jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: LCSC Santos | HLC Brandão | TM Pomponet | BO Barreto | IO Moura | CM Araújo
Source:  (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

PREVALÊNCIA DOS COCOS GRAM POSITIVOS NAS INFECÇÕES URINÁRIAS EM UMA POPULAÇÃO AMBULATORIAL DE SALVADOR, BAHIA Objetivo: As infecções do trato urinário (ITU) são frequentemente associadas a bactérias Gram negativas. No entanto, é possível encontrar bactérias Gram positivas envolvidas nessas infecções, embora com menor prevalência. Os principais Gram positivos envolvidos nas infecções urinárias incluem os gêneros Staphylococcus, Streptococcus e Enterococcus. A prevalência desses patógenos pode variar de acordo com diferentes fatores, como idade do paciente, presença de fatores de risco, ambiente hospitalar ou comunitário, uso de cateteres urinários ou histórico recente de uso de antibióticos. Entre os Gram positivos, o S. saprophyticus é muito comum em ITUs em mulheres jovens e saudáveis. O E. faecalis pode ser um patógeno significativo, especialmente em casos de infecções associadas a procedimentos invasivos ou à presença de cateteres urinários. O S. agalactiae também causa infecções. O S. aureus pode causar infecções, principalmente em casos de disseminação hematogênica a partir de focos infecciosos, embora em menor número. A finalidade deste trabalho é identificar qual o principal agente Gram positivo encontrado nas populações ambulatoriais. Método: Este estudo contempla uma análise retrospectiva dos dados das uroculturas positivas do período de janeiro a dezembro de 2022 de um laboratório de análises clínicas. Conclusão: Do total de 2.214 uroculturas positivas, 2.028 (91,60%) foram por bactérias Gram negativas e 186 (8,40%) por cocos Gram positivos. Destas, o E. faecalis foi responsável por 92 (49,46%), srguido por S. saprophyticus, por 62 (33,33%), S. agalactiae, por 19 (10,22%), Staphylococcus coagulase negativa, por nove (4,84%) e S. aureus, por apenas quatro (2,15%). Em relação ao gênero, o predomínio ocorreu no feminino, com 81,72%, dado semelhante ao descrito na literatura. A faixa etária predominante foi a de 21 a 60 anos, em 52,69% dos casos. Em conclusão, o Enterococcus faecalis foi o prevalente na nossa região dentro do contexto clinicoambulatorial. Medicine ; Gram ; Biology ; Genetics ; Bacteria Coconut Research and Applications ; Enterobacteriaceae and Cronobacter Research ; Agricultural and Food Sciences
Authors: MD Farace | BS Moura | L Moutinho | LF Amâncio | VDS Poletti | MEO Machado
Source:  (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

COMPARAÇÃO ENTRE ENSAIOS ABBOTT E ROCHE PARA DOSAGEM DE CA-125 Objetivo: CA-125 é uma glicoproteína da superfície celular de câncer de ovário e alguns tecidos normais. É produto do gene MUC16. O valor de corte é inferior a 35 U/ml. Está aumentado em doenças malignas (tuba uterina, carcinoma de ovário epitelial não mucinoso, adenocarcinoma cervical e endometrial, carcinoma de células escamosas de vulva ou colo do útero; tumores trofoblásticos, linfoma de Hodgkin comprometendo pleuropericárdio ou peritônio, câncer de pâncreas, fígado, pulmão) e em outras condições, como gravidez, endometriose, menstruação; derrame/inflamação pleural ou peritoneal; cirrose, necrose hepática, distúrbios gastrintestinais, hepáticos e pancreáticos, insuficiência renal e indivíduos saudáveis (1%). Ela é utilizada para monitoramento da resposta à quimioterapia. Diferentes ensaios não produzem valores equivalentes e podem não ser intercambiáveis. O objetivo deste trabalho é o estudo comparativo de métodos com ensaio alternativo para uso na rotina laboratorial. Método: A determinação quantitativa de CA-125 foi feita em 31 amostras de soro, conservadas entre 2ºC-8°C, pelos métodos quimioluminescência (Abbott – Architect I200®) e eletroquimioluminescência (Roche – Cobas e801®). Os dados foram submetidos à análise de comparação de métodos pelo software estatístico EP Evaluator® v12.3.0.2, sendo a quimioluminescência, em uso no serviço, considerado o método de referência. Conclusão: Os níveis de CA-125 variaram de 4,2 a 884,6 U/ml no ensaio Abbott® e 4,96 a 880 U/ml, no ensaio Roche®. A análise de regressão de Deming mostrou inclinação de 0,961 (IC 95% 0,913 a 1,008); intercessão 6,601 (IC 95% -3,438 a 16,639); erro padrão 24,020; coeficiente de correlação R = 0,9916 e bias 2,612 (2,578%). A correlação entre os métodos foi forte. Observa-se que o valor de corte no ensaio Abbott® 35 U/ml, pela regressão, corresponde a 40,2 U/ml, com intervalo de confiança de 95%, variando de 31,1 a 49,4 U/ml no ensaio Roche®. Physics ; Computer science Graphite, nuclear technology, radiation studies
Authors: Luiza Miziara Brochi | CCB Silva | DCS Mendonça
Source:  (article, 2023-01-01)
Field: Chemistry — Analytical Chemistry

