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Porphyrin-Grafted Poly(ethylene terephthalate) as a Reusable and Highly Selective Colorimetric Probe for Mercuric Ion Contaminants in Aqueous Samples

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ACS Applied Materials and Interfaces 2024年第30期16卷 39195-39205页

作者： Atayde, Eduardo C. Takenaka, Yasumasa Abe, Hideki Wu, Ming-Rou Wu, Kevin C.-W. Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Department of Chemistry National Tsing Hua University Department of Chemical Engineering National Taiwan University Bioplastic Research Team RIKEN Center for Sustainable Resource Science Department of Chemical Engineering and Materials Science Yuan Ze University Department of Chemical Engineering Chung Yuan Christian University

Heavy metals are the most hazardous water pollutants, with severe health and environmental consequences. Among these, mercuric (Hg2+) ions are known to cause detrimental health issues in both humans and aquatic life. ... 详细信息

Heavy metals are the most hazardous water pollutants, with severe health and environmental consequences. Among these, mercuric (Hg²⁺) ions are known to cause detrimental health issues in both humans and aquatic life. Due to this, several analytical techniques have been devised to detect and quantify the amount of this ion. However, most of these require advanced instrumentation, prolonged analysis time, and sample preparation. In this study, a low-cost and highly reusable colorimetric probe was developed by grafting porphyrin to poly(ethylene terephthalate) sheets using an oxazoline polymer as covalent adhesive. Upon exposure to trace amounts of Hg²⁺ in solution, the fabricated material visually transitioned from faint brownish pink to green by the complexation mechanism. Additionally, the transparency of this probe allowed the quantitative spectrophotometric determination of the Hg²⁺ concentration in aqueous samples. It was also shown that the material is highly stable, which can be reused for more than 50 times without significant decline in its performance, hence, making it suitable for the onsite monitoring of mercuric ion contamination in different bodies of water. © 2024 The Authors. Published by American chemical Society.

关键词： colorimetric probe mercuric ion oxazoline PET porphyrin

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Lignin-based polyurethane composites enhanced with hydroxyapatite for controlled drug delivery and potential cellular scaffold applications

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Polymer Composites 2024年第16期45卷 15159-15172页

作者： Nugroho, Roshid Adi Saputra, Ozi Adi Pradita, Agung Lucky Fajar, Al Bukhori Nur Wibowo, Fajar Rakhman Department of Chemistry Faculty of Mathematics and Natural Sciences Universitas Sebelas Maret Central Java Surakarta Indonesia Sustainable Chemical Science and Technology Taiwan International Graduate Program Academia Sinica Taipei Taiwan Institute of Chemistry Academia Sinica Taipei Taiwan Department of Chemical Engineering Collage of Engineering National Taiwan University Taipei Taiwan

Polymer technology has rapidly advanced across diverse domains, particularly in biomedical applications. Among various polymers, polyurethane (PU) hold great potential in developing biomaterials such as biomedical scaffold and drug delivery. In this study, we have innovatively engineered eco-friendly polyurethane using lignin, a sustainable bio-polyol derived from oil palm empty fruit bunches. To enhance the physicochemical properties of the PU, we have incorporated hydroxyapatite (HA) into the composites. The inclusion of HA has led to notable improvements in crucial properties such as density, porosity, and water absorption, making these composites ideal candidates for tissue regeneration scaffolds. Furthermore, to assess their biomedical applicability in drug delivery and cell scaffolding, we have employed the quercetin drug model. The results revealed a sustained kinetic release behavior within the polyurethane/hydroxyapatite (PU/HA) composites, showcasing their potential for controlled drug delivery applications. Moreover, cytotoxicity assays conducted using neuro-2a cell models demonstrated the non-cytotoxic nature of both PU and PU/HA composites. This finding holds significant implications for biomedical applications, indicating that these composites offer biocompatible platforms for tissue engineering and regenerative medicine endeavors. The ability of these composites to support cell viability underscores their potential for a wide range of biomedical applications, including neural tissue engineering and drug delivery systems targeting brain diseases. These findings pave the way for the development of innovative and sustainable biomaterials with diverse biomedical applications. Highlights: An eco-friendly polyurethane has been engineered by harnessing liginin-derived oil palm empty fruit bunches. Incorporation of hydroxyapaptite enhance the physical properties of polyurethane. Controlled kinetic drug release is one of polyurethane/hydroxyapatite (PU/HA) com

