Table of Content

20 June 2023 Volume 36 Issue 3

  

Pharmacology and Toxicology

Exploration of the dosing pattern and anti-respiratory syncytial virus mechanism of traditional Chinese medicine based on data mining and network pharmacology

SUN Tiefeng, DONG Limin, JIAO Ziqi, WANG Ping

Shandong Science. 2023, 36(3):  1-9.  doi:10.3976/j.issn.1002-4026.2023.03.001

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The study aims to analyze the anti-respiratory syncytial virus (RSV) dosing pattern of traditional Chinese medicine (TCM) using data mining and network pharmacology, and to explore the possible mechanisms of core TCM. The CNKI database was searched to retrieve TCM prescriptions for treating RSV studies. SPSS Statistics 26.0 was used to classify and explore the qualified TCMs on their frequency, nature, taste, four qi and five flavors and their efficacy. Systematic cluster analysis was performed on the TCMs with a frequency greater than five. The compounds and targets were screened using the traditional Chinese medicine systematic pharmacology analysis platform. The above targets were then matched with the RSV disease targets obtained from GeneCards/OMIM database to obtain the key targets of high frequency anti-RSV TCM. Protein-protein interaction network analysis of the key targets was performed using the STRING platform, DAVID database, and the Kyoto encyclopedia of genes and genomes enrichment analysis. Finally, the Chinese herbal medicine-active ingredient-key target-pathway network was constructed using Cytoscape 3.7.1 software and topology analysis was performed. Ninety-one TCM compound prescriptions were identified which involves 121 TCMs that met the criteria. Among them, heat-clearing drugs, phlegm-relieving, cough-suppressing, and asthma-suppressing drugs were mostly found, with the majority attributed to the lung and liver meridians, mainly cold, warm, flat, bitter, pungent, and sweet. Ephedrae Herba, Scutellariae Radix, licorice, and Amygdalus Communis Vas had the highest cumulative frequency and were clustered into one category. A total of 126 active ingredients of Ephedra Herba, Scutellariae Radix, Glycyrrhizae Radix Et Rhizoma, and Armeniacae Semen Amarum were obtained. A total of 110 anti-RSV key targets were obtained, the core targets include GSR, TP53, SOD1, etc., cancer pathway, fluid shear and atherosclerosis pathway, AGE-RAGE signaling pathway, blood lipids and atherosclerotic lipids, etc.

The mechanism of Xiaoqinglong Decoction in treatment of COVID-19 based on network pharmacology

ZHU Jie, WANG Zheng, LIANG Yanni

Shandong Science. 2023, 36(3):  10-17.  doi:10.3976/j.issn.1002-4026.2023.03.002

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This research aims to study the mechanism of Xiaoqinglong Decoction in the treatment of coronavirus disease 2019 (COVID-19) based on network pharmacology. The traditional Chinese medicine systems pharmacology database and analysis platform (TCMSP) online tool was used to screen the active ingredients of Xiaoqinglong Decoction. PubChem, SwissTargetPrediction, and TCMSP databases were used to obtain the potential targets of eight traditional Chinese medicines. OMIM, DisGeNET, and GeneCards databases were used to obtain COVID-19 and delta variant of COVID-19 related targets. The intersecting targets of eight traditional Chinese medicines and Xiaoqinglong decoction and COVID-19 were screened using online tool Venny 2.1, and a Venn diagram was prepared. The Cytoscape 3.7.2 software was used to construct Xiaoqinglong Decoction-components-(COVID-19)-target network. After using STRING database to collect data, protein-protein interaction network was built online. Metascape database was used for gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) enrichment analysis, and the GO and KEGG enrichment analysis maps were plotted using Weishengxin online plotting tool. Molecular docking was performed using the AutoDockTools 1.5.6 software. A total of 169 active ingredients, 1 363 targets of Xiaoqinglong Decoction, and 292 intersecting targets of drugs and diseases were screened. A total of 2 393 biological process, 168 cell components, 264 molecular functions were obtained via GO enrichment analysis. A total of 225 pathways were obtained via KEGG. Molecular docking showed that the core components of Xiaoqinglong Decoction screened in this study combined well with the COVID-19 related targets. Xiaoqinglong Decoction could treat COVID-19 through TNF, AKT1, GAPDH, IL-6, ALB, TP53, IL-1β, VEGFA, STAT3, EGFR, and other targets and participate in MAPK signaling pathway, PI3K-Akt signaling pathway, AGE-RAGE signaling pathway in diabetes complications, and other pathways.