A COLORAÇÃO DA TAMPA DO FRASCO IMPACTA NA DOSAGEM DE METAIS NA URINA? Objetivo: Avaliar possíveis interferências da coloração das tampas dos tubos cônicos na dosagem de metais pesados em rotinas de saúde ocupacional. Método: Foram coletadas 40 amostras de urina de pacientes voluntários de exame periódico ocupacional. A coleta dos recipientes supracitados foi realizada através de uma única micção, na qual o participante do estudo coletou a urina em um copo coletor e a transferiu para ambos os tubos. Estes foram encaminhados para análise, no entanto, somente os resultados do tubo cônico de tampa azul foram liberados para os pacientes; os resultados do tubo cônico de tampa incolor foram disponibilizados em planilha para análise e avaliação dos possíveis interferentes nos resultados. Como foram utilizados pacientes voluntários, todos foram submetidos ao termo de consentimento livre esclarecido. Todas as amostras foram submetidas ao mesmo processo pré-analítico de preparo e envio de material para o núcleo técnico operacional no Rio de Janeiro (RJ), para o setor de toxicologia, onde foram analisadas no equipamento ICPMS Agilent 7700 metodologias: ICP-MS (plasma indutivamente acoplado ao espectrômetro de massa). Conclusão: Após comparação de métodos quantitativos e qualitativos dos exames de mercúrio pré-jornada de trabalho, os resultados foram analisados estatisticamente para verificar a comparabilidade das amostras pela equipe de qualidade e área médica do laboratório, onde se observou que os resultados não sofreram variações de significância clínica. O uso do recipiente com tampa azul não interfere na dosagem do exame de mercúrio na urina. Referência: 1. Recomendações da Sociedade Brasileira de Patologia Clínica/Medicina Laboratorial (SBPC/ML): boas práticas em laboratório clínico. 1. Ed. Barueri (SP): Manole; 2020. Chemistry Dye analysis and toxicity
Authors: Rounak Jana | Sunita Kumari Malla | S. Ramakrishnan
Source: ACS Applied Polymer Materials (article, 2023-08-31)
Field: Materials Science — Materials Chemistry

Pore Size Tuning and Multifunctional Porous Polymer Matrices Using Mixtures of Polymerizable Porogens Use of polymerizable porogens (PolyPo), wherein the porogenic segment is linked to the polymerizable moiety either via a readily cleavable covalent bond or it is electrostatically bound as a counterion, was earlier shown by us to be an effective strategy for the preparation of porous polymers with a high density of functional groups lining the internal pore walls. The pore size was shown to vary with the size of the porogenic segment in both cases. Here, we examine the possibility to tune the pore size by mixing multiple pore-forming agents during polymerization. Three types of systems were studied: (i) the PolyPo, St-PEG-350, was mixed with varying amounts of free MPEG350 and polymerized in the presence of 50 wt % of divinyl benzene (DVB); (ii) St-PEG-350 was mixed with free MPEG of different molecular weights, namely, MPEG350, MPEG750, and MPEG-2000, and polymerized in the presence of 50 wt % of DVB; and (iii) a mixture of equal weights of two PolyPos, carrying MPEG segments of different molecular weights, was polymerized in the presence of 50 wt % of DVB. BET nitrogen adsorption and electron microscopy studies reveal an intricate interplay of several factors, namely, the relative amounts of the two porogenic components, their relative sizes, and finally whether the second component is an inert additive or another PolyPo influences the outcome. In summary, these systems provide an alternate strategy to regulate the nature of the porous polymer without having to resort to the synthesis of additional PolyPos. Finally, we explore an exciting possibility of preparing mesoporous monoliths, carrying both amine and carboxylic acid groups, in a single step; here, polymerization of DVB was done in the presence of a covalently linked PolyPo (source of amine) and an ionic PolyPo (source of carboxylic acid). It was noticed that the porogenic segments of the two porogens do not collocate but microphase-separate independently during the polymerization and hence leave behind amines and acid groups in distinct pores within the same matrix; this approach opens up an opportunity to design multifunctional catalytic matrices. Polymerization ; Polymer ; Porosity ; Dispersity ; Moiety ; Chemical engineering ; PEG ratio ; Adsorption ; Polymer chemistry ; Chemistry ; Materials science ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport
Authors: LC Bento | FA Sousa | Daniela Schimidell | MS Passaro | BG Nogueira | PC Miyamoto | EX Souto | NS Bacal
Source:  (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

