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Data: 23/05/2024 - 10:10 11:10 |
| Salão Rubi |
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Impacto na química de ferramentas de inteligência artificial e modelos de língua em grande escala
Osvaldo N. Oliveira Jr.
(IFSC-USP)
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Chair
Antônio Carlos Doriguetto
(UNIFAL)
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Resumo: Avanços recentes em aprendizado de máquina com redes neurais profundas e modelos de língua em grande escala indicam que a descoberta de conhecimento a partir da mineração da literatura científica será totalmente transformada com ferramentas como o ChatGPT. Antes que essas ferramentas possam fazer suas próprias descobertas de forma autônoma, são necessárias estratégias de análise de dados. Nesta palestra, discuto o arcabouço de um sistema para descoberta de conhecimento que inclui procedimentos para selecionar artigos relevantes de uma pesquisa na literatura, visualizá-los e agrupá-los em comunidades e, em seguida, resumir o conteúdo de tópicos específicos. A implementação deve ser feita combinando técnicas de visualização de informação com abordagens de aprendizado de máquina e ferramentas do tipo ChatGPT com capacidade de processamento de línguas naturais. Essa estratégia obviamente se aplica a qualquer área do conhecimento. Para a química, em particular, pode-se também usar sistemas inteligentes para a descoberta de novos materiais e propriedades. Para diagnóstico e monitoramento, por outro lado, tal arcabouço permite utilizar dados multimodais de fontes distintas, ou seja, dados científicos, imagens, vídeos e texto. O conjunto de ferramentas inteligentes que já podem ser desenvolvidas com a tecnologia atual modificará de maneira a drástica a pesquisa, ensino e inovação em química, principalmente com a substituição de humanos em tarefas intelectuais.
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| Salão Agata |
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Establishing interdisciplinary collaborations and inspiring undergraduate students with Natural Products Chemistry
Katherine Maloney
(Point Loma Nazarene University, EUA)
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Chair
Mary Ann Foglio
(UNICAMP)
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Abstract: Engaging undergraduate students in original research can be a challenging but immensely rewarding undertaking for the PIs and students alike. In this talk, I'll share a story that started with the observation that the soft coral Sarcophyton glaucum was not a single species but a complex of at least seven genetically distinct clades, representing cryptic species. This abundant soft coral had been the subject of decades of study by natural products chemists, who observed a frustratingly variable pattern of production of biologically active natural products. We hypothesized that the seemingly arbitrary secondary metabolism of S. glaucum might actually not be random at all, but the natural result of researchers unwittingly collecting different (and perhaps mixtures of) cryptic species. That hypothesis formed the basis for a grant proposal, and a collecting trip in Palau. Ten years, an institutional move, one applied math collaborator, twelve undergraduates, a sabbatical, and a community mass spectrometry data platform later, we were able to show a strong correlation between cryptic species membership and chemical profiles, and to identify the chemical drivers of this difference as the cembranoid diterpenes sarcophine and isosarcophytoxides.
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| Salão Topázio |
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Entenda o acordo de acesso aberto ACS-CAPES: um caminho para ampliar o impacto e visibilidade global da sua pesquisa
Regiane Bracchi
(ACS Publications)
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Chair
Claudia Moraes de Rezende
(UFRJ)
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Em breve mais informações
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| Salão Esmeralda |
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Desafios metrológicos em relação ao uso de nanomateriais como sondas analíticas ópticas
Ricardo Queiroz Aucélio
(PUC-Rio)
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Chair
Maria Luiza Rocco Duarte Pereira
(UFRJ)
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Abstract: The growing use of nanomaterials in analytical chemistry is due to their peculiar electronic and optical characteristics arising from the behavior of matter at the nanoscale. Such applications can be classified as "Typical Applications", the ones contributing in improving performance in existing approaches, or "Unique Applications", those that exist solely due to the characteristics of nanomaterials. This has raised questions regarding the quality of the results in terms of reproducibility and measurement uncertainty since there is a certain degree of variability in the characteristics of nanomaterials, for example, size, surface charge, degree and type of functionalization. These variations occur even for nanomaterials produced in one batch, and the degree of variability may be greater when comparing different batches. This conference will present results arising from the experience at the LEEA-PUC-Rio in developing analytical methods based on the use of nanomaterials (metallic nanoparticles and quantum dots) in spectroanalytical applications in which these nanomaterials are used as probes or as photocatalysts for analytical purposes. Furthermore, advantages from the point of view of green analytical chemistry will be highlighted.
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Data: 23/05/2024 - 11:15 12:15 |
| Salão Safira |
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Use of human health risk indices in the assessment of inorganic contamination in environmental and food matrices
Sérgio Luis Costa Ferreira
(UFBA)
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Chair
Adalgiza Fornaro
(IAG-USP)
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Abstract: In recent years, pollution and ecological risk indices have been widely
used to evaluate inorganic contamination in environmental and food matrices.
