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Regulating Integrin β1 to Restore Gonadotropin-Releasing Hormone-Tanycyte Unit Function in Polycystic Ovary Syndrome-Related Hypothalamic Dysregulation. 调节整合素β1在多囊卵巢综合征相关下丘脑失调中恢复促性腺激素释放激素- tanya细胞单位功能。
IF 11 1区 综合性期刊
Research Pub Date : 2025-02-19 eCollection Date: 2025-01-01 DOI: 10.34133/research.0619
Yu Wang, Xiaoyu Tong, Yan Xiao, Yicong Wang, Wei Hu, Wenhan Lu, Yuning Chen, Jiajia Li, Wenhao Gao, Hongru Gao, Yicheng Tian, Sizhe Dai, Yi Feng
{"title":"Regulating Integrin β1 to Restore Gonadotropin-Releasing Hormone-Tanycyte Unit Function in Polycystic Ovary Syndrome-Related Hypothalamic Dysregulation.","authors":"Yu Wang, Xiaoyu Tong, Yan Xiao, Yicong Wang, Wei Hu, Wenhan Lu, Yuning Chen, Jiajia Li, Wenhao Gao, Hongru Gao, Yicheng Tian, Sizhe Dai, Yi Feng","doi":"10.34133/research.0619","DOIUrl":"10.34133/research.0619","url":null,"abstract":"<p><p>Excessive gonadotropin-releasing hormone (GnRH) is considered to be an initiating factor in the etiology of polycystic ovary syndrome (PCOS). GnRH neuronal axons terminate at the hypothalamic arcuate nucleus and median eminence, where tanycytes, specialized glial cells, have been proposed to modulate GnRH secretion through plasticity. However, the precise role of the \"GnRH-tanycyte unit\" during the pathological state of PCOS has not been thoroughly explored. In this study, we demonstrated the architecture and distribution of GnRH neurons and tanycytes. In PCOS-like mice, retracted tanycyte processes and dysregulated GnRH-tanycyte unit may create an environment conducive to the excessive secretion of GnRH and subsequent reproductive endocrine dysfunction. Mechanistically, excessive androgens impair hypothalamic neuroglial homeostasis by acting through the androgen receptor (AR) and its downstream target integrin β1 (Itgb1), thereby suppressing the FAK/TGF-βR1/Smad2 signaling pathway. Both selective deletion of <i>AR</i> and overexpression of <i>Itgb1</i> in tanycytes counteracted the detrimental effects of androgens, alleviating endocrine dysfunction. Collectively, this study highlights the alterations in the GnRH-tanycyte unit mediated by androgen/AR/Itgb1 signaling and provides a novel perspective for developing therapies for hypothalamic hormone secretion disorders by maintaining solid neuroglial structures in the brain.</p>","PeriodicalId":21120,"journal":{"name":"Research","volume":"8 ","pages":"0619"},"PeriodicalIF":11.0,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11836200/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143459298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Prioritization of Lipid Metabolism Targets for the Diagnosis and Treatment of Cardiovascular Diseases. 脂质代谢靶点在心血管疾病诊断和治疗中的优先级
IF 11 1区 综合性期刊
Research Pub Date : 2025-02-19 eCollection Date: 2025-01-01 DOI: 10.34133/research.0618
Zhihua Wang, Shuo Chen, Fanshun Zhang, Shamil Akhmedov, Jianping Weng, Suowen Xu
{"title":"Prioritization of Lipid Metabolism Targets for the Diagnosis and Treatment of Cardiovascular Diseases.","authors":"Zhihua Wang, Shuo Chen, Fanshun Zhang, Shamil Akhmedov, Jianping Weng, Suowen Xu","doi":"10.34133/research.0618","DOIUrl":"10.34133/research.0618","url":null,"abstract":"<p><p><b>Background:</b> Cardiovascular diseases (CVD) are a major global health issue strongly associated with altered lipid metabolism. However, lipid metabolism-related pharmacological targets remain limited, leaving the therapeutic challenge of residual lipid-associated cardiovascular risk. The purpose of this study is to identify potentially novel lipid metabolism-related genes by systematic genomic and phenomics analysis, with an aim to discovering potentially new therapeutic targets and diagnosis biomarkers for CVD. <b>Methods:</b> In this study, we conducted a comprehensive and multidimensional evaluation of 881 lipid metabolism-related genes. Using genome-wide association study (GWAS)-based mendelian randomization (MR) causal inference methods, we screened for genes causally linked to the occurrence and development of CVD. Further validation was performed through colocalization analysis in 2 independent cohorts. Then, we