Bulletin of the Korean Chemical Society最新文献

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Cover Picture: Redox electrolyte reactions under water-in-salt conditions: A mini review (BKCS 9/2025) Jaeyoung Lee, Jinho Chang 封面图:水-盐条件下的氧化还原电解质反应:迷你综述(BKCS 9/2025
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2025-09-28 DOI: 10.1002/bkcs.12872
{"title":"Cover Picture: Redox electrolyte reactions under water-in-salt conditions: A mini review (BKCS 9/2025) Jaeyoung Lee, Jinho Chang","authors":"","doi":"10.1002/bkcs.12872","DOIUrl":"https://doi.org/10.1002/bkcs.12872","url":null,"abstract":"<p>The cover image illustrates the electrochemical cell in water-in-salt electrolytes (WISE), highlighting recent advances on redox electrolyte reactions under WISEs. By altering solvation structures, WISEs extend the electrochemical stability window and reshape the behavior of hydrogen/oxygen evolution, metal electrodeposition, halides, ferro/ferricyanide, and organic redox species (TEMPO, quinone, pyrazine). The review emphasizes how solvation-structure engineering governs stability, reversibility, and degradation. Details are in the article by Jaeyoung Lee, Jinho Chang.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"46 9","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.12872","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145181637","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}
引用次数: 0
Tyrosine-conjugated diethylene glycol (Tyr-EG2) as a small-molecule material for universal antifouling surface coatings 酪氨酸偶联二甘醇(Tyr-EG2)作为通用防污表面涂层的小分子材料
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2025-08-31 DOI: 10.1002/bkcs.70062
Yubin Hong, Suho Park, Jinwoo Lee, Daeun Chu, Daewha Hong
{"title":"Tyrosine-conjugated diethylene glycol (Tyr-EG2) as a small-molecule material for universal antifouling surface coatings","authors":"Yubin Hong,&nbsp;Suho Park,&nbsp;Jinwoo Lee,&nbsp;Daeun Chu,&nbsp;Daewha Hong","doi":"10.1002/bkcs.70062","DOIUrl":"https://doi.org/10.1002/bkcs.70062","url":null,"abstract":"<p>This paper reports the development of a universal antifouling coating based on a small molecule, tyrosine-conjugated diethylene glycol (Tyr-EG<sub>2</sub>). Tyrosine, a natural precursor in melanin biosynthesis, undergoes tyrosinase-catalyzed oxidation to initiate film formation on various surfaces. Building on this principle, Tyr-EG<sub>2</sub> was designed to form a melanin-mimetic poly(Tyr-EG<sub>2</sub>) film through enzymatic oxidation under mild aqueous conditions (pH 7.4). In contrast to polymeric systems composed of repeating ethylene glycol and catechol units, which often suffer from batch-to-batch variations owing to their high molecular weight and structural complexity, Tyr-EG<sub>2</sub> exhibits a well-defined, low molecular weight, which enables consistent synthesis. Moreover, compared with catechol, the phenol-based structure of Tyr-EG<sub>2</sub> provides enhanced resistance to auto-oxidation under ambient conditions. The resulting poly(Tyr-EG<sub>2</sub>) films exhibited excellent coating capabilities on a wide range of substrates, as well as antifouling properties, reducing nonspecific protein adsorption and marine organism adhesion. This simple, mild, and versatile strategy offers a practical platform for achieving antifouling coatings, which are required in the fields of biosensors, marine equipment, and medical devices.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"46 9","pages":"907-913"},"PeriodicalIF":2.2,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145181672","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}
引用次数: 0
Online nonaqueous capillary electrophoresis–mass spectrometry method for the simultaneous screening of synthetic organic dyes 在线非水毛细管电泳-质谱法同时筛选合成有机染料
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2025-08-29 DOI: 10.1002/bkcs.70059
Joon Yub Kwon, Yun-Cheol Na, Seong Ho Kang