The single and integrated indices used for the toxicological evaluation of
environmental samples are: Geoaccumulation index, Enrichment factor,
Contamination factor, Pollution Index, Ecological risk factor, Pollution Load
Index, Degree of contamination, and potential ecological risk index[1].
For food samples, the used indices are Estimated Weekly Intakes, Target
Hazard Quotient, Maximum Safe Consuming Quantity, and Target
Carcinogenic Risk. The integrated indices are Hazard Index (HI)-THQ and
Hazard Index (HI)-TCR[2].
In this lecture, we will present results regarding a risk assessment
carried out on soil samples collected from Santo Amaro City, Bahia, which has
historical lead and cadmium contamination[3]. In addition, results of noncarcinogenic indices applied in evaluating inorganic mercury data found in
fifty-one sardine samples acquired in neighborhoods from Salvador City,
Bahia, will be discussed didactically[4].
References
[1] S.L.C. Ferreira, J.B. da Silva Junior, I.F. dos Santos, O.M. de Oliveira, V.
Cerda, A.F. Queiroz, Use of pollution indices and ecological risk in the
assessment of contamination from chemical elements in soils and sediments
Practical aspects, Trends in Environmental Analytical Chemistry 35 (2022)
e00169.
[2] S.L.C. Ferreira, V. Cerda, F.A. Cunha, V.A. Lemos, L.S. Teixeira, W.N. dos
Santos, J.D. Coutinho, I.S.d.A. Porto, R.F. de Jesus, Application of human
health risk indices in assessing contamination from chemical elements in food
samples, TrAC Trends in Analytical Chemistry (2023) 117281.
[3] S.L.C. Ferreira, C.C. Lima, R.J.L. Garcia, J.B. da Silva Júnior, J.J. Coutinho,
K.S. Garcia, S.A. Rocha Soares, L. Oliveira dos Santos, Risk Assessment of
Toxic Elements in Surface Soils Collected Near and Far from a Deactivated
Lead Smelter in Bahia, Brazil, Analytical Letters (2024) 1-14.
[4] I.S. Porto, S.V. Dantas, C.S. Felix, F.A. Cunha, J.B. de Andrade, S.L.C.
Ferreira, Human health risk assessment of mercury in highly consumed fish
in Salvador, Brazil, Marine Pollution Bulletin 198 (2024) 115842.
[CNPq, CAPES, FAPESB, INCT-Energia e Ambiente]
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| Salão Esmeralda |
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Merging catalysis and nanoscience
Daniela Zanchet
(UNICAMP)
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Chair
Marco André Fraga
(INT)
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Abstract: Catalysis and Nanoscience share an intrinsic bond and are pivotal in addressing the enormous challenges outlined by the 2030 Agenda for Sustainable Development set by the United Nations. Heterogeneous catalysts, such as metal-supported catalysts, are nanomaterials in which the exposed surface and the nature of the atomic sites determine the catalytic properties. The development of nanotechnology over the past 25 years provides us with tools to observe and manipulate at the nanoscale, bringing the opportunity to design more realistic model catalytic systems and enabling detailed characterization under reaction conditions. Our research group has been working in heterogeneous catalysis and nanomaterials, following the synthesis-advanced characterization-catalytic performance approach. Our focus lies on strategic reactions such as the chain of reactions to produce H2 (catalytic reforming reactions of renewable sources, water-gas shift, and preferential oxidation of CO), CO2 conversion, and the upgrading of biomass derivatives. In this talk, I will discuss this fascinating matching between Catalysis and Nanoscience, presenting recent examples and opportunities.
