Journal of The Chinese Chemical Society最新文献

{"title":"Preview: Journal of the Chinese Chemical Society 05/2025","authors":"","doi":"10.1002/jccs.70037","DOIUrl":"https://doi.org/10.1002/jccs.70037","url":null,"abstract":"","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 5","pages":"564"},"PeriodicalIF":1.6,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jccs.70037","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Contents and Masthead: Journal of the Chinese Chemical Society 5/2025","authors":"","doi":"10.1002/jccs.70038","DOIUrl":"https://doi.org/10.1002/jccs.70038","url":null,"abstract":"","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 5","pages":"442-448"},"PeriodicalIF":1.6,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jccs.70038","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949795","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cover: Journal of the Chinese Chemical Society 05/2025","authors":"","doi":"10.1002/jccs.70036","DOIUrl":"https://doi.org/10.1002/jccs.70036","url":null,"abstract":"<p><b>Focus of the figure:</b> Our study investigates the antibacterial properties of copper oxide (CuO) nanoparticles doped with zinc, titanium, and aluminum using the sol–gel method. Characterized by FESEM, FTIR, and XRD, the doped particles showed enhanced antibacterial activity. 8% aluminum additive achieved the highest antibacterial effect, significantly increasing bacterial inhibition against <i>E. coli</i> and <i>A. tumefaciens</i>. More details about this figure will be discussed by Dr. Çiğdem Oruç and her co-workers on pages 464–475 in this issue.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 5","pages":"441"},"PeriodicalIF":1.6,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jccs.70036","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949981","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Deep learning in vibrational spectroscopy: Benefits, limitations, and recent progress","authors":"Yalu Cai,&nbsp;Yuduan Lin,&nbsp;Honghao Cai,&nbsp;Hui Ni","doi":"10.1002/jccs.70031","DOIUrl":"https://doi.org/10.1002/jccs.70031","url":null,"abstract":"<p>Vibrational spectroscopy is a cornerstone in molecular analysis, offering detailed insights into chemical compositions and dynamics. Recent years have witnessed a paradigm shift with the integration of deep learning, which excels in automatically extracting intricate patterns from raw spectral data, bypassing traditional preprocessing steps. This synergy has significantly enhanced the precision and speed of applications ranging from material science to biomedical diagnostics. This review comprehensively explores the transformative impact of deep learning on vibrational spectroscopy modeling, emphasizing its superiority over traditional machine learning approaches. However, the interplay between vibrational spectroscopy and deep learning still presents significant challenges, including the demand for massive labeled datasets, the risk of overfitting, particularly with limited samples, and the inherently black-box nature of deep learning models. To address these challenges, this review highlights recent breakthroughs that leverage the unique synergy between the two fields. For instance, transfer learning enables knowledge transfer across spectral domains, mitigating the need for extensive labeled data. Generative adversarial networks synthetically expand datasets by capturing the complex patterns inherent in vibrational spectra. Physics-informed neural networks integrate spectroscopic principles directly into model architectures, bridging the gap between physical insights and data-driven approaches. Additionally, enhancing model interpretability through techniques like attention mechanisms and saliency mapping is critical for trustworthy deployment, especially in high-stakes applications where domain-specific insights from vibrational spectroscopy can guide and validate model predictions. This review not only encapsulates these advancements but also distills best practices for model development, emphasizing experimental design tailored to spectral data, hyperparameter tuning for robustness, and validation protocols that ensure reliability in cheminformatics. This review also provides an overview of the latest research and applications in vibrational spectroscopy over the past 2 years and offers insights into future directions for spectroscopic modeling in the face of big data challenges.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 6","pages":"611-626"},"PeriodicalIF":1.6,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Understanding the N2/H2O/CO2 reactions mechanism in extreme conditions using reactive molecular dynamic simulations","authors":"Aibin Wang,&nbsp;Simin Zhu,&nbsp;Xinyu Cao,&nbsp;Yong Li,&nbsp;Yinghui Li","doi":"10.1002/jccs.70013","DOIUrl":"https://doi.org/10.1002/jccs.70013","url":null,"abstract":"<p>In order to gain an atomistic-level understanding of the ternary mixtures of detonation gas molecular N₂, H₂O, and CO₂ under high temperatures and pressures, the reactive molecular dynamics simulation has been implemented with the help of the ReaxFF reaction force field. Results show that the ternary system will occur phase separation at low temperature under the same pressure by equations of state (EOS). The lower the external temperature under the same pressure or the higher the pressure under the same temperature is, the easier the carbon clusters exist.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 6","pages":"627-639"},"PeriodicalIF":1.6,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323709","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantitative laser-scanning lateral flow immunoassay of luteinizing hormone with a handheld analyzer","authors":"Yi-Xiu Tang,&nbsp;Yuen Yung Hui,&nbsp;An-Jie Liu,&nbsp;Wesley W.