jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rey David Iturralde‐García | Francisco J. Cinco‐Moroyoqui | Oliviert Martínez‐Cruz | Saúl Ruíz‐Cruz | Francisco Javier Wong‐Corral | Jesús Borboa‐Flores | Yaeel Isbeth Cornejo-Ramírez | Ariadna Thalía Bernal-Mercado | Carmen Lizette Del‐Toro‐Sánchez
Source: Horticulturae (article, 2022-08-14)
Field: Materials Science — Biomaterials

Emerging Technologies for Prolonging Fresh-Cut Fruits’ Quality and Safety during Storage Fresh-cut fruits have been in great demand by consumers owing to the convenience of buying them in shopping centers as ready-to-eat products, and various advantages, such as the fact that they are healthy and fresh products. However, their shelf lives are brief due to their physiological changes and maturation. Therefore, this review includes information from the physicochemical, microbiological, nutritional, and sensory points of view on the deterioration mechanisms of fresh-cut fruits. In addition, updated information is presented on the different emerging technologies, such as active packaging (edible films, coatings, and modified atmospheres), natural preservatives (antioxidants and antimicrobials), and physical treatments (high hydrostatic pressure, UV-C radiation, and ozone). The benefits and disadvantages of each of these technologies and the ease of their applications are discussed. Having alternatives to preserve fresh-cut fruit is essential both for the consumer and the merchant, since the consumer could then obtain a high-quality product maintaining all its properties without causing any damage, and the merchant would receive economic benefits by having more time to sell the product. Preservative ; Fresh food ; Shelf life ; Business ; Hydrostatic pressure ; Consumer demand ; Product (mathematics) ; Emerging technologies ; Food preservation ; Quality (philosophy) ; Food science ; Consumer awareness ; Environmental science ; Computer science ; Chemistry ; Marketing ; Mathematics Nanocomposite Films for Food Packaging ; Postharvest Quality and Shelf Life Management ; Date Palm Research Studies
Authors: Furkan M. Torun | Sebastian Virreira Winter | Sophia Doll | Felix M. Riese | Artem Vorobyev | Johannes B. Mueller‐Reif | Philipp E. Geyer | Maximilian T. Strauss
Source: Journal of Proteome Research (article, 2022-11-25)
Field: Chemistry — Spectroscopy

Transparent Exploration of Machine Learning for Biomarker Discovery from Proteomics and Omics Data Biomarkers are of central importance for assessing the health state and to guide medical interventions and their efficacy; still, they are lacking for most diseases. Mass spectrometry (MS)-based proteomics is a powerful technology for biomarker discovery but requires sophisticated bioinformatics to identify robust patterns. Machine learning (ML) has become a promising tool for this purpose. However, it is sometimes applied in an opaque manner and generally requires specialized knowledge. To enable easy access to ML for biomarker discovery without any programming or bioinformatics skills, we developed "OmicLearn" (http://OmicLearn.org), an open-source browser-based ML tool using the latest advances in the Python ML ecosystem. Data matrices from omics experiments are easily uploaded to an online or a locally installed web server. OmicLearn enables rapid exploration of the suitability of various ML algorithms for the experimental data sets. It fosters open science via transparent assessment of state-of-the-art algorithms in a standardized format for proteomics and other omics sciences. Proteomics ; Biomarker discovery ; Omics ; Biomarker ; Computational biology ; Computer science ; Data science ; Bioinformatics ; Biology ; Biochemistry Advanced Proteomics Techniques and Applications ; Bioinformatics and Genomic Networks ; Metabolomics and Mass Spectrometry Studies
Authors: Robert D. Oeffner | Tristan I. Croll | Claudia Millán | Billy K. Poon | Christopher J. Schlicksup | Randy J. Read | Thomas C. Terwilliger
Source: Acta Crystallographica Section D Structural Biology (article, 2022-10-20)
Field: Materials Science — Materials Chemistry

