jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lia R. Serrano | Trenton M. Peters-Clarke | Tabiwang N. Arrey | Eugen Damoc | Margaret Lea Robinson | Noah M. Lancaster | Evgenia Shishkova | C. Moss | Anna Pashkova | Pavel Sinitcyn | Dain R. Brademan | Scott T. Quarmby | Amelia C. Peterson | Martin Zeller | Daniel Hermanson | Hamish Stewart | Christian Hock | Alexander Makarov | Vlad Zabrouskov | Joshua J. Coon
Source: Molecular & Cellular Proteomics (article, 2024-04-03)
Field: Chemistry — Spectroscopy

The One Hour Human Proteome We describe deep analysis of the human proteome in less than 1 h. We achieve this expedited proteome characterization by leveraging state-of-the-art sample preparation, chromatographic separations, and data analysis tools, and by using the new Orbitrap Astral mass spectrometer equipped with a quadrupole mass filter, a high-field Orbitrap mass analyzer, and an asymmetric track lossless (Astral) mass analyzer. The system offers high tandem mass spectrometry acquisition speed of 200 Hz and detects hundreds of peptide sequences per second within data-independent acquisition or data-dependent acquisition modes of operation. The fast-switching capabilities of the new quadrupole complement the sensitivity and fast ion scanning of the Astral analyzer to enable narrow-bin data-independent analysis methods. Over a 30-min active chromatographic method consuming a total analysis time of 56 min, the Q-Orbitrap-Astral hybrid MS collects an average of 4319 MS<sup>1</sup> scans and 438,062 tandem mass spectrometry scans per run, producing 235,916 peptide sequences (1% false discovery rate). On average, each 30-min analysis achieved detection of 10,411 protein groups (1% false discovery rate). We conclude, with these results and alongside other recent reports, that the 1-h human proteome is within reach. Proteome ; Computational biology ; Human proteome project ; Chemistry ; Computer science ; Proteomics ; Biology ; Biochemistry ; Gene Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Machine Learning in Bioinformatics
Authors: Helena M. Dekker | Gerard J. Stroomberg | Aart J. van der Molen | Mathias Prokop
Source: Insights into Imaging (article, 2024-02-27)
Field: Materials Science — Materials Chemistry

Review of strategies to reduce the contamination of the water environment by gadolinium-based contrast agents Gadolinium-based contrast agents (GBCA) are essential for diagnostic MRI examinations. GBCA are only used in small quantities on a per-patient basis; however, the acquisition of contrast-enhanced MRI examinations worldwide results in the use of many thousands of litres of GBCA per year. Data shows that these GBCA are present in sewage water, surface water, and drinking water in many regions of the world. Therefore, there is growing concern regarding the environmental impact of GBCA because of their ubiquitous presence in the aquatic environment. To address the problem of GBCA in the water system as a whole, collaboration is necessary between all stakeholders, including the producers of GBCA, medical professionals and importantly, the consumers of drinking water, i.e. the patients. This paper aims to make healthcare professionals aware of the opportunity to take the lead in making informed decisions about the use of GBCA and provides an overview of the different options for action.In this paper, we first provide a summary on the metabolism and clinical use of GBCA, then the environmental fate and observations of GBCA, followed by measures to reduce the use of GBCA. The environmental impact of GBCA can be reduced by (1) measures focusing on the application of GBCA by means of weight-based contrast volume reduction, GBCA with higher relaxivity per mmol of Gd, contrast-enhancing sequences, and post-processing; and (2) measures that reduce the waste of GBCA, including the use of bulk packaging and collecting residues of GBCA at the point of application.Critical relevance statement This review aims to make healthcare professionals aware of the environmental impact of GBCA and the opportunity for them to take the lead in making informed decisions about GBCA use and the different options to reduce its environmental burden.Key points• Gadolinium-based contrast agents are found in sources of drinking water and constitute an environmental risk.• Radiologists have a wide spectrum of options to reduce GBCA use without compromising diagnostic quality.• Radiology can become more sustainable by adopting such measures in clinical practice. Gadolinium ; Medicine ; Neuroradiology ; Interventional radiology ; Radiology ; Materials science Lanthanide and Transition Metal Complexes ; Radioactive element chemistry and processing ; MRI in cancer diagnosis
Authors: Dijana Vitko | Wan-Fang Chou | Sara Nouri Golmaei | Joon‐Yong Lee | Chinmay Belthangady | John E. Blume | Jessica K. Chan | Guillermo Flores-Campuzano | Yuntao Hu | Manway Liu | Mark A. Marispini | Megan Mora | Saividya Ramaswamy | Purva Ranjan | Preston Williams | Robert J.X. Zawada | Philip Ma | Bruce E. Wilcox
Source: Journal of Proteome Research (article, 2024-01-15)
Field: Chemistry — Spectroscopy