{"title":"Online nonaqueous capillary electrophoresis–mass spectrometry method for the simultaneous screening of synthetic organic dyes","authors":"Joon Yub Kwon,&nbsp;Yun-Cheol Na,&nbsp;Seong Ho Kang","doi":"10.1002/bkcs.70059","DOIUrl":"https://doi.org/10.1002/bkcs.70059","url":null,"abstract":"<p>The increasing sophistication of handwriting forgery techniques highlights the need for reliable document authentication methods. This study reports an online nonaqueous capillary electrophoresis–mass spectrometry method for the simultaneous screening of several synthetic organic dyes, namely methylene blue, malachite green, crystal violet, methyl violet, Victoria blue basic oxide, and rhodamine B. All dyes were analyzed within 18 min under an electric field of 389 V/cm using a nonaqueous running buffer system (pH 4.5; 50 mM ammonium acetate and 850 mM acetic acid in 100% ethanol) and the single-ion monitoring scan mode for signal enhancement. Ink organic dyes in documents handwritten using commercial red and blue ballpoint pens were extracted with ethanol from pieces of paper created by punching and successfully identified using the developed method to validate its applicability to real forensic samples and demonstrate its suitability for the rapid and effective forensic ink analysis coupled with document authentication.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"46 9","pages":"882-886"},"PeriodicalIF":2.2,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.70059","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145181647","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}
引用次数: 0
A lipid droplet-selective fluorescent probe for real-time imaging and polarity sensing 一种用于实时成像和极性传感的脂滴选择性荧光探针
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2025-08-27 DOI: 10.1002/bkcs.70061
Yerim Lee, Bokyeong Hwang, Bingqing Sun, Hai Xu, Lei Liu, Juyoung Yoon
{"title":"A lipid droplet-selective fluorescent probe for real-time imaging and polarity sensing","authors":"Yerim Lee,&nbsp;Bokyeong Hwang,&nbsp;Bingqing Sun,&nbsp;Hai Xu,&nbsp;Lei Liu,&nbsp;Juyoung Yoon","doi":"10.1002/bkcs.70061","DOIUrl":"https://doi.org/10.1002/bkcs.70061","url":null,"abstract":"<p>Lipid droplets (LDs) are dynamic organelles involved in lipid storage and metabolism, interacting with other organelles to maintain cellular homeostasis. Changes in LD number, size, or polarity are linked to metabolic disorders such as fatty liver disease, diabetes, and drug-induced liver injury. Fluorescence imaging is a sensitive, non-invasive method for monitoring LD dynamics in living systems. However, many existing LD-targeting dyes lack the specificity and functionality required to track real-time changes in the lipid microenvironment. Recent advances in environment-sensitive fluorophores, particularly those using excited-state intramolecular proton transfer, offer promising tools for visualizing LD behavior and detecting early hepatic steatosis. In this study, probe <b>1</b> demonstrated high lipid selectivity, excellent biocompatibility, and pronounced polarity sensitivity, enabling real-time visualization of LD dynamics and early-stage hepatic steatosis detection in living cells. Its photophysical behavior and selectivity were analyzed using density functional theory (DFT), time-dependent DFT, and confocal laser scanning microscopy.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"46 9","pages":"859-866"},"PeriodicalIF":2.2,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.70061","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145181570","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}
引用次数: 0
Structure–property relationships in noncentrosymmetric solid-state materials 非中心对称固态材料的结构-性能关系
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2025-08-27 DOI: 10.1002/bkcs.70058
Yeongseop Kim, Youngbin Chae, Hyungjin Lim, Kang Min Ok
{"title":"Structure–property relationships in noncentrosymmetric solid-state materials","authors":"Yeongseop Kim,&nbsp;Youngbin Chae,&nbsp;Hyungjin Lim,&nbsp;Kang Min Ok","doi":"10.1002/bkcs.70058","DOIUrl":"https://doi.org/10.1002/bkcs.70058","url":null,"abstract":"<p>Noncentrosymmetric (NCS) solid-state materials play a vital role in modern photonic and optoelectronic technologies attributable to their ability to exhibit second-order nonlinear optical (NLO) phenomena such as second-harmonic generation (SHG), the bulk photovoltaic effect (BPVE), and directionally selective photoluminescence. The design of such materials requires a nuanced understanding of how structural asymmetry at the atomic and molecular levels translates into macroscopic physical properties. This