employed reverse screening using phenonome-wide association studies (PheWAS) and a drug target-drug association analysis. Finally, we integrated serum proteomic data to develop a machine learning model comprising 5 proteins for disease prediction. <b>Results:</b> Our initial screening yielded 54 genes causally linked to CVD. Colocalization analysis in validation cohorts prioritized this to 29 genes marked correlated with CVD. Comparison and interaction analysis identified 13 therapeutic targets with potential for treating CVD and its complications. A machine learning model incorporating 5 proteins for CVD prediction achieved a high accuracy of 96.1%, suggesting its potential as a diagnostic tool in clinical practice. <b>Conclusion:</b> This study comprehensively reveals the complex relationship between lipid metabolism regulatory targets and CVD. Our findings provide new insights into the pathogenesis of CVD and identify potential therapeutic targets and drugs for its treatment. Additionally, the machine learning model developed in this study offers a promising tool for the diagnosis and prediction of CVD, paving the way for future research and clinical applications.</p>","PeriodicalId":21120,"journal":{"name":"Research","volume":"8 ","pages":"0618"},"PeriodicalIF":11.0,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11836198/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143459295","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Maternal Milk Orchestrates the Development of Infant Gut Microbiota: Implications for Health and Future Research Directions. 母乳协调婴儿肠道微生物群的发育:对健康的影响和未来的研究方向。
IF 11 1区 综合性期刊
Research Pub Date : 2025-02-19 eCollection Date: 2025-01-01 DOI: 10.34133/research.0558
Ran Wang, Siyuan Sun, Qi Zhang, Guanglei Wu, Fazheng Ren, Juan Chen
{"title":"Maternal Milk Orchestrates the Development of Infant Gut Microbiota: Implications for Health and Future Research Directions.","authors":"Ran Wang, Siyuan Sun, Qi Zhang, Guanglei Wu, Fazheng Ren, Juan Chen","doi":"10.34133/research.0558","DOIUrl":"10.34133/research.0558","url":null,"abstract":"<p><p>Human breast milk serves as a vital source of nutrition for infants, and it also plays a critical role in shaping the infant gut microbiota and establishing intestinal homeostasis. This process substantially impacts immune function, neurodevelopment, and overall health. The noninvasive nature of breast milk collection makes it an ethical and accessible area for research, positioning it as a key focus for future studies. These future directions include the identification of novel bacteria combination, the establishment of comprehensive databases on infant microbiota, and the use of computational models to predict interactions between breast milk components and the gut microbiome. Additionally, the creation of diverse biological models and the establishment of infant stool banks will further enhance understanding of host-microbiome interactions and support disease prevention strategies.</p>","PeriodicalId":21120,"journal":{"name":"Research","volume":"8 ","pages":"0558"},"PeriodicalIF":11.0,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11836195/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143459289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Creating Ferroelectricity and Ultrahigh-Density Polar Skyrmion in Paraelectric Perovskite Oxide Monolayers by Moiré Engineering. 在准电性钙钛矿单层中制备铁电性和超高密度极性离子。
IF 11 1区 综合性期刊
Research Pub Date : 2025-02-17 eCollection Date: 2025-01-01 DOI: 10.34133/research.0621
Tao Xu, Tao Qian, Jiafei Pang, Jingtong Zhang, Sheng Li, Ri He, Jie Wang, Takahiro Shimada