Putting <i>AlphaFold</i> models to work with <i>phenix.process_predicted_model</i> and <i>ISOLDE</i> AlphaFold has recently become an important tool in providing models for experimental structure determination by X-ray crystallography and cryo-EM. Large parts of the predicted models typically approach the accuracy of experimentally determined structures, although there are frequently local errors and errors in the relative orientations of domains. Importantly, residues in the model of a protein predicted by AlphaFold are tagged with a predicted local distance difference test score, informing users about which regions of the structure are predicted with less confidence. AlphaFold also produces a predicted aligned error matrix indicating its confidence in the relative positions of each pair of residues in the predicted model. The phenix.process_predicted_model tool downweights or removes low-confidence residues and can break a model into confidently predicted domains in preparation for molecular replacement or cryo-EM docking. These confidence metrics are further used in ISOLDE to weight torsion and atom-atom distance restraints, allowing the complete AlphaFold model to be interactively rearranged to match the docked fragments and reducing the need for the rebuilding of connecting regions. Confidence interval ; Computer science ; Algorithm ; Statistics ; Mathematics Enzyme Structure and Function ; Protein Structure and Dynamics ; RNA modifications and cancer
Authors: Run Shi | Lu Shang | Chao Zhou | Yunxuan Zhao | Tierui Zhang
Source: Exploration (review, 2022-04-16)
Field: Materials Science — Materials Chemistry

Interfacial wettability and mass transfer characterizations for gas–liquid–solid triple‐phase catalysis Heterogeneous catalysis is inseparable from interfacial mass transfer and chemical reaction processes determined by the structure and microenvironment. Different from high-temperature thermochemical processes, photo- and electrocatalysis operated at mild conditions often involve both gas and liquid phases, making it important but challenging to characterize the reaction process typically occurring at the gas-liquid-solid interface. Herein, we review the scope, feasibility, and limitation of ten types of currently available technologies used to characterize interfacial wettability and mass transfer properties of various triple-phase catalytic reactions. The review summarizes techniques from macroscopic contact angle measurement to microscopic environment electron microscopy for investigating the wettability-controlled structure of triple-phase interfaces. Experimental and computational methods in revealing the interfacial mass transfer process have also been systematically discussed, followed by a perspective on the opportunities and challenges of advanced characterization methods to help understand the fundamental reaction mechanism of triple-phase catalysis. Wetting ; Mass transfer ; Phase (matter) ; Materials science ; Catalysis ; Chemical engineering ; Gas phase ; Chemistry ; Physical chemistry ; Composite material ; Chromatography ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Nanomaterials for catalytic reactions
Authors: Jun Liao | Ting Xiong | Ling Ding | Ying Xie | Yong Zhang | Wenkun Zhu
Source: Biochar (article, 2022-05-30)
Field: Chemistry — Inorganic Chemistry

Design of a renewable hydroxyapatite-biocarbon composite for the removal of uranium(VI) with high-efficiency adsorption performance Abstract The hydroxyapatite-loaded swine manure derived-biocarbon was successfully prepared by pyrolysis method for the adsorption of uranium(VI). The results of the adsorption experiments displayed that the adsorption behaviors for uranium(VI) of biocarbon did almost not depend on the interfering ions except Al 3+ , Ca 2+ and CO 3 2− , showing the high selectivity of the composites for uranium(VI). The maximum static and dynamic removal capacity of the hydroxyapatite-biocarbon composites to uranium(VI) were 834.8 and 782.8 mg/g (pH = 3, m/V = 0.1 g/L and T = 298 K), far exceeding other reported biocarbon and hydroxyapatite materials, which indicated that the hydroxyapatite-biocarbon composites possessed an application potential in adsorption. After five cycles of adsorption–desorption processes, the removal efficiency of the hydroxyapatite-biocarbon composite for uranium(VI) was 93.2% (C i = 5 mg/L, pH = 3, m/V = 0.1 g/L and T = 298 K), revealing that the composite had excellent stability and reusability. Moreover, the capture mechanisms of the hydroxyapatite-biocarbon composite for uranium(VI) included ion exchange and complexation, which was ascribed to the ample active adsorption sites (–OH and PO 4 3− ). Therefore, the hydroxyapatite-loaded swine manure derived-biocarbon would be a potential material to effectually separate uranium(VI) from solution. Graphical abstract Uranium ; Adsorption ; Composite number ; Pyrolysis ; Chemistry ; Desorption ; Ion exchange ; Nuclear chemistry ; Materials science ; Composite material ; Ion ; Metallurgy ; Organic chemistry Radioactive element chemistry and processing ; Nuclear materials and radiation effects ; Extraction and Separation Processes
Authors: Brian J. Riley | Saehwa Chong | Julian Schmid | José Marcial | Emily T. Nienhuis | Mrinal K. Bera | Sungsik Lee | Nathan Canfield | Sung Min Kim | Miroslaw A. Derewinski | Radha Kishan Motkuri
Source: ACS Applied Materials & Interfaces (article, 2022-04-12)
Field: Chemistry — Inorganic Chemistry