tutorial review introduces a selection of representative NCS compounds—CsScP<sub>2</sub>S<sub>7</sub>, [Zn(pvb)<sub>2</sub>]·(DMF) (pvb = <i>trans</i>-2-(4-pyridyl)-4-vinylbenzoate), (4AMPY)(MA)Ge<sub>2</sub>I<sub>7</sub> (4AMPY = 4-(aminomethyl)pyridinium; MA = methylammonium), and (MIPA)<sub>2</sub>PbI<sub>4</sub> (MIPA = <i>N</i>-methyliodopropylammonium)—each synthesized via distinct routes, including solid-state reaction, hydrothermal synthesis, and solution-phase crystallization. Through structural analyses, we illustrate how features such as asymmetric coordination geometries, layered or chain-type connectivity, and the incorporation of polar organic cations govern key functional behaviors. By systematically correlating synthetic strategies, crystallographic features, and physical responses such as SHG efficiency, optical anisotropy, and photoreactivity, we highlight the critical role of structural design in achieving desirable NLO and optoelectronic performance. This review serves as an accessible guide for students and early-career researchers, offering both theoretical foundations and practical insights into the rational design of NCS materials through solid-state chemistry.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"46 9","pages":"846-858"},"PeriodicalIF":2.2,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.70058","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145181571","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}
引用次数: 0
Redox electrolyte reactions under water-in-salt conditions: A mini review 盐水条件下的氧化还原电解质反应:综述
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2025-08-21 DOI: 10.1002/bkcs.70057
Jaeyoung Lee, Jinho Chang
{"title":"Redox electrolyte reactions under water-in-salt conditions: A mini review","authors":"Jaeyoung Lee,&nbsp;Jinho Chang","doi":"10.1002/bkcs.70057","DOIUrl":"https://doi.org/10.1002/bkcs.70057","url":null,"abstract":"<p>This review explores the electrochemical behavior of various redox electrolytes in water-in-salt electrolytes (WISEs), a class of highly concentrated salt electrolytes—mainly composed of LiTFSI—that significantly expand the electrochemical window in aqueous systems. In addition to the hydrogen evolution reaction and the oxygen evolution reaction, the review covers the electrochemical behavior in electrodeposition of metals, halides, ferri/ferrocyanide, and several organic redox electrolytes (TEMPO, Quinone, and Pyrazine) in WISEs. The influence of highly concentrated salt electrolytes on solvation structures and their impact on the stability, reversibility, and degradation mechanisms of these redox-active species are discussed, emphasizing the impact of solvation structure transitions on the electrochemical nature of various redox electrolytes.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"46 9","pages":"867-881"},"PeriodicalIF":2.2,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145181537","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}
引用次数: 0
Cover Picture: Protease-associated enzyme-linked immunosorbent assay for detecting matrix metalloproteinase-9 (BKCS 8/2025) Saodat Nurulloeva, Yeon-Ju Lee, Hana Cho, Dong-Sik Shin 封面图:蛋白酶相关酶联免疫吸附法检测基质金属蛋白酶-9 (BKCS 8/2025
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2025-08-20 DOI: 10.1002/bkcs.12870
{"title":"Cover Picture: Protease-associated enzyme-linked immunosorbent assay for detecting matrix metalloproteinase-9 (BKCS 8/2025) Saodat Nurulloeva, Yeon-Ju Lee, Hana Cho, Dong-Sik Shin","authors":"","doi":"10.1002/bkcs.12870","DOIUrl":"https://doi.org/10.1002/bkcs.12870","url":null,"abstract":"<p>The cover image depicts a protease-associated enzyme-linked immunosorbent assay using biotinylated α-chymotrypsin (α-CTB) to detect matrix metalloproteinase-9. A fluorogenic peptide substrate emits fluorescence upon enzymatic cleavage, enabling sensitive quantification. The image illustrates the α-CTB-based fluorescence assay, highlighting its enhanced sensitivity. Details are in the article by Saodat Nurulloeva, Yeon-Ju Lee, Hana Cho, and Dong-Sik Shin. Details are in the article by Saodat Nurulloeva, Yeon-Ju Lee, Hana Cho, Dong-Sik Shin.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"46 8","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.12870","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144881477","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}