关键词： Fruits

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Enhancing chemical synthesis: a two-stage deep neural network for predicting feasible reaction conditions

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Journal of Cheminformatics 2024年第1期16卷 11页

作者： Chen, Lung-Yi Li, Yi-Pei Department of Chemical Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan Taiwan International Graduate Program on Sustainable Chemical Science and Technology (TIGP-SCST) No. 128 Sec. 2 Academia Road Taipei 11529 Taiwan

In the field of chemical synthesis planning, the accurate recommendation of reaction conditions is essential for achieving successful outcomes. This work introduces an innovative deep learning approach designed to address the complex task of predicting appropriate reagents, solvents, and reaction temperatures for chemical reactions. Our proposed methodology combines a multi-label classification model with a ranking model to offer tailored reaction condition recommendations based on relevance scores derived from anticipated product yields. To tackle the challenge of limited data for unfavorable reaction contexts, we employed the technique of hard negative sampling to generate reaction conditions that might be mistakenly classified as suitable, forcing the model to refine its decision boundaries, especially in challenging cases. Our developed model excels in proposing conditions where an exact match to the recorded solvents and reagents is found within the top-10 predictions 73% of the time. It also predicts temperatures within ± 20 ^∘C of the recorded temperature in 89% of test cases. Notably, the model demonstrates its capacity to recommend multiple viable reaction conditions, with accuracy varying based on the availability of condition records associated with each reaction. What sets this model apart is its ability to suggest alternative reaction conditions beyond the constraints of the dataset. This underscores its potential to inspire innovative approaches in chemical research, presenting a compelling opportunity for advancing chemical synthesis planning and elevating the field of reaction engineering. Scientific contribution: The combination of multi-label classification and ranking models provides tailored recommendations for reaction conditions based on the reaction yields. A novel approach is presented to address the issue of data scarcity in negative reaction conditions through data augmentation. Graphical Abstract: [Figure not available: see fullt

关键词： Multi-label classification Multi-task modeling Reaction condition Recommendation system

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In situ interphase engineering for all-solid-state Li batteries: a case study on the LiNi0.5Mn1.5O4/Li0.33La0.55TiO3 composite cathode guided by ab initio calculations

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Journal of Materials Chemistry A 2024年第16期12卷 9438-9453页

作者： Lin, Che-An Ihrig, Martin Kung, Kuan-Chen Chen, Hsiang-Ching Finsterbusch, Martin Guillon, Olivier Lin, Shih-Kang Department of Materials Science and Engineering National Cheng Kung University Tainan70101 Taiwan Department of Chemical Engineering National Taiwan University of Science and Technology Taipei106 Taiwan Forschungszentrum Jülich GmbH Jülich52425 Germany Research Center National Cheng Kung University Tainan70101 Taiwan Program on Smart and Sustainable Manufacturing Academy of Innovative Semiconductor and Sustainable Manufacturing National Cheng Kung University Tainan70101 Taiwan Core Facility Center National Cheng Kung University Tainan70101 Taiwan

The sinterability and interfacial stability issues in the composite cathode have been the main bottlenecks of oxide-based all-solid-state Li battery development. The interfacial reaction between the electrode and electrolyte plays an important role in the sinterability and interfacial stability of a composite cathode. A suitable interfacial reaction can not only improve the sinterability by providing an additional driving force for chemical bond formation, but it can also stabilize the electrode/electrolyte interface by forming interfacial reaction products which remain stable during operation of the cell. In this work, a suitable dopant that can induce the formation of the desired interphase between the LiNi0.5Mn1.5O4 cathode and Li0.33La0.55TiO3 electrolyte was obtained through ab inito computational screening. Experimental verification was carried out by field-assisted sintering technology/spark plasma sintering (FAST/SPS) for obtaining mechanically stable composite cathode pellets and heat treatment for inducing the interfacial reaction. The dopant identified by computation was proven to induce the in situ formation of a stable protective layer. A successful method of simultaneously improving sinterability and interfacial stability in an oxide-based composite cathode is demonstrated in this work. © 2024 The Royal Society of Chemistry.

