jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ryan N. Woodring | Elizabeth G. Graham-Gurysh | Eric M. Bachelder | Kristy M. Ainslie
Source: ACS Applied Bio Materials (review, 2023-02-15)
Field: Materials Science — Biomaterials

Drug Delivery Systems for Localized Cancer Combination Therapy With over 2 million cancer cases and over 600,000 cancer-associated deaths predicted in the U.S. for 2022, this life-debilitating disease continuously impacts the lives of people across the nation every day. Therapeutic treatment options for cancer have historically involved chemotherapies to eradicate tumors with cytotoxic mechanisms which can negatively affect the efficacy versus toxicity ratio of treatment. With a need for more directed and therapeutically active options, targeted small-molecule inhibitors and immunotherapies have since emerged to mitigate treatment-associated toxicities. However, aggressive tumors can employ a wide range of defense mechanisms to evade monotherapy treatment altogether, resulting in the recurrence of therapeutically resistant tumors. Therefore, many clinical routines have included combination therapy in which anticancer agents are combined to provide a synergistic attack on tumors. Even with this approach, maximizing the efficacy of cancer treatment is contingent upon the dose of drug that reaches the site of the tumor, so often therapy is administered at the site of a tumor via localized delivery platforms. Commonly used platforms for localized drug delivery include polymeric wafers, nanofibrous scaffolds, and hydrogels where drug combinations can be loaded and delivered synchronously. Attaining synergistic activity from these localized systems is dependent on proper material selection and fabrication methods. Herein, we describe these important considerations for enhancing the efficacy of cancer combination therapy through biodegradable, localized delivery systems. Medicine ; Drug delivery ; Cancer ; Drug ; Cancer therapy ; Combination therapy ; Cancer treatment ; Targeted drug delivery ; Pharmacology ; Internal medicine ; Nanotechnology ; Materials science Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoplatforms for cancer theranostics
Authors: Elena Garlatti | Andrea Albino | Simone Chicco | Nguyen Vu Ha Anh | Fabio Santanni | Luigi Paolasini | C. Mazzoli | R. Caciuffo | Federico Totti | P. Santini | Roberta Sessoli | Alessandro Lunghi | Stefano Carretta
Source: Nature Communications (article, 2023-03-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The critical role of ultra-low-energy vibrations in the relaxation dynamics of molecular qubits Improving the performance of molecular qubits is a fundamental milestone towards unleashing the power of molecular magnetism in the second quantum revolution. Taming spin relaxation and decoherence due to vibrations is crucial to reach this milestone, but this is hindered by our lack of understanding on the nature of vibrations and their coupling to spins. Here we propose a synergistic approach to study a prototypical molecular qubit. It combines inelastic X-ray scattering to measure phonon dispersions along the main symmetry directions of the crystal and spin dynamics simulations based on DFT. We show that the canonical Debye picture of lattice dynamics breaks down and that intra-molecular vibrations with very-low energies of 1-2 meV are largely responsible for spin relaxation up to ambient temperature. We identify the origin of these modes, thus providing a rationale for improving spin coherence. The power and flexibility of our approach open new avenues for the investigation of magnetic molecules with the potential of removing roadblocks toward their use in quantum devices. Qubit ; Quantum decoherence ; Physics ; Spin engineering ; Quantum ; Dephasing ; Condensed matter physics ; Spins ; Molecular dynamics ; Relaxation (psychology) ; Magnetism ; Quantum mechanics ; Spin polarization ; Electron Magnetism in coordination complexes ; Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research
Authors: Ander Gracia Moisés | Ignacio Vitoria | J. J. Imas | Carlos R. Zamarreño
Source: Sensors (review, 2023-10-18)
Field: Chemistry — Analytical Chemistry