Action mechanism of the herb pair Aurantii Fructus Immaturus-Magnoliae Officinalis Cortex in the treatment of slow transit constipation based on network pharmacology and metabolomics

DONG Pengjun, CAI Bin

Shandong Science. 2023, 36(3):  18-26.  doi:10.3976/j.issn.1002-4026.2023.03.003

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The potential action mechanism of aurantii fructus immaturus and magnoliae officinalis cortex in the treatment of slow transit constipation (STC) was investigated via network pharmacology and metabolomics.The chemical ingredients and targets of aurantii fructus immaturus and magnoliae officinalis cortex were obtained using the traditional Chinese medicine systems pharmacology database and analysis platform. The disease prediction targets of STC were collected through the GeneCards, OMIM, and DisGeNET databases. The intersection targets of ingredients and diseases were obtained using Venn diagrams. The STRING database was used to construct the protein-protein interaction network. The Cytoscape 3.8.0 software was used to calculate and screen the key targets, and then the network diagram of TCM-ingredient targets was plotted. The gene ontology(GO) functional enrichment analysis and Kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment analysis of the intersection targets were performed using the Metascape database. A loperamide-induced STC mouse model was used in the study. After intragastric administration of aurantii fructus immaturus and magnoliae officinalis cortex, GC/TOF-MS-based untargeted metabolomics of cecal contents was performed to analyze differential metabolites. A total of 24 active ingredients and 106 intersection targets were obtained. The key targets with higher degree values included AKT1, TNF, TP53, IL6, CASP3, and JUN. GO analysis revealed that the possible processes were cellular response to nitrogen compound, cellular response to lipid, positive regulation of protein phosphorylation, regulation of inflammatory response, regulation of ion transport, etc. KEGG analysis revealed the pathways involved in cancer, the PI3K-Akt signaling pathway, the calcium signaling pathway, serotonergic synapse, etc. In addition, 21 differential metabolites were found via untargeted metabolomics, including the Akt-associated metabolites nicotinic acid, fructose, and protocatechuic acid. The results suggested that aurantii fructus immaturus and magnoliae officinalis cortex exerted therapeutic effects on STC via multi-ingredient, multi-target and multi-pathway mechanisms, thereby providing ideas and a theoretical basis for future basic research. The active ingredients naringenin and lignan, as well as the key target Akt and its related metabolites, deserves special attention.

The mechanism of Guishaozhenxian Tablet in the treatment of temporal lobe epilepsy based on network pharmacology and molecular docking

ZHAO Xin, HUANG Biyun, WU Dan, ZHANG Mei

Shandong Science. 2023, 36(3):  27-37.  doi:10.3976/j.issn.1002-4026.2023.03.004

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To study the mechanism of Guishaozhenxian Tablet in the treatment of temporal lobe epilepsy (TLE) based on network pharmacology. Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform was used to retrieve the active ingredients and action targets of Guishaozhenxian Tablet, and the standard gene was transformed using the UniProt database. The OMIM, GeneCards, and DrugBank databases were searched for disease targets related to TLE, and the intersection targets of Guishaozhenxian Tablet in the treatment of TLE were obtained using a Venn diagram. The medicinal herb-component-target network diagram was constructed using the Cytoscape 3.8.2 software, and the core components and key molecular targets were analyzed.Gene Ontology enrichment and the Kyoto encyclopedia of genes and genomes were used to analyze the biological processes and related pathways. The first three key targets and their corresponding top two core compounds were validated using molecular docking. In total, 127 active ingredients and 46 related targets were identified, with 14 ingredients, including β-sitosterol, quercetin, and kaempferol, playing a central role in 11 key targets such as CALM1, SCN5A, and GSK3B. The anti-TLE effect was primarily due to biological processes (regulation of membrane potential, response to drug, etc.), cell components (postsynaptic membrane, dendrites, etc.), molecular functions (channel activity, calmodulin binding, etc.), neuroactive ligand-receptor interaction, nicotine addiction, and other related pathways. Molecular docking results showed that CALM1, SCN5A, and GSK3B had good binding abilities with core compounds. Guishaozhenxian Tablet can reduce oxidative damage; protect neurons; affect ion channels and receptors, intracellular signal transduction, apoptosis, and synaptic structure; and exert anti-TLE effects via multi-components, multi-targets, and multi-pathway coordination.