关键词： Spark plasma sintering

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AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry

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Journal of Cheminformatics 2024年第1期16卷 74页

作者： Chen, Lung-Yi Li, Yi-Pei Department of Chemical Engineering National Taiwan University Taiwan International Graduate Program on Sustainable Chemical Science and Technology (TIGP-SCST)

Abstract: This paper presents AutoTemplate, an innovative data preprocessing protocol, addressing the crucial need for high-quality chemical reaction datasets in the realm of machine learning applications in organic chemistry. Recent advances in artificial intelligence have expanded the application of machine learning in chemistry, particularly in yield prediction, retrosynthesis, and reaction condition prediction. However, the effectiveness of these models hinges on the integrity of chemical reaction datasets, which are often plagued by inconsistencies like missing reactants, incorrect atom mappings, and outright erroneous reactions. AutoTemplate introduces a two-stage approach to refine these datasets. The first stage involves extracting meaningful reaction transformation rules and formulating generic reaction templates using a simplified SMARTS representation. This simplification broadens the applicability of templates across various chemical reactions. The second stage is template-guided reaction curation, where these templates are systematically applied to validate and correct the reaction data. This process effectively amends missing reactant information, rectifies atom-mapping errors, and eliminates incorrect data entries. A standout feature of AutoTemplate is its capability to concurrently identify and correct false chemical reactions. It operates on the premise that most reactions in datasets are accurate, using these as templates to guide the correction of flawed entries. The protocol demonstrates its efficacy across a range of chemical reactions, significantly enhancing dataset quality. This advancement provides a more robust foundation for developing reliable machine learning models in chemistry, thereby improving the accuracy of forward and retrosynthetic predictions. AutoTemplate marks a significant progression in the preprocessing of chemical reaction datasets, bridging a vital gap and facilitating more precise and efficient machine learning applicati

关键词： Atom-to-atom mapping Data preprocessing Reaction data curation Reaction template

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Active loading of cyanine 5.5 derivatives into liposomes for deep self-quenching and their applications in deep tissue imaging

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Sensors and Diagnostics 2024年第6期3卷 1028-1038页

作者： Chen, Chong-Yan Jian, Cheng-Bang Gao, Hua-De Yu, Xu-En Chang, Yuan-Chih Leong, Shwee Khuan Shie, Jiun-Jie Lee, Hsien-Ming Institute of Chemistry Academia Sinica Taipei 11529 Taiwan Nano Science and Technology Program Taiwan International Graduate Program Academia Sinica and National Taiwan University Taipei 11529 Taiwan Department of Chemistry National Taiwan University Taipei 10617 Taiwan Institute of Biological Chemistry Academia Sinica Taipei 11529 Taiwan Academia Sinica Cryo-EM Center Academia Sinica Taipei 11529 Taiwan Sustainable Chemical Science & Technology Taiwan International Graduate Program Academia Sinica Taipei 11529 Taiwan Department of Applied Chemistry National Yang Ming Chiao Tung University (NYCU) Hsinchu 30050 Taiwan

Visualizing liposome release profiles in small animals is important for evaluating the pharmacokinetic influence of vesicles. Encapsulating near-infrared (NIR) fluorescent dyes to visualize and report liposomal cargo release in vivo, which necessitates high encapsulation with deep self-quenching, is highly desirable in advanced (such as targeting or trigger-release) liposome development. However, passive loading of NIR dyes usually yields low encapsulation efficiencies (1-5%), causing significant wastage and cost-ineffectiveness while using expensive NIR fluorescent dyes. It would be highly beneficial if an active loading method, which typically has an encapsulation efficiency of nearly 100%, is developed. This research describes an active loading approach for two cyanine 5.5 (Cy5.5) derivatives. We discovered that using ammonium sucrose octasulfate (ASO) as a trapping agent allows for nearly 100% encapsulation for both Cy5.5 dyes, accompanied by the formation of nanoprecipitates inside the liposome, as evidenced by cryogenic electron microscopy. Fluorescence spectroscopy confirmed deep fluorescence self-quenching after active loading and a 60-100-fold fluorescence enhancement upon full content release via liposome rupture. Cellular uptake experiments showed that the fluorescence of Cy5.5-loaded liposomes recovered and plateaued after 9 hours of incubation with cells. In vivo fluorescence imaging (IVIS) demonstrated the same fluorescence activation in tumor-bearing mice intratumorally injected with the liposome. We believe that the developed active loading method will enable Cy5.5-loaded liposomes to be a deep tissue-compatible and cost-effective NIR fluorescence release-reporting platform. © 2024 RSC.