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| Salão Agata |
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Processos avançados para produção de extratos fenólicos a partir de produtos naturais e resíduos agroindustriais: Análise in silico, in-line e on-line
Mauricio Ariel Rostagno
(UNICAMP)
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Chair
Ana Paula Silveira Paim
(UFPE)
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Resumo: Os compostos fenólicos têm sido objeto de intensa investigação pela comunidade científica devido às suas notáveis propriedades biológicas e potenciais aplicações em diversas indústrias, incluindo a farmacêutica e de alimentos. No entanto, explorar plenamente seu potencial requer a extração eficiente desses compostos a partir de fontes naturais. Este processo, embora vital, apresenta uma série de desafios complexos que precisam ser superados. A diversidade estrutural dos compostos fenólicos, suas características variáveis que requerem diferentes condições e o processo complexo de extração, que envolve várias etapas, tornam a obtenção desses compostos um desafio significativo. Além disso, a biossíntese dos fenólicos é muitas vezes induzida por estresse, resultando em concentrações variáveis, o que adiciona uma camada adicional de complexidade ao processo. Adicionalmente, o processamento dos materiais de origem pode afetar a composição dos extratos resultantes, e muitas vezes a análise só é realizada após a conclusão do processo, o que limita a capacidade de ajustes em tempo real. Para enfrentar esses desafios, diversas tecnologias estão sendo desenvolvidas. Na palestra em questão, serão abordados diversos aspectos da produção de extratos fenólicos a partir de produtos naturais e resíduos agroindustriais, com ênfase em técnicas avançadas e análises computacionais. Uma abordagem promissora é a seleção do solvente de extração por meio de ferramentas computacionais, que permitem a identificação de solventes mais adequados para a extração de compostos específicos, levando em consideração fatores como polaridade, solubilidade e seletividade. Além disso, a utilização de solventes alternativos em consonância com os princípios da química verde tem sido explorada para tornar o processo de extração mais sustentável e ecologicamente correto. A combinação e acoplamento de diferentes técnicas de extração, como ultrassom, extração com líquidos pressurizados e extração em fase sólida, têm se mostrado eficazes para aumentar a eficiência e seletividade da extração, resultando em extratos de maior qualidade. O acoplamento dessas técnicas com detectores inline permite o monitoramento e quantificação dos compostos durante o processo de extração, possibilitando ajustes em tempo real para otimização dos resultados.Além disso, o acoplamento online com cromatografia líquida proporciona um monitoramento contínuo do processo de extração, permitindo a quantificação dos compostos e a criação de perfis 2D que caracterizam a amostra ao longo do tempo. Essas técnicas avançadas e análises em tempo real representam um avanço significativo na produção de extratos fenólicos, permitindo uma abordagem mais precisa e eficiente na extração desses compostos valiosos. A palestra irá destacar os desafios enfrentados na produção de extratos fenólicos e apresentar as tecnologias e abordagens mais recentes para superá-los, visando maximizar o potencial desses compostos na indústria farmacêutica, de alimentos e outras áreas.
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| Salão Rubi |
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Métodos Bioeletroquímicos: Nova fronteira para tratamento de efluentes e produção de energia consociada
Adalgisa Rodrigues de Andrade
(USP - Ribeirão Preto)
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Chair
Christiane de Arruda Rodrigues
(UNIFESP)
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Resumo: Neste seminário serão apresentados os resultados de estudos com células microbianas obtidos no laboratório de Eletrocatálise e Eletroquímica Ambiental - LEEA - Departamento de Química da Faculdade de Filosofia Ciências e Letras de Ribeirão Preto/USP. Incialmente será feita uma breve introdução e contextualização da importância dos sistemas bioeletroquímico (BES), suas aplicações, potencialidades e desafios tecnológicos para sua implementação. Os sistemas BES estão alinhados com sistemas ambientalmente mais sustentáveis, é uma área multidisciplinar onde envolve conhecimentos de eletroquímica, bioquímica, biologia e engenharia permitindo ser aplicado para diversos tipos de poluentes ou produtos de baixo valor agregado visando síntese de produtos mais interessantes. Os resultados mostrarão a possibilidade de utilizar resíduos em uma nova fronteira para aplicação da eletroquímica.
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Data: 23/05/2024 - 13:00 14:00
Conferência Empresa |
| Salão Esmeralda |
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A importância da Química na indústria de saneantes
Paulo Engler
Diretor Executivo - ABIPLA
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Em breve mais informações
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| Salão Real |
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Novas Fronteiras em Espectroscopia no Infravermelho Médio: Explorando Aplicações e Inovações
Luciana Terra
(Agilent)
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Em breve mais informações
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Data: 25/05/2024 - 10:10 11:10 |
| Salão Rubi |
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Forensic Chemistry: science, technology and innovation for solving crimes
Clésia Cristina Nascentes
(UFMG)
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Chair
Wendell Karlos T. Coltro
(UFG)
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Abstract: The United Nations Office on Drugs and Crime (UNODC) has revealed that crime rates are soaring, with criminals becoming increasingly sophisticated in their methods. This includes the rise of new synthetic drugs, the counterfeiting and adulteration of various products, cybercrimes, and more. To effectively combat these criminal activities, it is imperative that scientific and technological advancements in the forensic science. In this lecture, we will explore some important contributions of Analytical Chemistry to forensic investigation.