Network pharmacology to explore the mechanism of Wangbi formula in the treatment of rheumatoid arthritis

WANG Yifan, ZHANG Yanyan, TIAN Caijun

Shandong Science. 2023, 36(3):  38-45.  doi:10.3976/j.issn.1002-4026.2023.03.005

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Based on the research methods of network pharmacology, we discuss the potential mechanism of Wangbi formula in the treatment of rheumatoid arthritis (RA) in this article. The chemical components and action targets of the Wangbi formula were extracted using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform. The RA-related targets were retrieved from the GeneCards database, the intersection targets of drugs and diseases were obtained using a Venn diagram, and the protein-protein interaction (PPI) network information was obtained using the STRING database. Moreover, the Cytoscape software was used to create the network diagram of drug-active ingredient-target-diseases and PPI, and the common targets were analyzed using Gene Ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) from the DAVID database. Furthermore, the Sybyl-x 2.1.1 software was used for molecular docking validation. Screening yielded 32 active ingredients and 99 related targets, and the core targets were found to be IL-6, TNF, ATK1, PTGS2, VEGFA, etc. The GO function enrichment analysis mainly involved biological processes, such as positive regulation of RNA polymerase II promoter transcription, whereas KEGG pathway enrichment analysis mainly involved TNF, T-cell receptor, toll-like receptor, osteoclast differentiation, and other signaling pathways. The molecular docking results revealed that the core components, such as kaempferol, triptolide, naringenin, kaempferoside, and prickly shank anthocyanin, demonstrated good binding activity with the core targets, such as IL-6, TNF, ATK1, PTGS2, and VEGFA. This study provided a preliminary explanation of the multicomponent and multitarget mechanisms that may underlie the Wangbi formula's potential mechanism of action in the treatment of RA.

New Materials

Environment-friendly high-efficiency CH₃NH₃PbI₃ perovskite solar cells fabrication based on green antisolvent method

MENG Jing, GAO Bowen

Shandong Science. 2023, 36(3):  46-52.  doi:10.3976/j.issn.1002-4026.2023.03.006

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The energy conversion efficiency of CH₃NH₃PbI₃ (MAPPbI₃) perovskite solar cells is closely related to the quality of the perovskite film. To obtain high quality perovskite films, the film preparation method and process were optimized. It was found that the green solvents, propylene glycol methyl ether acetate and glycerol, can promote nucleation of PbI₂ particles, provide heterogeneous nucleation sites for CH₃NH₃PbI₃ perovskite crystals, and thus facilitate the rapid growth of perovskite crystals. Compared to perovskite films treated with the common toxic solvent chlorobenzene, films treated with propylene glycol methyl ether acetate and glycerol have larger grain size, lower root-mean-square value, and greater surface roughness optimization. This can result in a uniform, full-coverage perovskite film that is close to the perovskite carrier diffusion length. The performance of devices under different treatment conditions was tested and it was found that compared to CH₃NH₃PbI₃ perovskite solar cells treated with chlorobenzene (energy conversion efficiency of 17.86%), the device treated with green solvent glycerol had the highest efficiency of 21.60%, which is an increase of nearly 21%. These experimental results have some reference value and guiding significance for researchers in this field to obtain environmentally friendly high-quality perovskite type solar cells in the future.