PERFORMANCE DO DXFLEX NA QUANTIFICAÇÃO DE CÉLULAS CD34 POR PLATAFORMA ÚNICA Objetivo: O tratamento de eleição em muitas neoplasias hematológicas é o transplante de células-tronco hematopoiéticas (TCTH). A quantificação das células CD34+ por citometria de fluxo (CF) foi apontada como o indicador mais útil na quantificação das células progenitoras hematopoiéticas (CPH) nos diferentes produtos utilizados para TCTH. Neste estudo, avaliamos a performance do citômetro de fluxo DxFLEX (Beckman Coulter – BC) na quantificação de células CD34+ em comparação com o equipamento já validado e de uso em rotina, o Navios Flow Cytometer (BC). Método: Realizamos o total de 20 amostras, sendo 13 de produto de áferese e sete de sangue periférico. As amostras foram marcadas com CD45FITC/CD34PE/7AAD por 20 minutos no escuro e à temperatura ambiente. Na sequência, elas foram lisadas com 2 ml de Excellyse (Exbio) por 15 minutos. Após lise, 100 mcl de beads (FlowCount Beads – BC) de quantificação absoluta por plataforma única (PU) foram adicionados à amostra. A amostra foi adquirida em protocolo específico no Navios Flow Cytometer e, na sequência, em protocolo específico no DxFLEX, ambos seguindo as recomendações do protocolo ISHAGE. A análise foi realizada no próprio equipamento. Para a análise estatística, utilizamos a correlação de Pearson entre as duas plataformas. Conclusão: Os valores absolutos entre as plataformas Navios e DxFLEX foram estatisticamente satisfatórios, com uma correlação de Pearson de R = 0,9974. É importante que os settings do citômetro de fluxo estejam padronizados em protocolo específico para a aquisição, que a análise siga uma estratégia de gate sequencial (ISHAGE) para definição das células CD34 e que o número de eventos seja suficiente para garantir a precisão e a acurácia. Considerando que o coeficiente de variação máximo para essa técnica é de 10%, é necessário adquirir um mínimo de 100 eventos CD34+ e 75.000 eventos CD45+ para atingir tal precisão. O DxFLEX mostrou desempenho satisfatório, garantindo precisão e acurácia na quantificação de CPH por CF por meio da PU. Environmental science Catalytic Processes in Materials Science ; Nanocluster Synthesis and Applications
Authors: Chikara Hashimoto | Gautam Kumar | Shuichiro Hashimoto | Jun Suzuki
Source:  (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Hunt for Buried Treasures: Extracting Unclaimed Embodiments from Patent Specifications Patent applicants write patent specificationsthat describe embodiments of inventions.Some embodiments are claimed for a patent,while others may be unclaimeddue to strategic considerations.Unclaimed embodiments may be extracted byapplicants later and claimed incontinuing applications togain advantages over competitors.Despite being essential for corporate intellectual property (IP) strategies,unclaimed embodiment extraction is conducted manually,and little research has been conducted on its automation.This paper presents a novel task ofunclaimed embodiment extraction (UEE)and a novel dataset for the task.Our experiments with Transformer-based modelsdemonstratedthat the task was challenging as it requiredconducting natural language inference onpatent specifications, which consisted oftechnical, long, syntactically and semanticallyinvolved sentences.We release the dataset and code to foster this new area of research. Task (project management) ; Computer science ; Competitor analysis ; Automation ; Intellectual property ; Inference ; Patent visualisation ; Transformer ; Artificial intelligence ; Natural language processing ; Software engineering ; Engineering drawing ; Data science ; Engineering ; Business ; Systems engineering Machine Learning in Materials Science
Authors: Yoav Afik | P. S. Bhupal Dev | Anil Thapa
Source: arXiv (Cornell University) (preprint, 2023-05-30)
Field: Chemistry — Inorganic Chemistry