Data Augmentation Techniques for Machine Learning Applied to Optical Spectroscopy Datasets in Agrifood Applications: A Comprehensive Review Machine learning (ML) and deep learning (DL) have achieved great success in different tasks. These include computer vision, image segmentation, natural language processing, predicting classification, evaluating time series, and predicting values based on a series of variables. As artificial intelligence progresses, new techniques are being applied to areas like optical spectroscopy and its uses in specific fields, such as the agrifood industry. The performance of ML and DL techniques generally improves with the amount of data available. However, it is not always possible to obtain all the necessary data for creating a robust dataset. In the particular case of agrifood applications, dataset collection is generally constrained to specific periods. Weather conditions can also reduce the possibility to cover the entire range of classifications with the consequent generation of imbalanced datasets. To address this issue, data augmentation (DA) techniques are employed to expand the dataset by adding slightly modified copies of existing data. This leads to a dataset that includes values from laboratory tests, as well as a collection of synthetic data based on the real data. This review work will present the application of DA techniques to optical spectroscopy datasets obtained from real agrifood industry applications. The reviewed methods will describe the use of simple DA techniques, such as duplicating samples with slight changes, as well as the utilization of more complex algorithms based on deep learning generative adversarial networks (GANs), and semi-supervised generative adversarial networks (SGANs). Computer science ; Machine learning ; Artificial intelligence ; Generative grammar ; Deep learning ; Range (aeronautics) ; Data mining ; Engineering Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Smart Agriculture and AI
Authors: Monica Capretti | Valentina Giammaria | Carlo Santulli | Simonetta Boria | Giulia Del Bianco
Source: Polymers (review, 2023-12-18)
Field: Materials Science — Polymers and Plastics

Use of Bio-Epoxies and Their Effect on the Performance of Polymer Composites: A Critical Review This study comprehensively examines recent developments in bio-epoxy resins and their applications in composites. Despite the reliability of traditional epoxy systems, the increasing demand for sustainability has driven researchers and industries to explore new bio-based alternatives. Additionally, natural fibers have the potential to serve as environmentally friendly substitutes for synthetic ones, contributing to the production of lightweight and biodegradable composites. Enhancing the mechanical properties of these bio-composites also involves improving the compatibility between the matrix and fibers. The use of bio-epoxy resins facilitates better adhesion of natural composite constituents, addressing sustainability and environmental concerns. The principles and methods proposed for both available commercial and especially non-commercial bio-epoxy solutions are investigated, with a focus on promising renewable sources like wood, food waste, and vegetable oils. Bio-epoxy systems with a minimum bio-content of 20% are analyzed from a thermomechanical perspective. This review also discusses the effect of incorporating synthetic and natural fibers into bio-epoxy resins both on their own and in hybrid form. A comparative analysis is conducted against traditional epoxy-based references, with the aim of emphasizing viable alternatives. The focus is on addressing their benefits and challenges in applications fields such as aviation and the automotive industry. Epoxy ; Materials science ; Environmentally friendly ; Composite material ; Sustainability ; Compatibility (geochemistry) ; Renewable resource ; Biochemical engineering ; Renewable energy ; Engineering Natural Fiber Reinforced Composites ; Polymer crystallization and properties ; Additive Manufacturing and 3D Printing Technologies
Authors: Clinton Yu | Lan Huang
Source: Current Opinion in Chemical Biology (review, 2023-07-03)
Field: Chemistry — Spectroscopy

New advances in cross-linking mass spectrometry toward structural systems biology Proteome ; Computational biology ; Structural biology ; Identification (biology) ; Systems biology ; Biology ; Mass spectrometry ; Proteomics ; Nanotechnology ; High resolution ; Protein–protein interaction ; Chemistry ; Bioinformatics ; Cell biology ; Biochemistry ; Materials science Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Biotin and Related Studies
Authors: Abdul Rehman Basharat | Yong Zang | Liangliang Sun | Xiaowen Liu
Source: Analytical Chemistry (article, 2023-05-17)
Field: Chemistry — Spectroscopy