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Advances in data-independent acquisition mass spectrometry towards comprehensive digital proteome landscape

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Mass Spectrometry Reviews 2023年第6期42卷 2324-2348页

作者： Kitata, Reta Birhanu Yang, Jhih-Ci Chen, Yu-Ju Institute of Chemistry Academia Sinica Taipei Taiwan Sustainable Chemical Science and Technology Taiwan International Graduate Program Academia Sinica and National Yang Ming Chiao Tung University Taipei Taiwan Department of Applied Chemistry National Yang Ming Chiao Tung University Hsinchu Taiwan Department of Chemistry National Taiwan University Taipei Taiwan

The data-independent acquisition mass spectrometry (DIA-MS) has rapidly evolved as a powerful alternative for highly reproducible proteome profiling with a unique strength of generating permanent digital maps for retrospective analysis of biological systems. Recent advancements in data analysis software tools for the complex DIA-MS/MS spectra coupled to fast MS scanning speed and high mass accuracy have greatly expanded the sensitivity and coverage of DIA-based proteomics profiling. Here, we review the evolution of the DIA-MS techniques, from earlier proof-of-principle of parallel fragmentation of all-ions or ions in selected m/z range, the sequential window acquisition of all theoretical mass spectra (SWATH-MS) to latest innovations, recent development in computation algorithms for data informatics, and auxiliary tools and advanced instrumentation to enhance the performance of DIA-MS. We further summarize recent applications of DIA-MS and experimentally-derived as well as in silico spectra library resources for large-scale profiling to facilitate biomarker discovery and drug development in human diseases with emphasis on the proteomic profiling coverage. Toward next-generation DIA-MS for clinical proteomics, we outline the challenges in processing multi-dimensional DIA data set and large-scale clinical proteomics, and continuing need in higher profiling coverage and sensitivity. © 2022 The Authors. Mass Spectrometry Reviews published by John Wiley & Sons Ltd.

关键词： Mass spectrometry

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Environmentally-friendly alkaline ionized water pretreatment and hydrolysis of macroalga via microwave-assisted heating to improve monosaccharide yield for bioethanol production

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Process Safety and Environmental Protection 2024年 189卷 702-713页

作者： Chen, Wei-Hsin Liu, Li-Xuan Khoo, Kuan Shiong Sheen, Herng-Kuang Kwon, Eilhann E. Saravanakumar, Ayyadurai Chang, Jo-Shu Department of Aeronautics and Astronautics National Cheng Kung University Tainan701 Taiwan Research Center for Smart Sustainable Circular Economy Tunghai University Taichung407 Taiwan Department of Mechanical Engineering National Chin-Yi University of Technology Taichung411 Taiwan International Master Degree Program on Energy National Cheng Kung University Tainan701 Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University Taoyuan Taiwan Sugar Business Division Taiwan Sugar Corporation Taiwan701 Taiwan Department of Earth Resources and Environmental Engineering Hanyang University Seoul04763 Korea Republic of Directorate of Research SRM Institute of Science and Technology Chengalpattu District Tamil Nadu Kattankulathur603203 India Department of Chemical Engineering and Materials Science College of Engineering Tunghai University Taichung Taiwan Department of Chemical Engineering National Cheng Kung University Tainan Taiwan

This study synthesizes three sequential steps: pretreatment, acid hydrolysis, and enzyme hydrolysis for bioethanol and hydrochar production from macroalga Gracilaria. The Taguchi method is employed separately in each step to optimize relevant operating factors, aiming to maximize the monosaccharide yield. During pretreatment, environmentally friendly alkaline ionized water is utilized as it does not contain chemical additives. Afterward, microwave-assisted hydrolysis is adopted to enhance the monosaccharide yield of the macroalga for bioenergy production. The results show that the total sugar of Gracilaria undergoing acid hydrolysis alone is 28.72 g‧L−1. The total sugar content after alkaline pretreatment followed by acid hydrolysis is 32.64 g‧L−1, and it increases to 34.76 g‧L−1 after adding enzymes. Meanwhile, the higher heating value of Gracilaria increases from 10.884 MJ‧kg−1 to 12.620 MJ‧kg−1 after undergoing alkaline pretreatment. After the acid and enzyme hydrolysis processes, it increases to 15.164 MJ‧kg−1. The solid biofuel's calorific value increases by 39 % from the three-stage processes. The liquid product combined with Saccharomyces cerevisiae can produce bioethanol, while the produced hydrochar can be used as a solid fuel. This research promotes the development of macroalgal biomass for energy and environmental applications, thereby advancing the circular bioeconomy. © 2024 The Institution of chemical Engineers