{"title":"Creating Ferroelectricity and Ultrahigh-Density Polar Skyrmion in Paraelectric Perovskite Oxide Monolayers by Moiré Engineering.","authors":"Tao Xu, Tao Qian, Jiafei Pang, Jingtong Zhang, Sheng Li, Ri He, Jie Wang, Takahiro Shimada","doi":"10.34133/research.0621","DOIUrl":"10.34133/research.0621","url":null,"abstract":"<p><p>Atomic-scale polar topologies such as skyrmions offer important potential as technological paradigms for future electronic devices. Despite recent advances in the exploration of topological domains in complicated perovskite oxide superlattices, these exotic ferroic orders are unavoidably disrupted at the atomic scale due to intrinsic size effects. Here, based on first-principles calculations, we propose a new strategy to design robust ferroelectricity in atomically thin films by properly twisting 2 monolayers of centrosymmetric SrTiO<sub>3</sub>. Surprisingly, the emerged polarization vectors curl in the plane, forming a polar skyrmion lattice with each skyrmion as small as 1 nm, representing the highest polar skyrmion density to date. The emergent ferroelectricity originates from strong interlayer coupling effects and the resulting unique strain fields with obvious ion displacements, contributing to electric polarization comparable to that of PbTiO<sub>3</sub>. Moreover, we observe ultraflat bands (band width of less than 5 meV) at the valence band edge across a wide range of twist angles, which show widths that are smaller than those of common twisted bilayers of 2-dimensional materials. The present study not only overcomes the critical size limitation for ferroelectricity but also reveals a novel approach for achieving atomic-scale polar topologies, with important potential for applications in skyrmion-based ultrahigh-density memory technologies.</p>","PeriodicalId":21120,"journal":{"name":"Research","volume":"8 ","pages":"0621"},"PeriodicalIF":11.0,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11830887/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143441965","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
GEV Sod2 Powder: A Modified Product Based on Biovesicles Functioned in Air Pollution PM2.5-Induced Cardiopulmonary Injury. GEV钠粉:基于生物囊泡的改性产品在空气污染pm2.5致心肺损伤中的作用。
IF 11 1区 综合性期刊
Research Pub Date : 2025-02-13 eCollection Date: 2025-01-01 DOI: 10.34133/research.0609
Xiao Zhang, Xuan Ye, Yuling Xie, Zijiang Yang, Michail Spanos, Zilin Guo, YuXin Jin, Guoping Li, Zhiyong Lei, Raymond M Schiffelers, Joost P G Sluijter, Hongyun Wang, Huihua Chen, Junjie Xiao
{"title":"GEV <i><sup>Sod2</sup></i> Powder: A Modified Product Based on Biovesicles Functioned in Air Pollution PM2.5-Induced Cardiopulmonary Injury.","authors":"Xiao Zhang, Xuan Ye, Yuling Xie, Zijiang Yang, Michail Spanos, Zilin Guo, YuXin Jin, Guoping Li, Zhiyong Lei, Raymond M Schiffelers, Joost P G Sluijter, Hongyun Wang, Huihua Chen, Junjie Xiao","doi":"10.34133/research.0609","DOIUrl":"10.34133/research.0609","url":null,"abstract":"<p><p>The prevention of air pollution-related cardiopulmonary disorders has been largely overlooked despite its important burden. Extracellular vesicles (EVs) have shown great potential as carriers for drug delivery. However, the efficiency and effect of EVs derived from different sources on ambient fine particulate matter (PM2.5)-induced cardiopulmonary injury remain unknown. Using PM2.5-exposed cellular and mouse models, we investigated the prevention of air pollution-related cardiopulmonary injury via an innovative strategy based on EV delivery. By using a \"2-step\" method that combines bibliometric and bioinformatic analysis, we identified superoxide dismutase 2 (<i>Sod2</i>) as a potential target for PM2.5-induced injury. <i>Sod2</i>-overexpressing plasmid was constructed and loaded into human plasma-, bovine milk-, and fresh grape-derived EVs, ultimately obtaining modified nanoparticles including PEV <i><sup>Sod2</sup></i> , MEV <i><sup>Sod2</sup></i> , and GEV <i><sup>Sod2</sup></i> , respectively. GEV <i><sup>Sod2</sup></i> , especially its lyophilized GEV <i><sup>Sod2</sup></i> powder, exhibited superior protection against PM2.5-induced cardiopulmonary injury as compared to PEV <i><sup>Sod2</sup></i> and MEV <i><sup>Sod2</sup></i> . High-sensitivity structured illumination microscopy imaging and immunoblotting showed that GEV <i><sup>Sod2</sup></i> powder treatment altered lysosome positioning by reducing Rab-7 expression. Our findings support the use of fruit-derived EVs as a preferred candidate for nucleic acid delivery and disease treatment, which may facilitate the translation of treatments for cardiopulmonary injuries.</p>","PeriodicalId":21120,"journal":{"name":"Research","volume":"8 ","pages":"0609"},"PeriodicalIF":11.0,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11822167/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143415005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Nanozyme-Based Strategies against Bone Infection. 基于纳米酶的抗骨感染策略。