timsTOF HT Improves Protein Identification and Quantitative Reproducibility for Deep Unbiased Plasma Protein Biomarker Discovery Mass spectrometry (MS) is a valuable tool for plasma proteome profiling and disease biomarker discovery. However, wide-ranging plasma protein concentrations, along with technical and biological variabilities, present significant challenges for deep and reproducible protein quantitation. Here, we evaluated the qualitative and quantitative performance of timsTOF HT and timsTOF Pro 2 mass spectrometers for analysis of neat plasma samples (unfractionated) and plasma samples processed using the Proteograph Product Suite (Proteograph) that enables robust deep proteomics sampling prior to mass spectrometry. Samples were evaluated across a wide range of peptide loading masses and liquid chromatography (LC) gradients. We observed up to a 76% increase in total plasma peptide precursors identified and a >2-fold boost in quantifiable plasma peptide precursors (CV < 20%) with timsTOF HT compared to Pro 2. Additionally, approximately 4.5 fold more plasma peptide precursors were detected by both timsTOF HT and timsTOF Pro 2 in the Proteograph analyzed plasma vs neat plasma. In an exploratory analysis of 20 late-stage lung cancer and 20 control plasma samples with the Proteograph, which were expected to exhibit distinct proteomes, an approximate 50% increase in total and statistically significant plasma peptide precursors (<i>q</i> < 0.05) was observed with timsTOF HT compared to Pro 2. Our data demonstrate the superior performance of timsTOF HT for identifying and quantifying differences between biologically diverse samples, allowing for improved disease biomarker discovery in large cohort studies. Moreover, researchers can leverage data sets from this study to optimize their liquid chromatography-mass spectrometry (LC-MS) workflows for plasma protein profiling and biomarker discovery. (ProteomeXchange identifier: PXD047854 and PXD047839). Biomarker discovery ; Biomarker ; Mass spectrometry ; Proteome ; Chromatography ; Chemistry ; Blood proteins ; Proteomics ; Peptide ; Biochemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Hanbin Hu | Lifei Lian | Xiang Ji | Wan-Lei Zhao | Hongqiang Li | Wei Chen | Haralampos N. Miras | Yu‐Fei Song
Source: Coordination Chemistry Reviews (article, 2024-01-08)
Field: Materials Science — Materials Chemistry

Polyoxometalate (POM)-based battery materials: Correlation between dimensionality of support material and energy storage performance Energy storage ; Polyoxometalate ; Battery (electricity) ; Chemistry ; Curse of dimensionality ; Constructive ; Energy density ; Nanotechnology ; Computer science ; Engineering ; Engineering physics ; Materials science ; Artificial intelligence ; Power (physics) ; Organic chemistry Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Reactions
Authors: Xiangfu Zeng | Jinfeng Lin | Jie Shen | Yan Chen | Wei Xu | Luomeng Tang | Simin Wang | Min Gao | Chunlin Zhao | Teng-Fei Lin | Laihui Luo | Chao Chen | Baisheng Sa | Lin Cong | Xiao Ping Wu | Jiwei Zhai
Source: Advanced Materials (article, 2024-09-19)
Field: Materials Science — Materials Chemistry