引用次数: 0
Ultrafast time-resolved fluorescence for probing vibrational wave packets in excited-state dynamics 用于探测激发态动力学中振动波包的超快时间分辨荧光
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2025-08-03 DOI: 10.1002/bkcs.70054
Munnyon Kim, Wooseok Heo, Taiha Joo
{"title":"Ultrafast time-resolved fluorescence for probing vibrational wave packets in excited-state dynamics","authors":"Munnyon Kim,&nbsp;Wooseok Heo,&nbsp;Taiha Joo","doi":"10.1002/bkcs.70054","DOIUrl":"https://doi.org/10.1002/bkcs.70054","url":null,"abstract":"<p>Advances in time-resolved spectroscopy have greatly enhanced our ability to observe ultrafast processes in chemical and physical systems. Femtosecond spectroscopies enable the initiation and real-time observation of coherent nuclear motions. The coherent vibrational spectrum (CVS), obtained from the propagation of nuclear wave packets (NWPs), serves as a powerful tool for probing the nature of chemical processes, including potential energy surfaces and structural dynamics. Time-resolved fluorescence (TF) is a classical technique for studying excited-state dynamics. By recording spontaneous emission, TF offers the unique advantage of selectively detecting emitting species. Continued improvements in time resolution have expanded the capabilities of TF beyond simple population kinetics to include direct observation of ultrafast coherent phenomena and structural changes. Modern TF apparatus based on fluorescence upconversion can now achieve time resolutions of 30 fs, allowing detection of NWP motions. Moreover, because TF-derived CVS reflects only excited-state processes, its integration with quantum chemical calculations enables more accurate and detailed interpretations of excited-state molecular dynamics. In this review, we present the development of high time-resolution TF, including techniques and apparatus for achieving time resolutions as short as 30 fs, suitable for capturing NWP dynamics. We also provide a brief theoretical overview of TF, along with approaches for calculating NWPs using quantum chemical and molecular dynamics simulations. Two application examples are discussed. First, in the photoexcitation of coumarin 153 to the Franck–Condon region of the S<sub>1</sub> state, the feasibility of recording NWP motions by TF is demonstrated. The experimental and calculated CVS from vibrational displacements show good agreement. Second, TF is used to investigate the excited-state intramolecular proton transfer (ESIPT) dynamics in 10-hydroxybenzo[h]quinoline (HBQ). Because HBQ undergoes ultrafast ESIPT in &lt;20 fs, TF captures the CVS of the product, whose amplitudes and phases reflect the potential energy surfaces associated with the chemical reaction. Combined with quantum chemical calculations and molecular dynamics simulations, TF provides a detailed picture of the ESIPT process. Further development of TF toward even higher time resolution of ~20 fs, extending into the fingerprint region, holds great promise for capturing comprehensive vibrational spectra and time-resolved structural changes during chemical reactions.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"46 9","pages":"834-845"},"PeriodicalIF":2.2,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145181504","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}
引用次数: 0
Discrimination of omega-3 fatty acid oil forms by combining NMR spectroscopy with artificial intelligence 结合核磁共振光谱与人工智能技术鉴别omega-3脂肪酸油形态
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2025-07-31 DOI: 10.1002/bkcs.70056
Neulhwi Yeo, Jung Min Han, Mi Gang Kim, Jin Young Kim, Hyojin Cho, Seon Yeong Lee, Joong-Hyuck Auh, Byung Hee Kim, Sangdoo Ahn