TopFD: A Proteoform Feature Detection Tool for Top–Down Proteomics Top-down liquid chromatography-mass spectrometry (LC-MS) analyzes intact proteoforms and generates mass spectra containing peaks of proteoforms with various isotopic compositions, charge states, and retention times. An essential step in top-down MS data analysis is proteoform feature detection, which aims to group these peaks into peak sets (features), each containing all peaks of a proteoform. Accurate protein feature detection enhances the accuracy in MS-based proteoform identification and quantification. Here, we present TopFD, a software tool for top-down MS feature detection that integrates algorithms for proteoform feature detection, feature boundary refinement, and machine learning models for proteoform feature evaluation. We performed extensive benchmarking of TopFD, ProMex, FlashDeconv, and Xtract using seven top-down MS data sets and demonstrated that TopFD outperforms other tools in feature accuracy, reproducibility, and feature abundance reproducibility. Chemistry ; Feature (linguistics) ; Pattern recognition (psychology) ; Proteomics ; Benchmarking ; Artificial intelligence ; Computer science ; Biochemistry Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Mass Spectrometry Techniques and Applications
Authors: Peilin Jin | Yifan Fu | Renzhong Niu | Qi Zhang | Mingyue Zhang | Zhigang Li | Xiaoshuan Zhang
Source: Foods (article, 2023-07-20)
Field: Chemistry — Analytical Chemistry

Non-Destructive Detection of the Freshness of Air-Modified Mutton Based on Near-Infrared Spectroscopy Monitoring and identifying the freshness levels of meat holds significant importance in the field of food safety as it directly relates to human dietary safety. Traditional packaging methods for lamb meat quality assessment present issues such as cumbersome operations and irreversible damage. This research proposes a quality assessment method for modified atmosphere packaging lamb meat using near-infrared spectroscopy and multi-parameter fusion. Fresh lamb meat quality is taken as the research subject, comparing various physicochemical indicators and near-infrared spectroscopic information under different temperatures (4 °C and 10 °C) and different modified atmosphere packaging combinations. Through precision parameter comparison, rebound and TVB-N values are selected as the modeling parameters. Six spectral preprocessing methods (multi-scatter calibration, MSC; standard normal variate transformation, SNV; normalization; Savitzky-Golay smoothing, SG; Savitzky-Golay 1 derivative, SG-1st; and Savitzky-Golay 2 derivative, SG-2nd), and three feature wavelength selection methods (competitive adaptive reweighted sampling, CARS; successive projections algorithm, SPA; and uninformative variable elimination, UVE) are compared. Partial least squares (PLS) and support vector machine (SVM) are used to construct prediction models for chilled fresh lamb meat quality. The results show that when rebound is used as a parameter, the SG-2nd-SPA-PLSR model has the highest accuracy, with a determination coefficient R<sup>2</sup>p of 0.94 for the prediction set. When TVB-N is used as a parameter, the MSC-UVE-SVM model has the highest accuracy, with an R<sup>2</sup>p of 0.95 for the prediction set. In conclusion, the use of near-infrared spectroscopic analysis enables rapid and non-destructive prediction and evaluation of lamb meat freshness, including its textural characteristics and TVB-N content under different modified atmosphere packaging. This study provides a theoretical basis and technical support for further encapsulating the models into portable devices and developing portable near-infrared spectrometers to rapidly determine lamb meat freshness. Partial least squares regression ; Smoothing ; Normalization (sociology) ; Mathematics ; Hyperspectral imaging ; Second derivative ; Modified atmosphere ; Computer science ; Pattern recognition (psychology) ; Algorithm ; Biological system ; Statistics ; Artificial intelligence ; Chemistry ; Food science ; Biology Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Advanced Chemical Sensor Technologies
Authors: Mauricio Cruz Saldívar | Edwin Tay | A. Isaakidou | Vahid Moosabeiki | Lidy E. Fratila‐Apachitei | Eugeni L. Doubrovski | Mohammad J. Mirzaali | Amir A. Zadpoor
Source: Nature Communications (article, 2023-12-12)
Field: Materials Science — Biomaterials