Giant Capacitive Energy Storage in High‐Entropy Lead‐Free Ceramics with Temperature Self‐Check Considering the large demand for electricity in the era of artificial intelligence and big data, there is an urgent need to explore novel energy storage media with higher energy density and intelligent temperature self-check functions. High-entropy (HE) ceramic capacitors are of great significance because of their excellent energy storage efficiency and high power density (P<sub>D</sub>). However, the contradiction between configurational entropy and polarization in traditional HE systems greatly restrains the increase in energy storage density. Herein, the contradiction is effectively solved by regulating the octahedral tilt and cationic displacement in ABO<sub>3</sub>-type perovskite HE ceramics, i.e., (1-x)[0.6(Bi<sub>0.47</sub>Na<sub>0.47</sub>Yb<sub>0.03</sub>Tm<sub>0.01</sub>)TiO<sub>3</sub>-0.4(Ba<sub>0.5</sub>Sr<sub>0.5</sub>)TiO<sub>3</sub>]-xSr(Zr<sub>0.5</sub>Hf<sub>0.5</sub>)O<sub>3</sub> (BNYTT-BST-xSZH). Combining the tape-casting process and cold isostatic pressing, the optimal BNYTT-BST-0.06SZH ceramic displays a large recoverable energy storage density (10.46 J cm<sup>-3</sup>) at 685 kV cm<sup>-1</sup> and a high P<sub>D</sub> (332.88 MW cm<sup>-3</sup>). More importantly, due to Tm/Yb codoping, abnormal fluorescent negative thermal expansion and excellent real-time temperature sensing are developed, thus the application of fault detection and warning in high-voltage transmission line systems is conceptualized. This study provides an effective strategy for enhancing the polarization of energy-storing HE ceramics and offers a promising material for overcoming the problems of insufficient capacitor density and thermal runaway in terminal communication. Materials science ; Energy storage ; Ceramic ; Capacitor ; Power density ; Optoelectronics ; Voltage ; Nanotechnology ; Composite material ; Electrical engineering ; Thermodynamics ; Power (physics) Ferroelectric and Piezoelectric Materials ; Magnetic and transport properties of perovskites and related materials ; Dielectric properties of ceramics
Authors: Amir Hosein Maboudi | Mitra Hosseini Lotfipour | Milad Rasouli | Mohammad H. Azhdari | Ronan MacLoughlin | Sander Bekeschus | Mohammad Doroudian
Source: Nanotechnology Reviews (article, 2024-01-01)
Field: Materials Science — Biomaterials

Micelle-based nanoparticles with stimuli-responsive properties for drug delivery Abstract Cancer treatment often causes adverse effects and toxicity, as chemotherapy drugs affect both cancerous and healthy cells. Scientists seek to target tumor cells specifically and minimize harm to normal cells. Smart nanoparticles (NPs) are a modern technique that can release drugs when triggered by internal or external stimuli, such as temperature, pH, ultrasound, etc . This review covers stimuli-responsive micelle-based nanoparticles (SRM-NPs), a promising drug delivery platform that can enhance drug efficacy and reduce toxicity. It discusses the recent developments and applications of SRM-NPs, their responsiveness to different stimuli, and their potential to overcome drug resistance and adaptive responses. It also addresses the challenges and issues related to their stability, reproducibility, biocompatibility, safety, and optimization. The study concludes that SRM-NPs have great potential for drug delivery, but more research and development are needed to improve their clinical utility. Drug delivery ; Drug ; Biocompatibility ; Nanotechnology ; Pharmacology ; Medicine ; Materials science Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Advanced Drug Delivery Systems
Authors: Balkis Abdelaziz | Zouhour Mazouz | Bouzid Gassoumi | Nour El I. Boukortt | Salvatore Patanè | Sahbi Ayachi
Source: Journal of Molecular Liquids (article, 2024-01-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Molecular engineering of D-π-A-type structures based on nitrobenzofurazan (NBD) derivatives for both organic solar cells and nonlinear optical response Density functional theory ; HOMO/LUMO ; Chemistry ; Band gap ; Thiophene ; Organic solar cell ; Acceptor ; Molecular orbital ; Molecule ; Computational chemistry ; Chemical physics ; Photochemistry ; Materials science ; Optoelectronics ; Polymer ; Physics ; Organic chemistry ; Condensed matter physics Nonlinear Optical Materials Research ; Photochemistry and Electron Transfer Studies ; Nonlinear Optical Materials Studies
Authors: Samuel E. Penty | Georgia R. F. Orton | Dominic J. Black | Róbert Pál | Martijn A. Zwijnenburg | Timothy A. Barendt
Source: Journal of the American Chemical Society (article, 2024-02-14)
Field: Chemistry — Organic Chemistry

