiesSoochow UniversitySuzhou 215006China Graphene Basic Science Research Center Beijing Graphene Institute(BGI)Beijing 100095China Center for Nanochemistry Beijing Science and Engineering Center for NanocarbonsBeijing National Laboratory for Molecular ScienceCollege of Chemistry and Molecular EngineeringPeking UniversityBeijing 100871China

Suppressing the formation of amorphous surface carbon and contaminants during the preparation of graphene by chemical vapor deposition remains an ongoing ***,we analyzed how substrate characteristics affect graphene quality by simulating margin extension,the nucleation process,and defect pegging configurations on mono-crystalline oriented metal substrates with the aim of enhancing graphene *** formation energy and nucleation potential,which are indirect substrate–graphene interaction features,were found to appropriately evaluate graphene *** crystallographic orientation of the metal substrate was discovered to be critical for producing superclean graphene.A low graphene defect density and high nucleation rate on the Cu(100)facet guarantee growth of high-quality graphene,especially in terms of suppressing the formation of amorphous *** addition,rapid kink growth and self-healing on the Cu(100)facet facilitate rapid graphene synthesis,which is also promoted by rapid kink splicing and margin self-repair on this *** study provides theoretical insight useful for the synthesis of superclean graphene.

关键词： superclean graphene defects nucleation metal substrates density functional theory calculations

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Spatial and temporal variation of water clarity in typical reservoirs in the Beijing-Tianjin-Hebei region observed by GF 1-WFV satellite data

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Journal of Oceanology and Limnology 2024年第4期42卷 1048-1060页

作者： Chang CAO Junsheng LI Xiaodong JIA Shenglei wanG bo wan Liaoning Earthquake Agency Shenyang 11000China Key Laboratory of Digital Earth Science Aerospace Information Research InstituteChinese Academy of SciencesBeijing 100094China International Research Center of Big Data for Sustainable Development Goals Beijing 100094China School of Electronic Electrical and Communication EngineeringUniversity of Chinese Academy of SciencesBeijing 100049China

Rapidly monitoring regional water quality and the changing trend is of great practical and scientific significance,especially for the Beijing-Tianjin-Hebei(BTH)region of China where water resources are relatively scarce and inland water bodies are generally *** remote sensing data of the GF 1 satellite launched in 2013 have characteristics of high spatial and temporal resolution,which can be used for the dynamic monitoring of the water environment in small lakes and ***,the water quality remote sensing monitoring model based on the GF 1 satellite data for lakes and reservoirs in BTH is still lacking because of the considerable differences in the optical characteristics of the lakes and *** this paper,the typical reservoirs in BTH-Guanting Reservoir,Yuqiao Reservoir,Panjiakou Reservoir,and Daheiting Reservoir are taken as the study *** the atmospheric correction of GF 1-WFV,the relative radiation normalized atmospheric correction was adopted after comparing it with other methods,such as 6 S and *** the water clarity retrieval,a water color hue angle based model was proposed and outperformed other available published models,with the R 2 of 0.74 and MRE of 31.7%.The clarity products of the four typical reservoirs in the BTH region in 2013-2019 were produced using the GF 1-WFV *** on the products,temporal and spatial changes in clarity were analyzed,and the main influencing factors for each water body were *** was found that the clarity of Guanting,Daheiting,and Panjiakou reservoirs showed an upward trend during this period,while that of Yuqiao Reservoir showed a downward *** the influencing factors,the water level of the water bodies can be an important factor related to the water clarity changes in this region.

关键词： GF 1 satellite atmospheric correction clarity Beijing-Tianjin-Hebei spatial and temporal change analysis

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