Bioinspired rational design of bi-material 3D printed soft-hard interfaces Durable interfacing of hard and soft materials is a major design challenge caused by the ensuing stress concentrations. In nature, soft-hard interfaces exhibit remarkable mechanical performance, with failures rarely happening at the interface. Here, we mimic the strategies observed in nature to design efficient soft-hard interfaces. We base our geometrical designs on triply periodic minimal surfaces (i.e., Octo, Diamond, and Gyroid), collagen-like triple helices, and randomly distributed particles. A combination of computational simulations and experimental techniques, including uniaxial tensile and quad-lap shear tests, are used to characterize the mechanical performance of the interfaces. Our analyses suggest that smooth interdigitated connections, compliant gradient transitions, and either decreasing or constraining strain concentrations lead to simultaneously strong and tough interfaces. We generate additional interfaces where the abovementioned toughening mechanisms work synergistically to create soft-hard interfaces with strengths approaching the upper achievable limit and enhancing toughness values by 50%, as compared to the control group. Gyroid ; Toughness ; Materials science ; Soft materials ; Interfacing ; Rational design ; Composite material ; Elastomer ; Nanotechnology ; Ultimate tensile strength ; Hard tissue ; Interface (matter) ; Computer science ; Copolymer ; Polymer Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials ; Additive Manufacturing and 3D Printing Technologies
Authors: Svetlana Jovanović | Zoran Marković | Milica Budimir | Jovana Prekodravac | Danica Zmejkoski | Dejan Kepić | Aurelio Bonasera | Biljana M. Todorović Marković
Source: Pharmaceutics (review, 2023-04-06)
Field: Materials Science — Materials Chemistry

Lights and Dots toward Therapy—Carbon-Based Quantum Dots as New Agents for Photodynamic Therapy The large number of deaths induced by carcinoma and infections indicates that the need for new, better, targeted therapy is higher than ever. Apart from classical treatments and medication, photodynamic therapy (PDT) is one of the possible approaches to cure these clinical conditions. This strategy offers several advantages, such as lower toxicity, selective treatment, faster recovery time, avoidance of systemic toxic effects, and others. Unfortunately, there is a small number of agents that are approved for usage in clinical PDT. Novel, efficient, biocompatible PDT agents are, thus, highly desired. One of the most promising candidates is represented by the broad family of carbon-based quantum dots, such as graphene quantum dots (GQDs), carbon quantum dots (CQDs), carbon nanodots (CNDs), and carbonized polymer dots (CPDs). In this review paper, these new smart nanomaterials are discussed as potential PDT agents, detailing their toxicity in the dark, and when they are exposed to light, as well as their effects on carcinoma and bacterial cells. The photoinduced effects of carbon-based quantum dots on bacteria and viruses are particularly interesting, since dots usually generate several highly toxic reactive oxygen species under blue light. These species are acting as bombs on pathogen cells, causing various devastating and toxic effects on those targets. Photodynamic therapy ; Quantum dot ; Carbon quantum dots ; Nanotechnology ; Graphene ; Carbon fibers ; Materials science ; Chemistry Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications ; Luminescence and Fluorescent Materials
Authors: Umer Shahzad | Hadi M. Marwani | Mohsin Saeed | Abdullah M. Asiri | Mohammed M. Rahman
Source: ChemistrySelect (review, 2023-07-03)
Field: Materials Science — Materials Chemistry

Two‐dimensional MXenes as Emerging Materials: A Comprehensive Review Abstract Because of their peculiar two‐dimensional layered microstructure, the existence of numerous functionalities on the surface and excellent electrical, thermal and optical features, MXenes are regarded as promising candidates for solving energy and environment related problems. It is noted that energy conversion and storge capability of MXenes could be raised by altering their dimensions, structure, surface chemistry and chemical composition. Therefore, it is critical to recognize how one can boost the relationship between structure and property from applied viewpoint. In the present study, we reviewed the synthesis, properties and potential applications of MXenes. Furthermore, several properties of MXenes including structural, chemical, optical, mechanical and thermal have been explored. In addition, the potential applications of MXenes in various areas such as photocatalysis, gas sensing, supercapacitors, electrocatalysis and environmental remediation have also been discussed. Based on reported works, it can clearly be noticed that features and potential applications of MXenes may be further improved by applying many alteration and functionalization strategies. This study also focuses on the current progresses and future prospective relating to MXene based composites, which will surely assist the scientists who are doing work in areas of academia and material sciences. MXenes ; Nanotechnology ; Supercapacitor ; Biochemical engineering ; Materials science ; Computer science ; Chemistry ; Engineering MXene and MAX Phase Materials ; Graphene research and applications ; 2D Materials and Applications
Authors: Jianxin Xie
Source: Materials Genome Engineering Advances (article, 2023-12-01)
Field: Materials Science — Materials Chemistry