Role of Zeolite Structural Properties toward Iodine Capture: A Head-to-head Evaluation of Framework Type and Chemical Composition This study evaluated zeolite-based sorbents for iodine gas [I<sub>2(g)</sub>] capture. Based on the framework structures and porosities, five zeolites, including two faujasite (FAU), one ZSM-5 (MFI), one mesoMFI, one ZSM-22 (TON), as well as two mesoporous materials, were evaluated for I<sub>2(g)</sub> capture at room temperature and 150 °C in an iodine-saturated environment. From these preliminary studies, the three best-performing zeolites were ion-exchanged with Ag<sup>+</sup> and evaluated for I<sub>2(g)</sub> capture under similar conditions. Energy-dispersive X-ray spectroscopy data suggest that Ag-FAU frameworks were the materials with the highest capacity for I<sub>2(g)</sub> in this study, showing ∼3× higher adsorption compared to Ag-mordenite (Ag-MOR) at room temperature, but X-ray diffraction measurements show that the faujasite structure collapsed during the adsorption studies because of dealumination. The Ag-MFI zeolites are decent sorbents in real-life applications, showing both good sorption capacities and higher stability. In-depth analyses and characterizations, including synchrotron X-ray absorption spectroscopy, revealed the influence of structural and chemical properties of zeolites on the performance for iodine adsorption from the gas phase. Faujasite ; Zeolite ; Materials science ; Mordenite ; Adsorption ; Sorption ; Mesoporous material ; Chemical engineering ; Physical chemistry ; Chemistry ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Zeolite Catalysis and Synthesis
Authors: Bo Zhao | Zhonglei Ma | Yuyao Sun | Yixuan Han | Junwei Gu
Source: Small Structures (article, 2022-08-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Flexible and Robust Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub>/(ANF@FeNi) Composite Films with Outstanding Electromagnetic Interference Shielding and Electrothermal Conversion Performances Flexible and robust multifunctional electromagnetic interference (EMI) shielding materials are playing an increasingly important role in areas of aerospace, electronic communication, artificial intelligence, and wearable electronic devices. Herein, the magnetic and conductive Ti 3 C 2 T x /(ANF@FeNi) EMI shielding composite films are fabricated via in situ growth and vacuum‐assisted filtration methods. The introduction of magnetic FeNi nanoparticles can effectively enhance the electromagnetic recombination losses, leading to improved EMI shielding effectiveness (EMI SE) of the composite films. The obtained Ti 3 C 2 T x /(ANF@FeNi) composite films show excellent EMI shielding and electrothermal conversion performances. When the mass fraction of Ti 3 C 2 T x and FeNi fillers is 60 wt% and their mass ratio is 4:1, the EMI SE of the composite films (50 μm) reaches 60.7 dB in the X‐band (8.2–12.4 GHz). When a low voltage of 3 V is applied, the surface heating temperature of the composite films quickly reaches 111.2 °C. Moreover, the composite films possess satisfied long‐term heating stability under the constant applied voltage. In addition, the composite films exhibit excellent thermal conductivity and mechanical properties. The thermal conductivity ( λ ) and thermal diffusivity ( α ) reach 4.72 W m −1 K −1 and 4.36 mm 2 s −1 , respectively, and the tensile strength and tensile modulus reach 113.4 MPa and 3.1 GPa, respectively. Materials science ; Electromagnetic shielding ; Composite number ; EMI ; Composite material ; Electromagnetic interference ; Ultimate tensile strength ; Electrical engineering Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; MXene and MAX Phase Materials
Authors: Ankur Katheria | Jasomati Nayak | Narayan Chandra Das
Source: Materials Advances (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A journey of thermoplastic elastomer nanocomposites for electromagnetic shielding applications: from bench to transitional research Thermoplastics elastomers, its processing and properties, electrical conductivity and application as EMI shielding materials. Electromagnetic shielding ; Materials science ; Thermoplastic elastomer ; Elastomer ; Composite material ; EMI ; Nanocomposite ; Filler (materials) ; Polymer ; Electromagnetic interference ; Electrical engineering ; Engineering Electromagnetic wave absorption materials ; Dielectric materials and actuators ; Natural Fiber Reinforced Composites
Authors: Alexander Dunn | John Dagdelen | Nicholas Walker | Sang‐Hoon Lee | Andrew Rosen | Gerbrand Ceder | Kristin A. Persson | Anubhav Jain
Source: arXiv (Cornell University) (preprint, 2022-12-10)
Field: Materials Science — Materials Chemistry

