Review
Chemistry, Multidisciplinary
Hadi Parastar, Roma Tauler
Summary: This Review summarizes the analysis of big (bio)chemical data using multivariate chemometric methods and discusses the challenges faced by analytical research. It emphasizes the potential of chemometric methods in solving BBCD problems in chromatographic, spectroscopic, and hyperspectral imaging measurements, with applications to omics sciences. The review provides insights on addressing analysis of BBCD, obtaining reliable qualitative and quantitative results. It discusses the importance of big data in (bio)chemistry, presents analytical tools for generating BBCD, and the theoretical background and limitations of chemometric methods when applied to BBCD. The review highlights the importance of chemometric methods in analyzing BBCD in different chemical disciplines with examples.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Polymer Science
Sindre Nordmark Olufsen, Per Nygard, Catarina Ines Teixeira Pais, Giovanni Perillo, Odd Sture Hopperstad, Arild Holm Clausen
Summary: This study investigates the mechanical response of chemically degraded PA11 under different temperature, strain rate, and stress triaxiality conditions, showing varying tensile behaviors from ductile to brittle as the degradation level increases. The reduced plasticity of the material with increasing degradation is amplified by lower temperature, notch radius, or plasticizer content. The study demonstrates that both brittle and ductile responses can be obtained for the same state of chemical degradation by altering loading conditions.
Article
Environmental Sciences
Gerjen H. Tinnevelt, Olga Lushchikova, Dillen Augustijn, Mathijs Lochs, Rinze W. Geertsma, Machteld Rijkeboer, Harrie Kools, George Dubelaar, Arnold Veen, Lutgarde M. C. Buydens, Jeroen J. Jansen
Summary: River water is an important source of drinking water in the Netherlands, and continuous monitoring of its quality is necessary. A study has demonstrated that flow cytometry combined with chemometrics can be used for automated assessment of river water quality and serve as an early warning system for harmful contaminants. This method saves time and detects abnormal phytoplankton behavior quickly and accurately.
ENVIRONMENT INTERNATIONAL
(2022)
Article
Polymer Science
Frederico G. de A. Dias, Amanda G. Veiga, Antonio Pedro A. da C. P. Gomes, Marysilvia F. da Costa, Maria Luiza M. Rocco
Summary: Polyamide 11 is a commonly used thermoplastic material for fabricating the pressure sheath of flexible lines in offshore oil exploration. Analysis of two samples revealed that during operation, hydrolysis, methanolysis, and transesterifications occur due to the presence of alcohols in the riser.
POLYMER DEGRADATION AND STABILITY
(2022)
Article
Polymer Science
Danyelle R. da Costa, Marysilvia F. da Costa, Frode Grytten
Summary: This study assesses the aging of PA11 in two fluids with different acid concentrations but the same pH. The goal is to quantify the impact of the amount of acid molecules on the polymer structure and evaluate the aging of PA11.
JOURNAL OF APPLIED POLYMER SCIENCE
(2022)
Article
Chemistry, Analytical
Vitaly Panchuk, Yuriy Petrov, Valentin Semenov, Dmitry Kirsanov
Summary: Quantitative analysis of spent nuclear fuel is difficult due to high radioactivity, complex chemical composition and safety requirements. A novel approach based on X-ray fluorescence radiation from SNF samples induced by fission products radioactivity is proposed. The complex spectra can be effectively analyzed through chemometric data processing for quantification of elements. The approach has been validated for direct analysis of U, Zr and Mo in SNF raffinate.
ANALYTICA CHIMICA ACTA
(2023)
Article
Biochemistry & Molecular Biology
Michal Wronski, Jakub Trawinski, Lukasz Komsta, Robert Skibinski
Summary: Chemometric analysis identified nine forced degradation products of maraviroc. This study subjected the antiretroviral drug to various stress conditions such as photolysis, oxidation, hydrolysis, and electrochemical transformation. It was found that maraviroc is susceptible to UVA, H2O2, and electrochemical degradation, while being resistant to hydrolysis. Electrochemical transformation, especially on the platinum electrode, partially mimics the forced degradation processes, particularly in terms of redox reactions. These findings suggest that electrochemical methods can be cost-effective and rapid supplements to commonly used forced degradation procedures.