IF 11 1区 综合性期刊
Research Pub Date : 2025-02-11 eCollection Date: 2025-01-01 DOI: 10.34133/research.0605
Zhenyu Li, Guoqiang Jia, Zheng Su, Chen Zhu
{"title":"Nanozyme-Based Strategies against Bone Infection.","authors":"Zhenyu Li, Guoqiang Jia, Zheng Su, Chen Zhu","doi":"10.34133/research.0605","DOIUrl":"10.34133/research.0605","url":null,"abstract":"<p><p>Nanozymes are a class of nanomaterials that exhibit catalytic functions analogous to those of natural enzymes. They demonstrate considerable promise in the biomedical field, particularly in the treatment of bone infections, due to their distinctive physicochemical properties and adjustable catalytic activities. Bone infections (e.g., periprosthetic infections and osteomyelitis) are infections that are challenging to treat clinically. Traditional treatments often encounter issues related to drug resistance and suboptimal anti-infection outcomes. The advent of nanozymes has brought with it a new avenue of hope for the treatment of bone infections.</p>","PeriodicalId":21120,"journal":{"name":"Research","volume":"8 ","pages":"0605"},"PeriodicalIF":11.0,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11811343/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143399882","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Erratum to "Multifunctional GO Hybrid Hydrogel Scaffolds for Wound Healing". “伤口愈合的多功能氧化石墨烯混合水凝胶支架”的勘误。
IF 11 1区 综合性期刊
Research Pub Date : 2025-02-10 eCollection Date: 2025-01-01 DOI: 10.34133/research.0584
Xiaoya Ding, Yunru Yu, Chaoyu Yang, Dan Wu, Yuanjin Zhao
{"title":"Erratum to \"Multifunctional GO Hybrid Hydrogel Scaffolds for Wound Healing\".","authors":"Xiaoya Ding, Yunru Yu, Chaoyu Yang, Dan Wu, Yuanjin Zhao","doi":"10.34133/research.0584","DOIUrl":"10.34133/research.0584","url":null,"abstract":"<p><p>[This corrects the article DOI: 10.34133/2022/9850743.].</p>","PeriodicalId":21120,"journal":{"name":"Research","volume":"8 ","pages":"0584"},"PeriodicalIF":11.0,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11808245/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143391655","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Smart Contact Lenses: Disease Monitoring and Treatment. 智能隐形眼镜:疾病监测和治疗。
IF 11 1区 综合性期刊
Research Pub Date : 2025-02-10 eCollection Date: 2025-01-01 DOI: 10.34133/research.0611
Meidie Pan, Zhuohao Zhang, Luoran Shang
{"title":"Smart Contact Lenses: Disease Monitoring and Treatment.","authors":"Meidie Pan, Zhuohao Zhang, Luoran Shang","doi":"10.34133/research.0611","DOIUrl":"10.34133/research.0611","url":null,"abstract":"<p><p>Smart contact lenses (SCLs), an innovative evolution of conventional contact lenses, have recently attracted increasing attention for their substantial potential for use in the healthcare field. With advancements in materials science and medical technology, SCLs have integrated electronic information technology with biomedical engineering to enable the incorporation of various medical functionalities. Recent developments have focused on applying SCLs to provide intelligent, efficient, and personalized healthcare solutions in the surveillance, diagnosis, and treatment of chronic ocular surface inflammation, glaucoma, and diabetes complications.</p>","PeriodicalId":21120,"journal":{"name":"Research","volume":"8 ","pages":"0611"},"PeriodicalIF":11.0,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11808174/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143391656","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Bridging Biological Multiscale Structure and Biomimetic Ceramic Construction. 桥接生物多尺度结构与仿生陶瓷结构。
IF 11 1区 综合性期刊
Research Pub Date : 2025-02-10 eCollection Date: 2025-01-01 DOI: 10.34133/research.0588
Jingjiang Wei, Tianyu Yuan, Hang Ping, Fei Pan, Zhengyi Fu