Prospects of materials genome engineering frontiers Abstract Materials genome engineering represents the new frontier of materials research, and is disrupting the conventional “trial and error” paradigm for materials innovation. In the present perspective, the author reflects on the major achievements already made in five sub‐domains, including high‐efficiency materials computation and design, revolutionary experimental technologies, materials big data technologies, research and development of advanced materials, and industrial applications. Furthermore, the author lays out five crucial directions of future efforts for maturing the relevant technologies. These directions include cross‐scale modeling and computational design, artificial intelligence for materials science, automatic and intelligent experimentation, digital twin, and data resource management and sharing. Big data ; Computer science ; Data science ; Frontier ; Resource (disambiguation) ; Perspective (graphical) ; Systems engineering ; Engineering ; Artificial intelligence ; Data mining Machine Learning in Materials Science ; Titanium Alloys Microstructure and Properties ; Advanced Materials Characterization Techniques
Authors: W.E. Wallace | Arun S. Moorthy
Source: Journal of Forensic Sciences (article, 2023-05-18)
Field: Chemistry — Spectroscopy

<scp>NIST</scp> Mass Spectrometry Data Center standard reference libraries and software tools: Application to seized drug analysis The standard reference libraries and associated custom software provided by the National Institute of Standards and Technology's Mass Spectrometry Data Center (NIST MSDC) are described with a focus on assisting the seized drug analyst with the identification of fentanyl-related substances (FRS). These tools are particularly useful when encountering novel substances when no certified sample is available. The MSDC provides three standard reference mass spectral libraries, as well as six software packages for mass spectral analysis, reference library searching, data interpretation, and measurement uncertainty estimation. Each of these libraries and software packages are described with references to the original publications provided. Examples of fentanyl identification by gas chromatography-mass spectrometry (GC-MS) and by direct analysis in real-time (DART) mass spectrometry are given. A link to online tutorials is provided. NIST ; DART ion source ; Software ; Mass spectrometry ; Computer science ; Identification (biology) ; Database ; Reference data ; Chemistry ; Chromatography ; Electron ionization ; Programming language Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Analytical Chemistry and Chromatography
Authors: Muhammad Abiyyu Kenichi Purbayanto | Madhurya Chandel | Magdalena Birowska | Andreas Rosenkranz | Agnieszka Jastrzębska
Source: Advanced Materials (article, 2023-09-15)
Field: Materials Science — Materials Chemistry

Optically Active MXenes in Van der Waals Heterostructures The vertical integration of distinct 2D materials in van der Waals (vdW) heterostructures provides the opportunity for interface engineering and modulation of electronic as well as optical properties. However, scarce experimental studies reveal many challenges for vdW heterostructures, hampering the fine-tuning of their electronic and optical functionalities. Optically active MXenes, the most recent member of the 2D family, with excellent hydrophilicity, rich surface chemistry, and intriguing optical properties, are a novel 2D platform for optoelectronics applications. Coupling MXenes with various 2D materials into vdW heterostructures can open new avenues for the exploration of physical phenomena of novel quantum-confined nanostructures and devices. Therefore, the fundamental basis and recent findings in vertical vdW heterostructures composed of MXenes as a primary component and other 2D materials as secondary components are examined. Their robust designs and synthesis approaches that can push the boundaries of light-harvesting, transition, and utilization are discussed, since MXenes provide a unique playground for pursuing an extraordinary optical response or unusual light conversion features/functionalities. The recent findings are finally summarized, and a perspective for the future development of next-generation vdW multifunctional materials enriched by MXenes is provided. MXenes ; Heterojunction ; van der Waals force ; Materials science ; Nanotechnology ; Photonics ; Optoelectronics ; Physics ; Molecule MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene research and applications