A Chirally Locked Bis-perylene Diimide Macrocycle: Consequences for Chiral Self-Assembly and Circularly Polarized Luminescence Macrocycles containing chiral organic dyes are highly valuable for the development of supramolecular circularly polarized luminescent (CPL) materials, where a preorganized chiral framework is conducive to directing π-π self-assembly and delivering a strong and persistent CPL signal. Here, perylene diimides (PDIs) are an excellent choice for the organic dye component because, alongside their tunable photophysical and self-assembly properties, functionalization of the PDI's core yields a twisted, chiral π-system, capable of CPL. However, configurationally stable PDI-based macrocycles are rare, and those that are also capable of π-π self-assembly beyond dimers are unprecedented, both of which are advantageous for robust self-assembled chiroptical materials. In this work, we report the first bay-connected bis-PDI macrocycle that is configurationally stable (Δ<i>G</i><sup>⧧</sup> > 155 kJ mol<sup>-1</sup>). We use this chirally locked macrocycle to uncover new knowledge of chiral PDI self-assembly and to perform new quantitative CPL imaging of the resulting single-crystal materials. As such, we discover that the chirality of a 1,7-disubstituted PDI provides a rational route to designing H-, J- and concomitant H- and J-type self-assembled materials, important arrangements for optimizing (chir)optical and charge/energy transport properties. Indeed, we reveal that CPL is amplified in the single crystals of our chiral macrocycle by quantifying the degree of emitted light circular polarization from such materials for the first time using CPL-Laser Scanning Confocal Microscopy. Perylene ; Luminescence ; Chemistry ; Supramolecular chemistry ; Diimide ; Supramolecular chirality ; Chirality (physics) ; Self-assembly ; Photochemistry ; Supramolecular assembly ; Crystallography ; Optoelectronics ; Crystal structure ; Materials science ; Molecule ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials
Authors: Rong Yang | Yu Wang | Jianwei Cao | Zi‐Ming Ye | Tony Pham | Katherine A. Forrest | Rajamani Krishna | Hongwei Chen | Libo Li | Bo‐Kai Ling | Tao Zhang | Tong Gao | Xue Jiang | Xiang-Ou Xu | Qian-Hao Ye | Kai‐Jie Chen
Source: Nature Communications (article, 2024-01-27)
Field: Chemistry — Inorganic Chemistry

Hydrogen bond unlocking-driven pore structure control for shifting multi-component gas separation function Purification of ethylene (C<sub>2</sub>H<sub>4</sub>) as the most extensive and output chemical, from complex multi-components is of great significance but highly challenging. Herein we demonstrate that precise pore structure tuning by controlling the network hydrogen bonds in two highly-related porous coordination networks can shift the efficient C<sub>2</sub>H<sub>4</sub> separation function from C<sub>2</sub>H<sub>2</sub>/C<sub>2</sub>H<sub>4</sub>/C<sub>2</sub>H<sub>6</sub> ternary mixture to CO<sub>2</sub>/C<sub>2</sub>H<sub>2</sub>/C<sub>2</sub>H<sub>4</sub>/C<sub>2</sub>H<sub>6</sub> quaternary mixture system. Single-crystal X-ray diffraction revealed that the different amino groups on the triazolate ligands resulted in the change of the hydrogen bonding in the host network, which led to changes in the pore shape and pore chemistry. Gas adsorption isotherms, adsorption kinetics and gas-loaded crystal structure analysis indicated that the coordination network Zn-fa-atz (2) weakened the affinity for three C2 hydrocarbons synchronously including C<sub>2</sub>H<sub>4</sub> but enhanced the CO<sub>2</sub> adsorption due to the optimized CO<sub>2</sub>-host interaction and the faster CO<sub>2</sub> diffusion, leading to effective C<sub>2</sub>H<sub>4</sub> production from the CO<sub>2</sub>/C<sub>2</sub>H<sub>2</sub>/C<sub>2</sub>H<sub>4</sub>/C<sub>2</sub>H<sub>6</sub> mixture in one step based on the experimental and simulated breakthrough data. Moreover, it can be shaped into spherical pellets with maintained porosity and separation performance. Hydrogen bond ; Adsorption ; Porosity ; Diffusion ; Ternary operation ; Hydrogen ; Crystal structure ; Crystallography ; Materials science ; Gas separation ; Chemistry ; Chemical engineering ; Molecule ; Physical chemistry ; Thermodynamics ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Membrane Separation and Gas Transport
Authors: Xiaoya Hou | Hongchi Liu | Hanmin Huang
Source: Nature Communications (article, 2024-02-17)
Field: Chemistry — Organic Chemistry