One of the groundbreaking contributions lies in the ability to detect new psychoactive substances (NPS) in illicit drugs and biological samples. In the past decade alone, over 800 different NPS was introduced in the drug market, cunningly designed to evade the law and make seizures more challenging. Moreover, these NPS have become a grave public health concern in numerous countries, as users often remain oblivious to the toxicological effects of these substances, thereby increasing the risk of chemical dependency, long-term consequences, and even death. Hence, it is of utmost importance to develop swift and simple methods for identifying these new psychoactive substances in illicit drugs, as well as strategies to assess their toxicity. Another important contribution of Analytical Chemistry lies in its ability to identify counterfeit medicines and consumer products through simple and cost-effective analyses. The trade of counterfeit products rakes in millions of dollars each year, and the advent of online purchases has only facilitated this illegal market. Our research group has devised methods to identify counterfeit products, utilizing techniques such as paper spray ionization mass spectrometry, FTIR, and Raman spectroscopy. Lastly, I will address the challenges related the forensic science research and emphasize the significance of collaboration between the academic and forensic sectors. Only through this partnership can we ensure that scientific and technological advancements are effectively applied to solve crimes and promote the justice.
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| Salão Safira |
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Exploring the chemical space and multiverse of Latin American natural products
José Luiz Medina Franco
(Universidad Nacional Autónoma de México)
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Chair
Gustavo Henrique G. Trossini
(USP)
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Abstract: The number of databases of natural products (NPs) has increased substantially. Latin America is extraordinarily rich in biodiversity, enabling the identification of novel NPs, which has encouraged both the development of databases and the implementation of those that are being created or are under development. In a collective effort from several Latin American countries, herein we introduce the first version of the Latin American Natural Products Database (LANaPDB), a public compound collection that gathers the chemical information of NPs contained in diverse databases from this geographical region. The current version of LANaPDB unifies the information from six countries and contains 12,959 chemical structures. The structural classification showed that the most abundant compounds are the terpenoids (63.2%), phenylpropanoids (18%) and alkaloids (11.8%). From the analysis of the distribution of properties of pharmaceutical interest, it was observed that many LANaPDB compounds satisfy some drug-like rules of thumb for physicochemical properties. The concept of the chemical multiverse was employed to generate multiple chemical spaces from two different fingerprints and two dimensionality reduction techniques. Comparing LANaPDB with FDA-approved drugs and the major open-access repository of NPs, COCONUT, it was concluded that the chemical space covered by LANaPDB completely overlaps with COCONUT and, in some regions, with FDA-approved drugs. LANaPDB will be updated, adding more compounds from each database, plus the addition of databases from other Latin American countries.
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| Salão Esmeralda |
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Data-driven predictions of organic reactivity and selectivity
Robert S. Paton
(Colorado State University)
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Chair
Emilio Carlos de Lucca Júnior
(UNICAMP)
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Abstract: Quantum chemical models of reaction mechanism and selectivity provide a powerful tool to explain the outcome of laboratory experiments. However, since many reactions involve several steps and multiple conformers, the computational expense of QM approaches often prevent their application to predict reaction outcomes more broadly. Surrogate machine-learning models with quantum chemical accuracy at a fraction of the computational cost are set to transform the accessibility of computational predictions of reactivity and selectivity. I will discuss machine learning efforts utilizing knowledge and data from QM studies to generate surrogate models for the large-scale prediction of various atomic and molecular properties. We have developed graph neural networks to predict computational and experimental observables such as spin density, chemical shift, thermochemistry and reactivity. In this talk I discuss the performance of these models in high-throughput predictions of reactivity and selectivity of heteroaromatics and in goal-directed molecular optimization of stable organic radicals, along with strategies to improve model transferability.
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Data: 25/05/2024 - 11:15 12:15 |
| Salão Agata |
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MOF-Polymer Hybrids: At the Interface of New Materials
Seth Cohen
(UCSD/USA)
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Chair
Luiz Antonio Sodré Costa
(UFJF)
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Abstract: Hybrid materials of metal-organic frameworks (MOFs) and polymers have gained interest as processible composites that might be suitable for a wide range of applications. Several approaches have been pursued to create MOF-polymer composites, including mixed-matrix membranes (MMMs) prepared with MOFs, polymer-decorated MOF particles, and MOFs constructed from polymer building blocks referred to as polyMOFs. The design, synthesis, and unusual properties of these MOF-polymer composite materials will be presented and discussed.
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| Salão Rubi |
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Aspectos químicos e regulatórios que envolvem a pesquisa e desenvolvimento de derivados da planta cannabis
Ubiracir Fernandes Lima Filho
(CFQ)
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Em breve mais informações
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Data: 25/05/2024 - 13:00 14:00
Conferência Empresa |
| Salão Ágata |
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Cromatografia Gasosa Bidimensinal Abrangente, o estado da arte!
Tiago Schena
(LECO)
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Em breve mais informações
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Data: 25/05/2024 - 14:00 15:30 |
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