Three-dimensional characterization of inclusions in alloy steel using X-ray micro-CT computer tomo-graphy

SUN Fei, MENG Genglong, TIAN Linan, LI Qiumeng, LI Nan, LIU Long

Shandong Science. 2023, 36(3):  53-59.  doi:10.3976/j.issn.1002-4026.2023.03.007

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Inclusions have an impact on the fatigue strength and fatigue life of steel, but inclusions in large samples cannot be accurately imaged using X-ray micro computer tomo-graphy(X-ray micro-CT). This study provides a novel approach to obtain the three-dimensional morphology of inclusions in large steel samples. To realize the three-dimensional features of inclusions in large alloy samples, this study used a nonaqueous electrolysis method to obtain inclusions; then scanning electron microscopy was performed to observe and analyze the electrolyzed inclusions.Furthermore, the electrolyzed inclusions were aggregated into cylindrical samples and finally scanned with X-ray micro-CT to obtain their three-dimensional information, and the obtained dimensional data of the inclusions were statistically analyzed.

Properties of the Exfresh fiber and its fabrics

FENG Longlong, XIE Bingbing, ZHANG Ruiyun, LU Jian, YU Hao, WANG Yunhai

Shandong Science. 2023, 36(3):  60-68.  doi:10.3976/j.issn.1002-4026.2023.03.008

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The Exfresh fiber is a new type of modified acrylic fiber with fine denier and antibacterial properties; it is fabricated by adding an antibacterial agent to the spinning stock solution. The surface morphologies, mechanical properties, moisture absorption properties, specific resistance, friction properties, and curling properties of the Exfresh and ordinary acrylic fibers were tested and compared in this study. The elemental composition and chemical bonds of the two fibers were analyzed via X-ray photoelectron spectroscopy (XPS). Furthermore, the moisture-absorbing quick-drying and moisture-absorbing heat-generating properties of the Exfresh blended fabrics were tested. Results showed that the Exfresh fiber featured a circular cross-section, rough longitudinal surface and dense grooves as well as a low linear density, excellent mechanical properties, and high spinnability. Additionally, it has a lower specific resistance and higher friction coefficient than the ordinary acrylic fiber, thereby making it difficult to produce static electricity. Results of the XPS analysis showed that the added antibacterial agent was a quaternary ammonium salt. Additionally, the evaporation rate of an Exfresh fiber-blended fabric is bigger than 0.18 g/h, and its maximum moisture-absorbing heat-generating temperature rise is bigger than 4 ℃. Moreover, it exhibits excellent moisture-absorbing quick-drying and moisture-absorbing heat-generating properties, and can be used to develop multifunctional fabrics.

Comparison of structure and properties of EKS and acrylic fibers

XIE Bingbing, FENG Longlong, ZHANG Ruiyun, FANG Bin, WU Zhiping

Shandong Science. 2023, 36(3):  69-77.  doi:10.3976/j.issn.1002-4026.2023.03.009

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EKS fiber is a subacrylate fiber with significant hygroscopic-heating properties. In this study, the surface morphologies of EKS and acrylic fibers were compared, and their mechanical properties, friction properties, specific resistance, curling properties, moisture absorption and liberation properties, and hygroscopic-heating properties were tested and analyzed. The results showed that compared with the acrylic fiber, the EKS fiber featured a circular cross section and rough longitudinal structure as well as low breaking strength, friction coefficient, specific resistance and curl rate; moreover, it featured a high linear density, elongation at break, and moisture recovery rate. With the initial absorption rate and liberation rate being 0.39% min^-1 and 8.94% min^-1, respectively, the moisture absorption and liberation rates of the EKS fiber decreased exponentially with time, and the time required to achieve the absorption and liberation balance was longer than that for the acrylic fiber. The EKS fiber exhibited good hygroscopic-heating properties with a maximum hygroscopic-heating value of 8.2 ℃, which was 4.7 ℃ higher than that for the acrylic fiber.