关键词： Ethanol

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Biomass-Based Discrete Furan Oligomers as Materials for Electrochromic Devices

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ACS sustainable Chemistry and Engineering 2024年第1期12卷 459-469页

作者： Atayde, Eduardo C. Fong, Guan-Lun Yeh, Jyun-Yi Matsagar, Babasaheb M. Wang, Yu-Cheng Chen, De-Chian Peng, Chi-How Li, Yi-Pei Yamauchi, Yusuke Ho, Kuo-Chuan Wu, Kevin C.-W. Molecular Science and Technology Program Taiwan International Graduate Program (TIGP-MST) Academia Sinica No. 128 Sec. 2 Academia Road Taipei 11529 Taiwan Department of Chemistry National Tsing Hua University No. 101 Sec. 2 Kuang-Fu Road Hsinchu 30013 Taiwan Department of Chemical Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan Sustainable Chemical Science and Technology Program Taiwan International Graduate Program (TIGP-SCST) Academia Sinica No. 128 Sec. 2 Academia Road Taipei 11529 Taiwan School of Chemical Engineering and Australian Institute for Bioengineering and Nanotechnology (AIBN) The University of Queensl Brisbane 4072 QLD Australia Department of Materials Process Engineering Graduate School of Engineering Nagoya University Nagoya 464-8603 Japan Institute of Polymer Science and Engineering National Taiwan University No.1 Sec. 4 Roosevelt Rd. Taipei 10617 Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University No. 135 Yuandong Rd. Taoyuan 320 Taiwan

Electrochromic devices (ECDs) are materials that can undergo reversible changes in transmittance when exposed to different applied potentials. While many conjugated heterocyclic oligomers, such as oligothiophenes, have been developed for this purpose, there is no reported study on the use of discrete oligomeric furans as ECD materials. In this work, we introduce a furan trimer that can be utilized as a discrete electrochromic material, which transitions from light yellow to red and has a very high coloration efficiency of 1940 cm²/C at 507 nm. We propose that the reversible π-stack formation of the oligomer radical cations is behind this phenomenon, as evidenced by both experimental and computational results. The derivability of this oligomer from biomass and its facile synthesis make it an interesting alternative for other existing organic electrochromic materials. © 2023 American chemical Society

关键词： electrochromism furan oligomer hydroxyalkylation−alkylation reaction solvatochromism π-stacks

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Pentagon-Containing Doublet Graphene Fragments with Edge-Dependent Spin/Charge Distribution

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Chinese Journal of Chemistry 2022年第21期40卷 2525-2530页

作者： Zongcheng Gong Qin Xiang Ke Li Zhuofan Xu Jinlian Hu Yong Ni Sota Sato Zhe Sun Institute of Molecular Plus Departmentof ChemistryTianjin University92 Weijin RoadTianjin 300072China Department of Chemistry Southern University of Science and TechnologyShenzhenGuangdong 518055China Department of Applied Chemistry Integrated Molecular Structure Analysis LaboratorySocial Cooperation ProgramThe University of Tokyo113-8654Japan Haihe Laboratoryof Sustainable Chemical Transformations Tianjin 300192China

The synthesis of stable open-shell hydrocarbon system comprising of pentagon defects and zigzag edges remains unexplored,which can be considered as model compounds for unraveling the spin-localized states in graphene *** concise synthetic approaches,twoπ-extended fluorenyl radicals were synthesized and isolated in their crystalline state.X-ray crystallographic analysis and studies on the magnetic,optical and electrochemical properties of neutral and charged species have revealed an interesting edge-dependence of the spin/charge distribution,that is,the spin and charge distribution shifted from the pentagon defects to the zigzag edges with the elongation of *** phenomenon was unprecedented for hydrocarbon radicals and can be rationalized by the recovery of Clar Sextets in the dominant resonance ***,one of the radicals exhibited exceptional stability in air-saturated solutions with the half-life time up to 260 d,thus providing opportunities for the applications as electronic materials.

关键词： Radicals Graphene edge structure Fluorenyl radical Conjugation Clar Sextets

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