Hints of a new leptophilic Higgs sector? We show that a new leptophilic Higgs sector can resolve some intriguing anomalies in current experimental data across multiple energy ranges. Motivated by the recent CMS excess in the resonant $eμ$ channel at 146 GeV, we focus on a leptophilic two-Higgs-doublet model, and propose a resonant production mechanism for the neutral components of the second Higgs doublet at the LHC using the lepton content of the proton. Interestingly, the same Yukawa coupling $Y_{eμ}\sim 0.6-0.8$ that explains the CMS excess also addresses the muon $(g-2)$ anomaly. Moreover, the new Higgs doublet also resolves the recent CDF $W$-boson mass anomaly. The relevant model parameter space will be completely probed by future LHC data. Higgs boson ; Particle physics ; Physics Inorganic Fluorides and Related Compounds
Authors: Mohit Sharma | Manoj Kumar Nandi | Sarika Maitra Bhattacharyya
Source: arXiv (Cornell University) (preprint, 2023-06-28)
Field: Materials Science — Materials Chemistry

A comparative study of the correlation between the structure and the dynamics for systems interacting via attractive and repulsive potentials We present the study of the structure-dynamics correlation for systems interacting via attractive Lennard- Jones and its repulsive counterpart, the WCA potentials. The structural order parameter (SOP) is related to the microscopic mean-field caging potential. At a particle level, the SOP shows a distribution. Although the two systems have similar pair structures, their average SOP differs. However, this difference alone is insufficient to explain the well known slowing down of the dynamics in LJ system at low temperatures. The slowing down can be explained in terms of a stronger coupling between the SOP and the dynamics. To understand the origin of this system specific coupling, we study the difference in the microscopic structure between the hard and soft particles. We find that for the LJ system, the structural differences of the hard and soft particles are more significant and have a much stronger temperature dependence compared to the WCA system. Thus the study suggests that attractive interaction creates more structurally different communities. This broader difference in the structural communities is probably responsible for stronger coupling between the structure and dynamics. Thus the system specific structure-dynamics correlation, which also leads to a faster slowing down in the dynamics, appears to have a structural origin. A comparison of the predictive power of our SOP with the local energy and two body excess entropy shows that in the LJ system, the dynamics is driven by enthalpy, whereas in the WCA system, it is driven by entropy, and our SOP can capture both these contributions. Statistical physics ; Coupling (piping) ; Dynamics (music) ; Physics ; Entropy (arrow of time) ; Configuration entropy ; Molecular dynamics ; Chemical physics ; Materials science ; Thermodynamics ; Quantum mechanics Material Dynamics and Properties ; Statistical Mechanics and Entropy ; Theoretical and Computational Physics
Authors: Naoto Shiraishi
Source: arXiv (Cornell University) (preprint, 2023-10-19)
Field: Materials Science — Materials Chemistry

Wasserstein distance in speed limit inequalities for Markov jump processes The role of the Wasserstein distance in the thermodynamic speed limit inequalities for Markov jump processes is investigated. We elucidate the nature of the Wasserstein distance in the thermodynamic speed limit inequality from three different perspectives with resolving three remaining problems. In the first part, we derive a unified speed limit inequality for a general weighted graph, which reproduces both the conventional speed limit inequality and the trade-off relation between current and entropy production as its special case. In the second part, we treat the setting where the tightest bound with the Wasserstein distance has not yet been obtained and investigate why such a bound is out of reach. In the third part, we compare the speed limit inequalities for Markov jump processes with L$^1$-Wasserstein distance and for overdamped Langevin systems with L$^2$-Wasserstein distance, and argue that these two have different origins despite their apparent similarity. Mathematics ; Limit (mathematics) ; Jump ; Inequality ; Markov chain ; Entropy (arrow of time) ; Markov process ; Statistical physics ; Kullback–Leibler divergence ; Entropy production ; Graph ; Applied mathematics ; Mathematical analysis ; Discrete mathematics ; Statistics ; Physics ; Thermodynamics Graphene research and applications ; Diffusion and Search Dynamics ; Advanced Thermodynamics and Statistical Mechanics
Authors: Martin Pépin | Alfredo Viola
Source: arXiv (Cornell University) (preprint, 2023-03-26)
Field: Chemistry — Physical and Theoretical Chemistry