{"title":"Discrimination of omega-3 fatty acid oil forms by combining NMR spectroscopy with artificial intelligence","authors":"Neulhwi Yeo,&nbsp;Jung Min Han,&nbsp;Mi Gang Kim,&nbsp;Jin Young Kim,&nbsp;Hyojin Cho,&nbsp;Seon Yeong Lee,&nbsp;Joong-Hyuck Auh,&nbsp;Byung Hee Kim,&nbsp;Sangdoo Ahn","doi":"10.1002/bkcs.70056","DOIUrl":"https://doi.org/10.1002/bkcs.70056","url":null,"abstract":"<p>This study presents an approach for discriminating omega-3 fatty acid forms using proton nuclear magnetic resonance (<sup>1</sup>H-NMR) spectroscopy combined with machine learning and deep learning techniques. A total of 90 samples, comprising triglyceride, re-esterified triglyceride, and ethyl ester forms, were analyzed. Principal component analysis–linear discriminant analysis, support vector machine (SVM), artificial neural network (ANN), and one-dimensional convolutional neural network (1D CNN) models were applied using binned spectral data. In contrast, a two-dimensional convolutional neural network (2D CNN) was constructed using spectral images. To prevent overfitting and optimize model hyperparameters, early stopping, cross-validation, and Bayesian optimization were used across the different machine learning and deep learning models. The 1D and 2D CNN models both achieved 100% accuracy on the training and test sets, while the SVM and ANN models yielded slightly lower but still excellent performance, with a test accuracy of 94.4%. Model interpretability was enhanced through SHapley Additive exPlanations and Gradient-weighted Class Activation Mapping, which identified critical spectral regions associated with classification decisions. These results demonstrate that the integration of artificial intelligence techniques with <sup>1</sup>H-NMR spectroscopy enables accurate, interpretable discrimination of omega-3 fatty acid forms, offering a promising strategy for supplement authentication and quality control.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"46 9","pages":"899-906"},"PeriodicalIF":2.2,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.70056","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145181674","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}
引用次数: 0
Integrative analysis framework for discerning oscillatory signals associated with molecular vibrations from time-resolved X-ray scattering data 从时间分辨x射线散射数据中识别与分子振动相关的振荡信号的综合分析框架
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2025-07-31 DOI: 10.1002/bkcs.70055
Jaeseok Kim, Hyunwoo Jeong, Jong Goo Kim
{"title":"Integrative analysis framework for discerning oscillatory signals associated with molecular vibrations from time-resolved X-ray scattering data","authors":"Jaeseok Kim,&nbsp;Hyunwoo Jeong,&nbsp;Jong Goo Kim","doi":"10.1002/bkcs.70055","DOIUrl":"https://doi.org/10.1002/bkcs.70055","url":null,"abstract":"<p>Understanding the fundamental motions of molecules, particularly vibrational motions, is essential for elucidating chemical reaction mechanisms. Time-resolved X-ray scattering (TRXS) has emerged as a powerful technique for investigating molecular vibrations, as it simultaneously provides both temporal and spatial information on vibrational modes. However, visualizing these vibrations via TRXS remains challenging due to technical limitations in achieving a high signal-to-noise ratio (SNR) and temporal resolution, making it difficult to resolve subtle oscillatory signals arising from molecular vibrations. Here, we present an integrative analysis framework developed to efficiently extract oscillatory signals from TRXS data and verify their association with molecular vibrations. The framework comprises two key steps: the extraction of oscillatory signals using singular spectrum analysis (SSA) and posterior structural analysis to assess the physical relevance of the extracted signals. By applying this scheme to simulated TRXS datasets, we demonstrate that it identifies oscillatory signals embedded in the data more effectively than conventional Fourier transform analysis, even under low SNR conditions. Furthermore, the structural analysis step effectively discriminates physically irrelevant components, such as harmonic and combination frequencies, and high-frequency artifacts from signals corresponding to the fundamental frequencies of molecular vibrations. The proposed data analysis framework is expected to advance studies of molecular vibrations and wavepacket dynamics using TRXS, ultimately providing deeper insights into the ultrafast reaction dynamics.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"46 9","pages":"887-898"},"PeriodicalIF":2.2,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145181673","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}
引用次数: 0
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