Article
Polymer Science
Do Van Cong, Nguyen Vu Giang, Tran Huu Trung, Thai Hoang, Tran Dai Lam, Do Quang Tham, Nguyen Thi Huong
Summary: The study focuses on the modification of alkaline pre-treated jute fibers using VTMS, evaluating the effect of silanization on the interaction and adhesion between fibers and PA11 resin. Results showed that silanized jute biocomposites exhibited improved mechanical properties and environmental resistance compared to untreated fiber composites.
JOURNAL OF APPLIED POLYMER SCIENCE
(2022)
Article
Engineering, Environmental
Heather M. Felmy, Andrew J. Clifford, Adan Schafer Medina, Richard M. Cox, Jennifer M. Wilson, Amanda M. Lines, Samuel A. Bryan
Summary: Molten salt reactors have the potential to support green energy goals, and the development of new technology like online monitoring tools can aid in their licensing and deployment. Advanced Raman spectroscopy systems paired with chemometric analysis can provide real-time and highly accurate analysis of species like iodine in off-gas streams, laying the foundation for applications in molten salt reactor off-gas analysis and other chemical processes.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Review
Chemistry, Analytical
Fabjola Bilo, Paola Cirelli, Laura Borgese
Summary: This review explores the application of X-ray fluorescence (XRF) spectrometry for elemental analysis of particulate matter (PM) in air quality monitoring. It discusses the fundamentals of XRF, experimental configurations, PM sampling devices and substrate, sample preparation strategies, qualitative and quantitative analysis, as well as the challenges faced by XRF in becoming a reliable analytical technique for PM analysis.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY
(2024)
Article
Spectroscopy
Wan-Jun Long, Hai-Long Wu, Tong Wang, Ming-Yue Dong, Lu-Zhu Chen, Ru-Qin Yu
Summary: In this study, the geographical origin of Gastrodia elata was identified using fluorescence and chemometric methods. Discriminant models were able to differentiate Gastrodia elata samples from different geographical origins accurately, with the kNN method showing the highest accuracy and reliability. This proposed method presents a promising alternative for determining the geographical origin of traditional Chinese medicines.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Automation & Control Systems
Niloofar Rahmani, Ahmad Mani-Varnosfaderani
Summary: This study used excitation-emission fluorescence spectroscopy and sparse chemometric methods to classify and detect adulteration of grape seed oil (GSO). The results showed that this method can be a reliable tool for quality control and adulteration detection of oil samples in the food industry and commerce.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2023)
Article
Chemistry, Applied
Carmen R. Tubio, Ruben Seoane-Rivero, Ander Garcia, Adriana Gallardo, Laura Dominguez Salaverria, Ane Libe Alonso Amondarian, Koldo Gondra Zubieta, Senentxu Lanceros-Mendez
Summary: This study focuses on the development of epoxy-based composites with both protective and self-sensing capabilities using YAG:Ce particles. The effects of exposure to different degradation environments on the properties of the composites were investigated. The results demonstrate the self-sensing capabilities of the system and the effectiveness of fiberglass reinforced epoxy layered structures as protective coatings.
PROGRESS IN ORGANIC COATINGS
(2022)
Article
Chemistry, Analytical
Zhenguo Lv, Guangzhe Yao, Minglei Ge, Yu Bai, Mengxuan Wu, Huizi Ouyang, Jihong Feng, Jun He
Summary: This study established a comprehensive strategy for quality evaluation of Physochlainae Radix (PR) by integrating qualitative identification, quantitative analysis, and chemometric methods. The results showed that LC-MS combined with multivariate statistical analysis provided a comprehensive and effective means for discriminating PR samples from different origins and explaining its intrinsic quality characteristics.
JOURNAL OF SEPARATION SCIENCE
(2023)
Article
Materials Science, Composites
Mohamed Sahnoune, Mustapha Kaci, Helene Garay, Jose-Marie Lopez-Cuesta, Mohamed Mahlous
Summary: This study investigated the effect of gamma irradiation on neat Polyamide-11 (PA11) and PA11 filled with halloysite nanotubes (HNTs). The results showed that the presence of HNTs limited the impacts of gamma irradiation through a barrier effect. Experimental design revealed the optimum irradiation dose for achieving optimal thermal and mechanical properties.
JOURNAL OF THERMOPLASTIC COMPOSITE MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Fabiana Passamani, Isadora Aurora Guerra, Paulo Roberto Filgueiras, Bianca Aloise Maneira Correa Santos, Arlan da Silva Goncalves
Summary: This study used molecular modeling to investigate the absorption and structural changes of benzophenone molecules under UV radiation, aiming to find safer and more effective photoprotectors. The results showed that compounds with disubstitution at the ortho and para positions exhibited higher reactivity.