Asymptotic analysis and efficient random sampling of directed ordered acyclic graphs Directed acyclic graphs (DAGs) are directed graphs in which there is no path from a vertex to itself. DAGs are an omnipresent data structure in computer science and the problem of counting the DAGs of given number of vertices and to sample them uniformly at random has been solved respectively in the 70's and the 00's. In this paper, we propose to explore a new variation of this model where DAGs are endowed with an independent ordering of the out-edges of each vertex, thus allowing to model a wide range of existing data structures. We provide efficient algorithms for sampling objects of this new class, both with or without control on the number of edges, and obtain an asymptotic equivalent of their number. We also show the applicability of our method by providing an effective algorithm for the random generation of classical labelled DAGs with a prescribed number of vertices and edges, based on a similar approach. This is the first known algorithm for sampling labelled DAGs with full control on the number of edges, and it meets a need in terms of applications, that had already been acknowledged in the literature. Directed acyclic graph ; Mathematics ; Vertex (graph theory) ; Combinatorics ; Directed graph ; Topological sorting ; Path (computing) ; Discrete mathematics ; Computer science ; Graph History and advancements in chemistry ; Topological and Geometric Data Analysis ; Data Management and Algorithms
Authors: Vikas Tiwari | Tarak Karmakar
Source: ChemRxiv (preprint, 2023-03-20)
Field: Materials Science — Materials Chemistry

Understanding Molecular Aggregation of Ligand-protected Atomically-Precise Metal Nanoclusters Atomically precise ligand-protected nanoclusters (MPC) have emerged as an important class of molecules due to their unique structural features and diverse potential applications, including nano-electronics, bio-imaging, as sensors and drug carriers. Understanding the atomistic details of their intermolecular interaction is of paramount interest for designing, synthesizing, and system-specific applications. Crystal structures of various MPCs provide details related to molecular packing and intermolecular interactions. While these experiments reveal macroscopic, mostly static properties, they are often limited by the spatial and temporal resolutions in delineating the microscopic dynamical details. Here we apply molecular dynamics and enhanced sampling simulations to study the aggregation of Au25(pMBA)18 MPCs in the solution phase. The MPCs interact via both hydrogen bonds and π-stacks between the aromatic ligands to form stable dimers, oligomers, and periodic crystals. The free energy profiles obtained from enhanced sampling simulations of dimerization reveal a pivotal role of the protonated states of the ligands as well as the solvation shell in mediating the molecular aggregation process in solution. In the solid phase, the MPCs’ ligands have suppressed conformational flexibility owing to many facile intermolecular hydrogen bonds and π- stacks. Our work provides unprecedented molecular-level details of the aggregation process and conformational dynamics of MPCs ligands in the solution and crystalline phases, which will help rational design of new MPCs with specific properties. Nanoclusters ; Intermolecular force ; Molecular dynamics ; Chemical physics ; Metadynamics ; Hydrogen bond ; Solvation ; Molecule ; Ligand (biochemistry) ; Materials science ; Nanotechnology ; Small molecule ; Supramolecular chemistry ; Chemistry ; Computational chemistry ; Crystallography ; Crystal structure Nanocluster Synthesis and Applications ; Pharmacological Effects and Toxicity Studies ; Advanced Nanomaterials in Catalysis
Authors: Hoang Thanh Nguyen | Ting-long Lan | Nguyen Minh Tuan
Source: Communications in Physics (article, 2023-08-12)
Field: Materials Science — Materials Chemistry

Effect of dipolar interaction on magnetic properties of magnetite nanoparticles system: a simulation study Superparamagnetic iron oxide nanoparticles are a potential candidate for novel research. The inter-particle interactions play a signiﬁcant role in determining the overall magnetic behavior of a magnetic nanoparticle assembly, especially in dipolar interaction. In this paper, we have synthesized a practical sample and then applied an atomistic spin model simulation study with input parameters obtained from experimental measurements to investigate the influence of the dipolar interaction on the magnetic properties of Fe3O4 magnetite nanoparticles. Superparamagnetism ; Magnetite ; Materials science ; Nanoparticle ; Dipole ; Magnetic nanoparticles ; Magnetic dipole–dipole interaction ; Magnetite Nanoparticles ; Iron oxide nanoparticles ; Nanotechnology ; Chemical physics ; Magnetization ; Physics ; Magnetic field Magnetic Properties and Synthesis of Ferrites ; Iron oxide chemistry and applications ; Characterization and Applications of Magnetic Nanoparticles