Traffic and Transportation

Electric vehicle pickup and delivery based on link recharging and time windows

CHEN Qing, XU Xiaoming

Shandong Science. 2023, 36(3):  78-89.  doi:10.3976/j.issn.1002-4026.2023.03.010

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In this paper, the electric vehicles pickup and delivery problem considering link recharging and time windows was studied. Aims to minimize the total travel distance of vehicles, considering the constraints of vehicle capacity, time windows and battery capacity, etc., to determine a group of optimal vehicle routes. The problem is formulated as a mixed integer linear programming model; a variable neighborhood search algorithm is proposed to solve it. Numerical instances are used to verify the model properties and algorithm performance. The results show that the proposed algorithm is only 0.08% worse than the commercial solver CPLEX in small scale instances; however, in large scale instances, the algorithm can obtain high quality feasible solutions in the specified time, in contrast to the CPLEX.

Path planning for material transportation by combining mountain road and freight ropeway

QIN Jian, ZHANG Feikai, LIU Chen, XIA Yongjun

Shandong Science. 2023, 36(3):  90-99.  doi:10.3976/j.issn.1002-4026.2023.03.011

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Path planning for material transportation is the fundamental work for constructing power transmission line in complex terrain areas. Such paths generally comprise road and ropeway transportation paths. Based on the digital elevation model and Dijkstra algorithm, this study proposed a combined material transportation path planning algorithm for road and ropeway. Using the fast search method of no-load ropeway transportation path based on parabola, a load ropeway transportation path optimization based on catenary was implemented. Then, the road transportation path was optimally searched using Dijkstra algorithm, and the coordinated planning of road and ropeway transportation paths was conducted. The proposed algorithm was applied to the material transportation path planning of an ultra-high voltage transmission line's towers. Results showed that the combined ropeway and road transportation paths can effectively shorten the design period of material transportation path and improve the efficiency of construction material transportation.

Exploring the traffic state identification of highway based on gantry data

LIU Chunsheng, CAO Rong, WANG Xiaohan, ZHAO Heran, JIA Jianmin

Shandong Science. 2023, 36(3):  100-107.  doi:10.3976/j.issn.1002-4026.2023.03.012

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To thoroughly investigate the traffic state of highways, Jiqing Highway was selected as the study case. By mining the gantry data, a two-stage clustering algorithm combining k-means and density-based special clustering of applications with noise (DBSCAN) algorithms were proposed. The method was used to identify vehicles entering the service area and driving abnormally. Subsequently, the filtered vehicle records were extracted to realize a traffic state index weighted by the vehicle type to analyze the traffic state of the highway in terms of spatiotemporal dimensions. Results indicate that the two-stage clustering algorithm performs very well in the identification. The traffic state index indicated three periods when the highway is defined as congested during 7:00—20:00. Furthermore, it accurately identifies the congested sections of the highway. Moreover, it shows out that the mixed rate of large vehicles and the degree of traffic congestion in a section have a close positive correlation. Finally, according to the evaluation index, the traffic state of the Jiqing Highway is divided into four levels, which provides technical support for the traffic authorities to evaluate and manage the highway sections.

Long-term performance maintenance decisions for asphalt pavements based on reinforcement learning

HOU Mingye, WANG Xiaoyang, XU Qingjie, YANG Bo, WANG Xiaofeng

Shandong Science. 2023, 36(3):  108-114.  doi:10.3976/j.issn.1002-4026.2023.03.013

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To address the huge data analysis problem in the decision-making for long-term road performance maintenance, this paper introduces the deep deterministic policy gradient (DDPG) reinforcement learning model in the maintenance decision analysis. A set of scientific and effective decision-making methods for long-term performance maintenance of asphalt pavements has been established through machine learning. These methods can improve road performance and make effective use of maintenance funds. Compared with the deep Q-learning network and Q-Learning algorithms, the DDPG algorithm requires less sampling data, converges faster, performs better, and can effectively improve the evaluation efficiency of the road service performance. Therefore, the proposed model plays an important role in the development of multi-objective maintenance decision-making for asphalt pavements.