Structured information extraction from complex scientific text with fine-tuned large language models Intelligently extracting and linking complex scientific information from unstructured text is a challenging endeavor particularly for those inexperienced with natural language processing. Here, we present a simple sequence-to-sequence approach to joint named entity recognition and relation extraction for complex hierarchical information in scientific text. The approach leverages a pre-trained large language model (LLM), GPT-3, that is fine-tuned on approximately 500 pairs of prompts (inputs) and completions (outputs). Information is extracted either from single sentences or across sentences in abstracts/passages, and the output can be returned as simple English sentences or a more structured format, such as a list of JSON objects. We demonstrate that LLMs trained in this way are capable of accurately extracting useful records of complex scientific knowledge for three representative tasks in materials chemistry: linking dopants with their host materials, cataloging metal-organic frameworks, and general chemistry/phase/morphology/application information extraction. This approach represents a simple, accessible, and highly-flexible route to obtaining large databases of structured knowledge extracted from unstructured text. An online demo is available at http://www.matscholar.com/info-extraction. Computer science ; Relationship extraction ; Information extraction ; Information retrieval ; Natural language processing ; Simple (philosophy) ; Natural language ; Knowledge extraction ; Artificial intelligence ; JSON ; World Wide Web Machine Learning in Materials Science ; Topic Modeling
Authors: Zeyu Liu | Youshi Lan | Jianfeng Jia | Yiyun Geng | Xiaobin Dai | Li‐Tang Yan | Tongyang Hu | Jing Chen | Krzysztof Matyjaszewski | Gang Ye
Source: Nature Communications (article, 2022-07-07)
Field: Chemistry — Inorganic Chemistry

Multi-scale computer-aided design and photo-controlled macromolecular synthesis boosting uranium harvesting from seawater By integrating multi-scale computational simulation with photo-regulated macromolecular synthesis, this study presents a new paradigm for smart design while customizing polymeric adsorbents for uranium harvesting from seawater. A dissipative particle dynamics (DPD) approach, combined with a molecular dynamics (MD) study, is performed to simulate the conformational dynamics and adsorption process of a model uranium grabber, i.e., PAO<sub>m</sub>-b-PPEGMA<sub>n</sub>, suggesting that the maximum adsorption capacity with atomic economy can be achieved with a preferred block ratio of 0.18. The designed polymers are synthesized using the PET-RAFT polymerization in a microfluidic platform, exhibiting a record high adsorption capacity of uranium (11.4 ± 1.2 mg/g) in real seawater within 28 days. This study offers an integrated perspective to quantitatively assess adsorption phenomena of polymers, bridging metal-ligand interactions at the molecular level with their spatial conformations at the mesoscopic level. The established protocol is generally adaptable for target-oriented development of more advanced polymers for broadened applications. Seawater ; Uranium ; Macromolecule ; Molecular dynamics ; Adsorption ; Computer science ; Dissipative particle dynamics ; Nanotechnology ; Biological system ; Chemistry ; Materials science ; Polymer ; Computational chemistry ; Physical chemistry ; Biochemistry ; Biology Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Covalent Organic Framework Applications
Authors: Marta I.S. Verı́ssimo | Dmitry V. Evtuguin | M. Teresa S.R. Gomes
Source: Frontiers in Chemistry (review, 2022-03-08)
Field: Materials Science — Materials Chemistry