Iron-catalyzed fluoroalkylative alkylsulfonylation of alkenes via radical-anion relay Transition metal-catalyzed reductive difunctionalization of alkenes with alkyl halides is a powerful method for upgrading commodity chemicals into densely functionalized molecules. However, super stoichiometric amounts of metal reductant and the requirement of installing a directing group into alkenes to suppress the inherent β-H elimination bring great limitations to this type of reaction. We demonstrate herein that the difunctionalization of alkenes with two different alkyl halides is accessible via a radical-anion relay with Na<sub>2</sub>S<sub>2</sub>O<sub>4</sub> as both reductant and sulfone-source. The Na<sub>2</sub>S<sub>2</sub>O<sub>4</sub> together with the electron-shuttle catalyst is crucial to divert the mechanistic pathway toward the formation of alkyl sulfone anion instead of the previously reported alkylmetal intermediates. Mechanistic studies allow the identification of carbon-centered alkyl radical and sulfur-centered alkyl sulfone radical, which are in equilibrium via capture or extrusion of SO<sub>2</sub> and could be converted to alkyl sulfone anion accelerated by iron electron-shuttle catalysis, leading to the observed high chemoselectivity. Sulfone ; Chemoselectivity ; Alkyl ; Chemistry ; Catalysis ; Halide ; Combinatorial chemistry ; Sulfur ; Selectfluor ; Photochemistry ; Organic chemistry Sulfur-Based Synthesis Techniques ; Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods
Authors: Yong Peng | Hanting Xiong | Peixin Zhang | Zhiwei Zhao | Xing Liu | Shihui Tang | Yuan Liu | Zhenliang Zhu | Weizhen Zhou | Zhenning Deng | Junhui Liu | Yao Zhong | Zeliang Wu | Jingwen Chen | Zhenyu Zhou | Shixia Chen | Shuguang Deng | Jun Wang
Source: Nature Communications (article, 2024-01-20)
Field: Chemistry — Inorganic Chemistry

Interaction-selective molecular sieving adsorbent for direct separation of ethylene from senary C2-C4 olefin/paraffin mixture Olefin/paraffin separations are among the most energy-intensive processes in the petrochemical industry, with ethylene being the most widely consumed chemical feedstock. Adsorptive separation utilizing molecular sieving adsorbents can optimize energy efficiency, whereas the size-exclusive mechanism alone cannot achieve multiple olefin/paraffin sieving in a single adsorbent. Herein, an unprecedented sieving adsorbent, BFFOUR-Cu-dpds (BFFOUR = BF<sub>4</sub><sup>-</sup>, dpds = 4,4'-bipyridinedisulfide), is reported for simultaneous sieving of C<sub>2</sub>-C<sub>4</sub> olefins from their corresponding paraffins. The interlayer spaces can be selectively opened through stronger guest-host interactions induced by unsaturated C = C bonds in olefins, as opposed to saturated paraffins. In equimolar six-component breakthrough experiments (C<sub>2</sub>H<sub>4</sub>/C<sub>2</sub>H<sub>6</sub>/C<sub>3</sub>H<sub>6</sub>/C<sub>3</sub>H<sub>8</sub>/n-C<sub>4</sub>H<sub>8</sub>/n-C<sub>4</sub>H<sub>10</sub>), BFFOUR-Cu-dpds can simultaneously divide olefins from paraffins in the first column, while high-purity ethylene ( > 99.99%) can be directly obtained through the subsequent column using granular porous carbons. Moreover, gas-loaded single-crystal analysis, in-situ infrared spectroscopy measurements, and computational simulations demonstrate the accommodation patterns, interaction bonds, and energy pathways for olefin/paraffin separations. Olefin fiber ; Adsorption ; Petrochemical ; Ethylene ; Chemical engineering ; Materials science ; Chemistry ; Infrared spectroscopy ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Zeolite Catalysis and Synthesis