Analysis of factors influencing the traffic economic benefits of rural roads in Henan Province

SHAN Fei, ZHU Yakun, NIE Shigang, WU Xu

Shandong Science. 2023, 36(3):  115-122.  doi:10.3976/j.issn.1002-4026.2023.03.014

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To effectively improve the traffic economic benefits of rural roads, it is crucial to quantitatively analyze the different impacts of their potential influencing factors. The current study took the rural roads of 1 791 townships across Henan Province between 2016 and 2020 as an example and selected 27 factors influencing the traffic economic benefits of rural highways from four dimensions: basic economy, transportation construction, transportation capacity, and safety and environmental protection. The partial proportional odds model was applied, and the results showed 22 significant factors of which 11 factors violated the parallel-lines assumption. Through the marginal effects of the model, further quantitative analysis of the effects of the significant factors on the traffic economic benefits of rural highways was conducted. Among the factors, the top six influencing factors were daily average travel intensity, road network density, average motor vehicle ownership per household, population density, daily average travel distance, and per capita consumption expenditure. The maximum values of their marginal effects exceeded 13%, indicating that travel demand, construction scale, and economic level had the most remarkable impact on traffic economic benefits. Other factors concerning rural highway operation service and safety and environmental protection had less impact (marginal effects were less than 11%). Based on the different effects observed, several corresponding development countermeasures are propounded to promote sound and rapid development in the traffic economy of rural highways.

Environment and Ecology

Molecular dynamics simulation and gas adsorption properties of CO₂/CH₄ adsorbed using Mg-MOF-74

XIE Yi, ZHANG Jing, SUN Jinqiang, LIU Xiaochan, YI Xibin, SUN Yongxing

Shandong Science. 2023, 36(3):  123-134.  doi:10.3976/j.issn.1002-4026.2023.03.015

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Natural gas is an environmentally friendly energy source that can be used in various chemical raw materials. However, the presence of CO₂ in natural gas has a significant impact on the heat value and transportation performance of natural gas. Therefore, effective CO₂ removal from natural gas is critical. In this study, Mg-MOF-74 was selected as an adsorbent and its effect on CO₂/CH₄ adsorption and separation performance was investigated using a molecular dynamics simulation method. Based on the simulation results, at certain pressure and temperature settings, CO₂ is more likely to bind to the metal sites of Mg-MOF-74 than CH₄. Moreover, Mg-MOF-74 exhibits a stronger interaction force with CO₂ gas, indicating a higher capacity for CO₂ adsorption. To verify the accuracy of the simulation results, Mg-MOF-74 was prepared and its CO₂/CH₄ adsorption performance was tested.The experiment results is consistent with the simulation,that proved Mg-MOF-74 is more attractive to CO₂.

Emergency process and effect of poly-Si-Fe shortened coagulation filtration

ZHANG Genyuan, HUANG Xin, FU Ying, TIAN Xi, YANG Yanting, WEN Jingjing

Shandong Science. 2023, 36(3):  135-142.  doi:10.3976/j.issn.1002-4026.2023.03.016

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In order to ensure the rapid, timely, and effective treatment of water pollution, based on the excellent coagulation effect of poly-Si-Fe(PSF) and the rapid precipitation performance of flocculation, and with simulated domestic sewage as the experimental water sample, we studied the flocculation and precipitation time parameters of the shortened coagulation precipitation process (shortened process) and their impacts on filtration through beaker experiments, compared the removal effects of PSF and polyaluminum chloride (PAC) under the shortened and conventional processes of coagulation filtration, and analyzed the flocs by scanning electron microscopy (SEM). Finally, we observed the treatment effect of the shortened process on actual domestic sewage. The results show that in the coagulation sedimentation experiment, the PSF shortened process with 2 min of flocculation and 3 min of precipitation can reach the pollutant removal level close to that of the conventional process. With a dosage of 0.162 mmol/L, the turbidity and average COD_Cr removal rate are 0.59% and 11.5%, respectively. In the actual water treatment experiment, when the dosage reaches 0.162 mmol/L, the removal efficiencies of turbidity and COD_Cr by the PSF shortened process are 27.88% and 11.11% higher than that by PAC shortened process respectively. In the filtration experiment, the filtered water quality of the PSF shortened process was stable, and the average COD_Cr removal rate reached about 85%, 7% higher than the PAC shortened process. The SEM picture shows that the flocculation of PSF in the shortened process has a more compact structure and larger particle size than PAC catkins, thus better flocculation and precipitation effect.