Polyoxometalate Functionalized Sensors: A Review Polyoxometalates (POMs) are a class of metal oxide complexes with a large structural diversity. Effective control of the final chemical and physical properties of POMs could be provided by fine-tuning chemical modifications, such as the inclusion of other metals or non-metal ions. In addition, the nature and type of the counterion can also impact POM properties, like solubility. Besides, POMs may combine with carbon materials as graphene oxide, reduced graphene oxide or carbon nanotubes to enhance electronic conductivity, with noble metal nanoparticles to increase catalytic and functional sites, be introduced into metal-organic frameworks to increase surface area and expose more active sites, and embedded into conducting polymers. The possibility to design POMs to match properties adequate for specific sensing applications turns them into highly desirable chemicals for sensor sensitive layers. This review intends to provide an overview of POM structures used in sensors (electrochemical, optical, and piezoelectric), highlighting their main functional features. Furthermore, this review aims to summarize the reported applications of POMs in sensors for detecting and determining analytes in different matrices, many of them with biochemical and clinical relevance, along with analytical figures of merit and main virtues and problems of such devices. Special emphasis is given to the stability of POMs sensitive layers, detection limits, selectivity, the pH working range and throughput. Polyoxometalate ; Nanotechnology ; Graphene ; Oxide ; Materials science ; Carbon nanotube ; Conductive polymer ; Polymer ; Catalysis ; Chemistry ; Organic chemistry ; Composite material Polyoxometalates: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Conducting polymers and applications
Authors: Saheed O. Sanni | Theo H.G. Moundzounga | Ekemena O. Oseghe | Nils Haneklaus | Elvera Viljoen | Hendrik G. Brink
Source: Nanomaterials (article, 2022-03-14)
Field: Materials Science — Materials Chemistry

One-Step Green Synthesis of Water-Soluble Fluorescent Carbon Dots and Its Application in the Detection of Cu2+ Renewable biowaste-derived carbon dots have garnered immense interest owing to their exceptional optical, fluorescence, chemical, and environmentally friendly attributes, which have been exploited for the detection of metals, non-metals, and organics in the environment. In the present study, water-soluble fluorescent carbon dots (CDs) were synthesized via facile green microwave pyrolysis of pine-cone biomass as precursors, without any chemical additives. The synthesized fluorescent pine-cone carbon dots (PC-CDs) were spherical in shape with a bimodal particle-size distribution (average diameters of 15.2 nm and 42.1 nm) and a broad absorption band of between 280 and 350 nm, attributed to a π-π* and n-π* transition. The synthesized PC-CDs exhibited the highest fluorescent (FL) intensity at an excitation wavelength of 360 nm, with maximum emission of 430 nm. The synthesized PC-CDs were an excellent fluorescent probe for the selective detection of Cu<sup>2+</sup> in aqueous solution, amidst the presence of other metal ions. The FL intensity of PC-CDs was exceptionally quenched in the presence of Cu<sup>2+</sup> ions, with a low detection limit of 0.005 μg/mL; this was largely ascribed to Cu<sup>2+</sup> ion binding interactions with the enriched surface functional groups on the PC-CDs. As-synthesized PC-CDs are an excellent, cost effective, and sensitive probe for detecting and monitoring Cu<sup>2+</sup> metal ions in wastewater. Fluorescence ; Carbon fibers ; Materials science ; Absorption (acoustics) ; Pyrolysis ; Particle (ecology) ; Analytical Chemistry (journal) ; Nanotechnology ; Photochemistry ; Chemical engineering ; Chemistry ; Optics ; Organic chemistry ; Composite material Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties