IF 19.1 1区化学

Chem Pub Date : 2025-04-10 DOI: 10.1016/j.chempr.2024.10.027

Md. Ataur Rahman , Md. Shahjahan , Yaqing Zhang , Rihan Wu , Elad Harel

{"title":"Chemical space-property predictor model of perovskite materials by high-throughput synthesis and artificial neural networks","authors":"Md. Ataur Rahman , Md. Shahjahan , Yaqing Zhang , Rihan Wu , Elad Harel","doi":"10.1016/j.chempr.2024.10.027","DOIUrl":"10.1016/j.chempr.2024.10.027","url":null,"abstract":"<div><div>Lead-halide perovskites exhibit highly tunable optical properties, making them suitable for applications in photovoltaics and optoelectronics. Although considerable effort has gone into the development of methods that accurately predict the optical properties of perovskite materials based on structure, the reverse—predicting composition from optical data—is far less explored. In this study, high-throughput approaches were employed to synthesize and spectroscopically analyze a wide array of perovskites composed of mono-halide, di-halide, and tri-halides with a general formula, MA<sub>x</sub>Cs<sub>1−x</sub>Pb(Cl<sub>x</sub>Br<sub>y</sub>I<sub>1−x−y</sub>)<sub>3</sub>. The spectroscopic data were used to train an artificial neural network (ANN)-based chemical space-property predictor model designed to work with multiple responses and multiple predictors. The model predicted the chemical composition of perovskites from terahertz (THz) Raman spectroscopic data with approximately 85% accuracy. When the dataset also incorporated UV-visible spectroscopic data, the accuracy increased to nearly 92%. This study opens the possibility of real-time monitoring and defect detection, degradation analysis, and streamlined material selection and optimization of perovskite materials in industrial production.</div></div>","PeriodicalId":268,"journal":{"name":"Chem","volume":"11 4","pages":"Article 102360"},"PeriodicalIF":19.1,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142783066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Live bacterial chemistry in biomedicine

IF 19.1 1区化学

Chem Pub Date : 2025-04-10 DOI: 10.1016/j.chempr.2025.102436

Senfeng Zhao , Qian Chen , Qimanguli Saiding , Soohwan An , Zhuoming Zhou , Na Kong , Yujing J. Heng , Reza Abdi , Wei Tao

{"title":"Live bacterial chemistry in biomedicine","authors":"Senfeng Zhao , Qian Chen , Qimanguli Saiding , Soohwan An , Zhuoming Zhou , Na Kong , Yujing J. Heng , Reza Abdi , Wei Tao","doi":"10.1016/j.chempr.2025.102436","DOIUrl":"10.1016/j.chempr.2025.102436","url":null,"abstract":"<div><div>Live bacteria-based living materials have gained unprecedented attention in the biomedical landscape due to their natural host compatibility and unique dynamic accommodation. In recent decades, the strategic application of live bacteria has yielded revolutionary biomedical outcomes that standardized methods cannot achieve. However, misusing live bacteria may lead to infections, toxicity, or even biochemical dangers for patients. Fortunately, bacteria’s nature as single-celled organisms with relatively well-defined chemical compositions is advantageous. Leveraging our deep understanding of live bacterial chemistry and using chemical tools for management allows us to customize live bacterial behaviors and functions on demand. In this perspective, we will summarize the programmable chemical sites on live bacteria and the potential physical, chemical, or biological functions achievable through chemical engineering. We will focus on chemical approaches to live bacteria-based biomedicine to discuss and highlight how a more defined application of engineered live bacteria concepts could accelerate future clinical transformation.</div></div>","PeriodicalId":268,"journal":{"name":"Chem","volume":"11 4","pages":"Article 102436"},"PeriodicalIF":19.1,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776225","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Pilot-scale reductive catalytic depolymerization of lignin: Challenges and guidelines

IF 19.1 1区化学

Chem Pub Date : 2025-04-10 DOI: 10.1016/j.chempr.2025.102525

Brent Daelemans , Paul Jusner , Balaji Sridharan , Miet Van Dael , Kelly Servaes , Karolien Vanbroekhoven , Elias Feghali

引用次数: 0

Drinking water purification using metal-organic frameworks: Removal of disinfection by-products 利用金属有机框架净化饮用水：去除消毒副产品

IF 19.1 1区化学

Chem Pub Date : 2025-04-10 DOI: 10.1016/j.chempr.2024.10.023

Gabriel Sanchez-Cano , Pablo Cristobal-Cueto , Lydia Saez , Antonio Lastra , Ana Martin-Calvo , Juan José Gutiérrez-Sevillano , Sofía Calero , Sara Rojas , Patricia Horcajada

{"title":"Drinking water purification using metal-organic frameworks: Removal of disinfection by-products","authors":"Gabriel Sanchez-Cano , Pablo Cristobal-Cueto , Lydia Saez , Antonio Lastra , Ana Martin-Calvo , Juan José Gutiérrez-Sevillano , Sofía Calero , Sara Rojas , Patricia Horcajada","doi":"10.1016/j.chempr.2024.10.023","DOIUrl":"10.1016/j.chempr.2024.10.023","url":null,"abstract":"<div><div>Water disinfection is one of the most challenging processes for public health. Nevertheless, this process can generate inorganic by-products (chlorite [ClO<sub>2</sub><sup>−</sup>] and chlorate [ClO<sub>3</sub><sup>−</sup>]) associated with human diseases. Recently, the European Union established a permissible maximum concentration of 0.25 mg⋅L<sup>−1</sup> for both oxyanions in drinking water; thus, the existing technologies have to be adapted. Here, the earliest use of metal-organic frameworks (MOFs) in the elimination of the disinfection by-products ClO<sub>2</sub><sup>−</sup> and ClO<sub>3</sub><sup>−</sup> from fresh water is presented. Among the Fe-MOFs proposed, the robust MIL-88B-NH<sub>2</sub> demonstrated exceptional oxyanions elimination capacities (100% and 30% of ClO<sub>2</sub><sup>−</sup> and ClO<sub>3</sub><sup>−</sup> in 1 and 5 min, respectively). Based on these results, a continuous-flow device based on MIL-88B-NH<sub>2</sub> was tested under simulated realistic conditions, achieving high oxyanions elimination capacities, and the reusability of the system was demonstrated. This pioneering work opens new perspectives in the implementation of MOFs in real drinking water treatment plants (DWTPs).</div></div>","PeriodicalId":268,"journal":{"name":"Chem","volume":"11 4","pages":"Article 102356"},"PeriodicalIF":19.1,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142678749","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Rapid access to 3-substituted bicyclo[1.1.1]pentanes

IF 23.5 1区化学

Chem Pub Date : 2025-04-08 DOI: 10.1016/j.chempr.2025.102537

Katherine I. Burton, David W.C. MacMillan

引用次数: 0

Functional liquid layer enabled superior performance of air purification filter

IF 23.5 1区化学

Chem Pub Date : 2025-04-04 DOI: 10.1016/j.chempr.2025.102526

Qifei Wang, Yuheng Sheng, Xiaowei Song, Yuchen Qiu, Xiao Li, Chao Shang, Yang Wang, Jihong Yu

{"title":"Functional liquid layer enabled superior performance of air purification filter","authors":"Qifei Wang, Yuheng Sheng, Xiaowei Song, Yuchen Qiu, Xiao Li, Chao Shang, Yang Wang, Jihong Yu","doi":"10.1016/j.chempr.2025.102526","DOIUrl":"https://doi.org/10.1016/j.chempr.2025.102526","url":null,"abstract":"Particulate air contaminations adversely impact the public and have thereby prompted the development of air purification systems. Herein, we show a novel liquid-mediated purification system (LMS) based on a core-shell liquid-mediated membrane filter for high-efficient capture of almost all hazardous airborne particles. This system overcomes the unavoidable instability and fouling/clogging problems of conventional filtering systems, driven by unstable surface attractive sites (e.g., electrostatic charges). The optimized liquid layer in LMS (e.g., glycerol) affords strong surface tension effect and high particle detachment energy to enable an integrated three-step particle-capturing process (particle attraction, adhesion, and retention), achieving an overall outperforming filtration efficiency over 99% without resistance increase within 3 months usage. Such a liquid-interface-guided purification strategy performs judicious combinability and adjustability with the liquid layer acting as the primary filtering layer, promoting the development of universal, highly effective, environmentally friendly, and cost-effective air purification.","PeriodicalId":268,"journal":{"name":"Chem","volume":"34 1","pages":""},"PeriodicalIF":23.5,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Molecule-resolvable SERSome for metabolic profiling

IF 23.5 1区化学

Chem Pub Date : 2025-04-04 DOI: 10.1016/j.chempr.2025.102528

Xinyuan Bi, Xiaohang Qian, Bingsen Xue, Miao Zhang, Shuyu Liu, Haoran Chen, Cheng Jin, Huidong Tang, Jian Ye

{"title":"Molecule-resolvable SERSome for metabolic profiling","authors":"Xinyuan Bi, Xiaohang Qian, Bingsen Xue, Miao Zhang, Shuyu Liu, Haoran Chen, Cheng Jin, Huidong Tang, Jian Ye","doi":"10.1016/j.chempr.2025.102528","DOIUrl":"https://doi.org/10.1016/j.chempr.2025.102528","url":null,"abstract":"Multiplexed detection is a challenging yet essential task in analytical chemistry, especially for complex systems. Surface-enhanced Raman spectroscopy (SERS) is a promising analytical tool due to its molecular fingerprinting capability, sensitivity, low cost, and tractability. Considering the molecular profusion and diversity, SERSome, namely, spectral set, facilitates robust detection but is still challenged by spectral overlapping-induced uncertainty of molecular assignment and multiplexed quantification. Herein, we introduce molecule-resolvable (MORE) SERSome, identifying specific analytes contributing to the complex SERS spectra, which are then used in spectral decomposition for multiplexed analysis. Taking metabolic profiling for Alzheimer’s disease as a proof of concept, ten metabolites are screened in human serum. A deep-learning model enables accurate and rapid diagnosis, achieving an area under the receiver operating characteristic curve as high as 91.5%. Comparing with conventional methods, MORE SERSome presents a methodological advancement in multiplexed detection with strong potential for general applications and fundamental research in analytical chemistry.","PeriodicalId":268,"journal":{"name":"Chem","volume":"183 1","pages":""},"PeriodicalIF":23.5,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776224","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Rapid generation of hypervariable chemical libraries

IF 23.5 1区化学

Chem Pub Date : 2025-04-04 DOI: 10.1016/j.chempr.2025.102501

John S. Albin, Gha Young Lee, Corey Johnson, Dimuthu A. Vithanage, Wayne Vuong, Bradley L. Pentelute

引用次数: 0

Stable and responsive atropisomerism around a carbon–iodine bond

IF 23.5 1区化学

Chem Pub Date : 2025-04-04 DOI: 10.1016/j.chempr.2025.102527

Shohei Abe, Jun Kikuchi, Arimasa Matsumoto, Naohiko Yoshikai

引用次数: 0

A programmable modular robot for the synthesis of molecular machines

IF 23.5 1区化学

Chem Pub Date : 2025-03-31 DOI: 10.1016/j.chempr.2025.102504

Robert Rauschen, Jean-François Ayme, Bartosz M. Matysiak, Dean Thomas, Leroy Cronin

{"title":"A programmable modular robot for the synthesis of molecular machines","authors":"Robert Rauschen, Jean-François Ayme, Bartosz M. Matysiak, Dean Thomas, Leroy Cronin","doi":"10.1016/j.chempr.2025.102504","DOIUrl":"https://doi.org/10.1016/j.chempr.2025.102504","url":null,"abstract":"The assembly of molecular nanomachines using atomically precise manipulations promises to enable nanotechnology with unprecedented architectural features and exquisite functional properties. However, this future is critically limited by the ability to autonomously manufacture nanomachines, with current efforts being heavily labor intensive. A system is needed to program and assemble matter under digital control, unifying molecular nanotechnology and macroscale chemical processes. Herein, we present a universal chemical robotic synthesis platform (Chemputer) that produces functional molecular machines. By integrating autonomous feedback through on-line NMR and liquid chromatography, a divergent four-step synthesis and purification of molecular rotaxane architectures are achieved. The synthetic sequence averaged 800 base steps over 60 h, affording products on an analytical scale for feasibility studies. While standardizing rotaxane synthesis enhances reliability and reproducibility, our workflow addresses two bottlenecks in autonomous synthesis: yield determination (via on-line <sup>1</sup>H NMR) and product purification via multiple column chromatography techniques (silica gel and size exclusion).","PeriodicalId":268,"journal":{"name":"Chem","volume":"15 1","pages":""},"PeriodicalIF":23.5,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737282","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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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