-W. Hsiao,&nbsp;Huan-Cheng Chang","doi":"10.1002/jccs.70024","DOIUrl":"https://doi.org/10.1002/jccs.70024","url":null,"abstract":"<p>Lateral flow immunoassay (LFIA) is a promising analytical tool for the rapid and sensitive diagnostics of health conditions and diseases. However, conventional LFIA generally provides only qualitative and semi-quantitative results. This report introduces a novel technique known as laser-scanning LFIA, along with a prototype handheld analyzer known as the quantitative mobile immunoanalyzer (QMIA), to enhance its quantitative capability and practicality. The method employs a stepper motor to move a green laser beam across the test strip, while two photodiodes detect the light scattered from the nitrocellulose membrane. By using control line intensities as internal standards, we validated the assays with luteinizing hormone (LH) test strips, which have a cut-off value of 25 mIU/mL. The validation demonstrated less than 20% variability at LH concentrations above 1 mIU/mL. The utility of the assays was further showcased through daily monitoring of urinary LH levels in male and female volunteers over the course of a month. The QMIA reader is compact, reliable, and user-friendly, offering distinct advantages over existing devices for at-home and point-of-care testing.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 6","pages":"693-701"},"PeriodicalIF":1.6,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323656","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cover: Journal of the Chinese Chemical Society 04/2025","authors":"","doi":"10.1002/jccs.70021","DOIUrl":"https://doi.org/10.1002/jccs.70021","url":null,"abstract":"<p><b>Focus of the figure:</b> This paper investigates 17 reactions involved in the combustion process of DEE, calculating harmonic and anharmonic reaction rate constants across a temperature range of 300–4000 K. The results indicate that in the majority of reactions, the disparity between the harmonic rate constants and the anharmonic rate constants widens with increasing temperature, and the anharmonic reaction rates align more closely with the experimental values. More details about this figure will be discussed by Dr. Li Yao and her co-workers on pages 374–389 in this issue.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 4","pages":"359"},"PeriodicalIF":1.6,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jccs.70021","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835809","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparison of the antimicrobial effects of zinc titanium and aluminum doped copper oxide nanoparticles produced under the same conditions","authors":"Mustafa Yılmaz,&nbsp;Şehrazat Yaren Aykut,&nbsp;Muhammed Kıyami Erdim,&nbsp;Ayşegül Çelik Bozdoğan,&nbsp;Günseli Kurt Gür,&nbsp;Çiğdem Oruç","doi":"10.1002/jccs.70016","DOIUrl":"https://doi.org/10.1002/jccs.70016","url":null,"abstract":"<p>The antibacterial nanoparticles have technological uses in many areas, from wall paint to clothing, from medicine to agriculture. Such copper oxide (CuO) nanoparticles can be easily produced by the sol–gel method. In this study, primarily pure CuO and CuO nanoparticles doped with 4%, 8%, 12%, and 16% zinc, titanium, and aluminum were produced by the sol–gel method. Field Emission Scanning Electron Microscopy (FESEM), Fourier transform infrared spectroscopy (FTIR) and x-ray diffraction (XRD) analyses of all produced nanoparticles were performed. The dimensions of pure CuO nanoparticles are approximately 50 nm, while the doped nanoparticles are approximately 80 nm. Bacterial cultivation was carried out using the nanoparticles that had been converted into tablets, with <i>Escherichia coli</i> and <i>Agrobacterium tumefaciens</i> as the test microorganisms. When disc diffusion test results were evaluated, it was generally observed that doping increased the antibacterial effect compared to pure CuO. The additives providing the antibacterial effect for <i>E. coli</i> caused the inhibition zones to grow at an average rate of Al (27%), Zn (15%), and TiO (6%), respectively. In <i>A. tumefaciens</i> bacteria, an increase was observed in the antibacterial effect inhibition zones with Al and Zn additives, while a decrease was observed with TiO additives. As a result, it was seen that CuO doping increased the antibacterial effect, and the best effect was Al doping. When all data were evaluated, the highest antibacterial effect was achieved with 8% Aluminum additive, resulting in a 34% increase in the inhibition diameter for <i>E. coli</i> and a 37% increase for <i>A. tumefaciens</i>.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 5","pages":"464-475"},"PeriodicalIF":1.6,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143950561","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preview: Journal of the Chinese Chemical Society 04/2025","authors":"","doi":"10.1002/jccs.70023","DOIUrl":"https://doi.org/10.1002/jccs.70023","url":null,"abstract":"","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 4","pages":"440"},"PeriodicalIF":1.6,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jccs.70023","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Contents and Masthead: Journal of the Chinese Chemical Society 4/2025","authors":"","doi":"10.1002/jccs.70022","DOIUrl":"https://doi.org/10.1002/jccs.70022","url":null,"abstract":"","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 4","pages":"360-366"},"PeriodicalIF":1.6,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jccs.70022","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}