ORBITAL-THE ELECTRONIC JOURNAL OF CHEMISTRY
(2022)
Article
Food Science & Technology
Matthews S. Martins, Marcia H. Nascimento, Leonardo L. Barbosa, Luciene C. G. Campos, Maneesh N. Singh, Francis L. Martin, Wanderson Roma, Paulo R. Filgueiras, Valerio G. Barauna
Summary: This study tested the application of ATR-FTIR spectroscopy to detect and quantify adulteration of WPC with WF. The results showed that ATR-FTIR spectroscopy is an effective method for identifying and quantifying wheat flour adulteration in WPC, with high prediction accuracy.
LWT-FOOD SCIENCE AND TECHNOLOGY
(2022)
Review
Chemistry, Analytical
Nayara Araujo dos Santos, Maira Kerpel dos Santos, Jose Almirall, Wanderson Roma
Summary: Cannabinomics is a scientific field that focuses on studying the natural compounds found in the Cannabis plant, including cannabinoids, for various applications such as medicine, bioconstruction, materials, and biofuels. However, due to the complex chemical nature and diverse constituents of the Cannabis plant, there are still numerous unexplored applications. Therefore, further studies and advancements in analytical instrumentation and identification methods are crucial for better understanding its composition and organization.
FORENSIC CHEMISTRY
(2023)
Article
Chemistry, Applied
Larissa Silva de Souza, Cristina Luz Tosta, Jessica Rodrigues Pereira de Oliveira Borlot, Marcia C. B. N. Varricchio, Rodrigo Rezende Kitagawa, Paulo Roberto Filgueiras, Ricardo Machado Kuster
Summary: The ethanol extract from Euphorbia tirucalli L. and its latex suspended in water are used in Brazil for the treatment of various diseases, including cancer. This study aimed to determine the cytotoxic effects of the ethanol extract on gastric adenocarcinoma cells (AGS) and analyze its chemical composition. Hexane and aqueous fractions of the extract showed higher cytotoxicity on AGS cells. Analysis revealed the presence of triterpene compounds in the hexane fraction and ellagic acid as the main phenolic compound in the aqueous extract, suggesting that these components contribute to the greater cytotoxic activity of the ethanol extract compared to latex.
NATURAL PRODUCT RESEARCH
(2023)
Article
Chemistry, Analytical
Nayara Araujo dos Santos, Wanderson Romao
Summary: Cannabis is a widely distributed plant that has been used for food, textiles, and medicinal purposes throughout history. Despite its long history of use, its chemical complexity has limited our understanding of its full potential. This review article aims to provide a comprehensive overview of Cannabis science, including its composition, classification, the synthesis of its main constituents (cannabinoids), its contributions to medicine, and its recreational use. By synthesizing these main topics, readers can gain a holistic view of Cannabis.
FORENSIC CHEMISTRY
(2023)
Article
Energy & Fuels
Jarlene da C. Silva, Lindamara M. Souza, Victor R. Fonseca, Wanderson Romao, Watson Loh, Elizabete F. Lucas
Summary: The identification of petroleum molecules or classes that stabilize water-in-oil emulsions is crucial for efficient treatment methods. This study aimed to obtain fractions of interfacially active and non-interfacially active molecules from asphaltic petroleum samples and compare them to a fraction isolated from the same sample. Various spectroscopic and analytical techniques were used to characterize the samples, and the results indicated the presence of both maltenes and asphaltenes at the water-oil interface.
Article
Chemistry, Analytical
Gabriely S. Folli, Ellisson H. de Paulo, Francine D. Santos, Marcia H. C. Nascimento, Pedro H. P. da Cunha, Wanderson Romao, Paulo R. Filgueiras
Summary: The Standard Practices for Infrared Multivariate Quantitative Analysis (ASTM E1655) provide guidelines for determining physicochemical properties using multivariate calibration techniques. Partial least squares (PLS) is the most commonly used method due to its excellent prediction capabilities. This study evaluates the multicollinearity of different analytical techniques and suggests that PLS may be more effective with NIR, MIR, and H-1 NMR data.