{"title":"Bridging Biological Multiscale Structure and Biomimetic Ceramic Construction.","authors":"Jingjiang Wei, Tianyu Yuan, Hang Ping, Fei Pan, Zhengyi Fu","doi":"10.34133/research.0588","DOIUrl":"10.34133/research.0588","url":null,"abstract":"<p><p>The brittleness of traditional ceramics severely limits their application progress in engineering. The multiscale structural design of organisms can solve this problem, but it still lacks sufficient research and attention. The underlined main feature is the multiscale hierarchical structures composed of basic nano-microstructure units arranged in order, which is currently impossible to achieve through artificial synthesis driven by high temperatures. This perspective aims to bridge the gap between biostructural materials and biomimetic ceramics, highlighting the relationship between bioinspired structures and interfacial interaction of structure densification in biomimetic ceramics. Therefore, we could accomplish densification and ceramic development at room temperature, consequently correlating the structure, properties, and functions of materials and accelerating the development of the next generation of advanced functional ceramics.</p>","PeriodicalId":21120,"journal":{"name":"Research","volume":"8 ","pages":"0588"},"PeriodicalIF":11.0,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11808196/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143391654","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Development of an Efficient and Generalized MTSCAM Model to Predict Liquid Chromatography Retention Times of Organic Compounds. 一种预测有机化合物液相色谱保留时间的高效广义MTSCAM模型的建立。
IF 11 1区 综合性期刊
Research Pub Date : 2025-02-07 eCollection Date: 2025-01-01 DOI: 10.34133/research.0607
Mengdie Fan, Chenhui Sang, Hua Li, Yue Wei, Bin Zhang, Yang Xing, Jing Zhang, Jie Yin, Wei An, Bing Shao
{"title":"Development of an Efficient and Generalized MTSCAM Model to Predict Liquid Chromatography Retention Times of Organic Compounds.","authors":"Mengdie Fan, Chenhui Sang, Hua Li, Yue Wei, Bin Zhang, Yang Xing, Jing Zhang, Jie Yin, Wei An, Bing Shao","doi":"10.34133/research.0607","DOIUrl":"10.34133/research.0607","url":null,"abstract":"<p><p>Accurate prediction of liquid chromatographic retention times is becoming increasingly important in nontargeted screening applications. Traditional retention time approaches heavily rely on the use of standard compounds, which is limited by the speed of synthesis and manufacture of standard products, and is time-consuming and labor-intensive. Recently, machine learning and artificial intelligence algorithms have been applied to retention time prediction, which show unparalleled advantages over traditional experimental methods. However, existing retention time prediction methods usually suffer from the scarcity of comprehensive training datasets, sparsity of valid data, and lack of classification in datasets, resulting in poor generalization capability and accuracy. In this study, a dataset for 10,905 compounds was constructed including their retention times. Next, an innovative classification system was implemented, classifying 10,905 compounds into a 3-tier hierarchy across 141 classes, based on functional group weighting. Then, data augmentation was performed within each category using simplified molecular input line entry system (SMILES) enumeration combined with structural similarity expansion. Finally, by training the optimal quantitative structure-retention relationship (QSRR) models for each category of compounds and selecting the best-fitting model for prediction via discriminant analysis during the prediction period, a novel and universal high-throughput retention time prediction model was established. The results demonstrate that this model achieves an <i>R</i> <sup>2</sup> of 0.98 and an average prediction error of 23 s, outperforming currently published models. This study provides a scientific basis for high throughput and rapid prediction of unknown pollutants, data mining, nontargeted screening, etc.</p>","PeriodicalId":21120,"journal":{"name":"Research","volume":"8 ","pages":"0607"},"PeriodicalIF":11.0,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11803058/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143382949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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