ANALYTICAL METHODS
(2023)
Article
Chemistry, Multidisciplinary
Juliana B. Ferreira, Nayara A. dos Santos, Keyller B. Borges, Nathalia S. Conceicao, Clara S. D. Baptista, Hildegardo S. Franca, Wanderson Romao
Summary: This study presents the synthesis and characterization of hybrid molecularly imprinted polymers (MIPs) for extracting cocaine in biological samples. MIPs synthesized using caffeine and cocaine as templates were compared, and it was found that MIPs had better cocaine extraction. Restricted access molecularly imprinted polymers (RAMIPs) were also produced for comparison. The optimized method accurately quantified cocaine in urine samples.
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Analytical
Marcos Valerio Vieira Lyrio, Pedro Henrique Pereira da Cunha, Danieli Grancieri Debona, Barbara Zani Agnoletti, Bruno Quirino Araujo, Roberta Quintino Frinhani, Paulo Roberto Filgueiras, Lucas Louzada Pereira, Eustaquio Vinicius Ribeiro de Castro
Summary: Analytical tools based on volatile analysis and spectroscopy combined with chemometric tools were proposed to ensure consistency in labeling and identification of coffee blends. The multivariate and univariate models based on chromatographic data showed similar accuracy, while the FTIR model performed less effectively than GC-MS. Both multivariate and univariate models utilizing chromatographic and spectroscopic data were able to accurately classify coffee blends.
ANALYTICAL METHODS
(2023)
Article
Chemistry, Multidisciplinary
Luis Guilherme Rodrigues Miranda, Karla Pereira Rainjha, Pedro Henrique Pereira da Cuhna, Hudson Costa Oliveira, Gilberto Fonseca Barroso, Paulo Roberto Filgueiras, Eustaquio Vinicius Ribeiro de Castro
Summary: Chemometric prediction models were developed using remote sensing images to evaluate the water quality of intermittent lakes in the Baixo Rio Doce region of Brazil. The models successfully estimated parameters such as total phosphorus, turbidity, transparency, chlorophyll-a, and trophic state index. This technique is valuable for remote analysis and can aid in environmental monitoring and decision-making.
REVISTA VIRTUAL DE QUIMICA
(2023)
Article
Multidisciplinary Sciences
Fernando F. Barcelos, Thammyres A. Alves, Poliana A. R. Gazolla, Robson Ricardo Teixeira, Vagner T. de Queiroz, Milene M. Praca-fontes, Pedro A. B. Morais, Victor R. Fonseca, Wanderson Romao, Valdemar Lacerda Jr, Rodrigo Scherer, Adilson Costa
Summary: The synthesis of glycerol-fluorinated triazole derivatives and their phytotoxic and cytogenotoxic activities were evaluated. These derivatives showed effects on phytotoxic and cytogenotoxic parameters with varying degrees of efficiency. Some compounds exhibited pre-emergent inhibition behavior while all compounds showed post-emergent effects on weed control. The derivatives have potential for the development of new chemicals for weed control.
ANAIS DA ACADEMIA BRASILEIRA DE CIENCIAS
(2023)
Article
Chemistry, Multidisciplinary
Laura Figueroa, Nayara dos Santos, Pedro Santiago, Wanderson Romao, Valdemar Lacerda Junior, Javier Ellena, Ana Micheletti, Warley Borges
Summary: Multi-drug-resistant bacteria are a global health concern that requires the discovery of new antibacterial compounds. In this study, a series of paeonol triazole and ether derivatives were synthesized using copper(I)-catalyzed reactions and evaluated for their antibacterial activity. The results showed that these reactions were effective in producing high-yield compounds with potential bioactivity.
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
(2022)
Article
Agronomy
Jessica Rodrigues Dalazen, Gustavo Pereira Valani, Henrique Duarte Vieira, Jose Cochicho Ramalho, Valdemar Lacerda Jr, Wanderson Romao, Fabio Luiz Partelli
Summary: The accumulation of nutrients in different parts of Piper nigrum 'Bragantina' spikes at different ripening stages was determined in this study. The findings indicate the importance of considering nutrient accumulation in crop development for fertilization planning and nutrient balancing.
Article
Chemistry, Multidisciplinary
Angela M. A. Lima, Wenderson T. de Paula, Iris C. H. L. Leite, Poliana A. R. Gazolla, Lucas M. de Abreu, Victor R. Fonseca, Wanderson Romao, Valdemar Lacerda Jr, Vagner T. de Queiroz, Robson R. Teixeira, Adilson Costaa
Summary: This study synthesized eugenol-fluorinated triazole derivatives with fungicidal activity, and compound 3d showed the best inhibitory activity, which may serve as a template for further structural modifications.
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
(2022)
