Article
Chemistry, Analytical
Mohamed Fekhar, Yasmina Daghbouche, Naima Bouzidi, Mohamed El Hattab
Summary: Chemma, a popular oral moist snuff in Algeria, was analyzed using attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy combined with regression methods to determine the nicotine content. The developed method provided a reliable and quantitative assessment of nicotine in both the manufactured smokeless tobacco products and tobacco leaves. This method can be used for routine analysis and quality control of nicotine in tobacco and cigarettes.
MICROCHEMICAL JOURNAL
(2023)
Review
Food Science & Technology
Eduarda Mendes, Noelia Duarte
Summary: Food adulteration and authentication are crucial issues nowadays, leading to an increasing demand for rapid and accurate analytical techniques. Mid-infrared spectroscopy combined with chemometric tools has emerged as a promising method to detect and predict food adulteration effectively, showing great potential for routine analyses and official food control in the future.
Article
Chemistry, Analytical
Thulya Chakkumpulakkal Puthan Veettil, Bayden R. Wood
Summary: Serum is a valuable source for proteomics analysis, but the high concentration range of protein/peptide species makes it challenging to detect low-molecular-weight compounds. In this study, a combination of near-infrared and mid-infrared spectroscopy was used to improve the detection limit of LMW amino acids in serum.
Article
Multidisciplinary Sciences
Rosario Javier-Astete, Jessenia Melo, Jorge Jimenez-Davalos, Gaston Zolla
Summary: This study validated a model for the classification of wood species and a universal model for the rapid determination of cellulose, hemicellulose, and lignin using FTIR spectroscopy coupled with chemometrics. The results showed that the full spectra can be used to differentiate different species and identify infrared peaks associated with cellulose, hemicellulose, and lignin. In addition, the full spectra helped build a three species universal model for quantifying the principal wood chemical components. Therefore, the study demonstrated that FTIR-ATR, together with chemometrics, is a reliable method for discriminating wood species and determining wood chemical composition.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Analytical
Alaa A. Makki, Victor Massot, Hugh J. Byrne, Renaud Respaud, Dominique Bertrand, Elhadi Mohammed, Igor Chourpa, Franck Bonnier
Summary: In the clinical setting, Raman and infrared spectroscopy techniques can be effectively used for quality control of chemotherapeutic dosages, benefiting hospital workflow and patient care. A comparative study showed that these techniques combined with multivariate discriminant analysis can accurately distinguish between different chemotherapeutic formulations. Raman spectroscopy provides better accuracy than infrared for quantification of liquid samples, despite the strong contribution of excipients like glucose and mannitol.
VIBRATIONAL SPECTROSCOPY
(2021)
Article
Gastroenterology & Hepatology
Na Sun, Ceng Zhang, Yi-Te Lee, Benjamin V. Tran, Jing Wang, Hyoyong Kim, Junseok Lee, Ryan Y. Zhang, Jasmine J. Wang, Junhui Hu, Zhicheng Zhang, Manaf S. Alsudaney, Kuan-Chu Hou, Hubert Tang, Tiffany X. Zhang, Icy Y. Liang, Ziang Zhou, Mengxiang Chen, Angela Hsiao-Jiun Yeh, Wenyuan Li, Xianghong Jasmine Zhou, Helena R. Chang, Steven-Huy B. Han, Saeed Sadeghi, Richard S. Finn, Sammy Saab, Ronald W. Busuttil, Mazen Noureddin, Walid S. Ayoub, Alexander Kuo, Vinay Sundaram, Buraq Al-Ghaieb, Juvelyn Palomique, Kambiz Kosari, Irene K. Kim, Tsuyoshi Todo, Nicholas N. Nissen, Maria Lauda Tomasi, Sungyong You, Edwin M. Posadas, James X. Wu, Madhuri Wadehra, Myung-Shin Sim, Yunfeng Li, Hanlin L. Wang, Samuel W. French, Shelly C. Lu, Lily Wu, Renjun Pei, Li Liang, Ju Dong Yang, Vatche G. Agopian, Hsian-Rong Tseng, Yazhen Zhu
Summary: The study developed an HCC EV-based surface protein assay for early detection of HCC, showing promising potential in detecting early-stage HCC.
Article
Engineering, Chemical
Atiqah Ab Aziz, Veenesh Selvaratnam, Yasmin Fadzlin Binti Ahmad Fikri, Muhamad Shirwan Abdullah Sani, Tunku Kamarul
Summary: The present study aimed to develop a rapid non-destructive detection method for early diagnosis of osteoarthritis (OA) through evaluating infrared spectroscopy combined chemometrics. The results showed that ATR-FTIR spectroscopy combined with chemometrics analysis could detect spectral biomarkers for discriminating OA patients, providing a rapid and cost-effective blood test for early diagnosis of human OA.
Article
Biochemistry & Molecular Biology
Gongji Wang, Hao Wu, Canyu Yang, Zefeng Li, Run Chen, Xinggong Liang, Kai Yu, Huiyu Li, Chen Shen, Ruina Liu, Xin Wei, Qinru Sun, Kai Zhang, Zhenyuan Wang
Summary: The study utilized spectroscopy and chemometrics to establish a fast identification model for muscle trauma, effectively distinguishing trauma in rat and human muscle tissues. Through partial least squares discriminant analysis, high classification accuracies were achieved, demonstrating the feasibility and effectiveness of the method.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Analytical
Rahul Jamwal, Amit, Shivani Kumari, Simon Kelly, Andrew Cannavan, Dileep Kumar Singh
Summary: The study analyzed the adulteration of mustard oil with linseed oil using ATR-FTIR spectroscopy, and found that PCA and LDA could accurately classify adulterated samples, while PCR and PLSR were able to predict adulterated samples, providing an effective method for detecting adulteration.
VIBRATIONAL SPECTROSCOPY
(2021)
Article
Chemistry, Medicinal
Eirini Siozou, Vasilios Sakkas, Nikolaos Kourkoumelis
Summary: The methodology developed using ATR FT-IR equipped with chemometric tools like PLS and PLS-DA can accurately and rapidly determine the concentration of diclofenac sodium in dispersed commercially available tablets. It offers satisfactory results in terms of accuracy and precision, while being cost-effective and easy to operate.
Article
Multidisciplinary Sciences
Natalia Szulc, Michal Burdukiewicz, Marlena Gasior-Glogowska, Jakub W. Wojciechowski, Jaroslaw Chilimoniuk, Pawel Mackiewicz, Tomas Sneideris, Vytautas Smirnovas, Malgorzata Kotulska
Summary: Several disorders are related to amyloid aggregation of proteins, and identifying amyloids usually requires high resolution microscopies or less expensive methods like infrared spectroscopy. Different experimental methods can lead to peptide misclassification. Bioinformatics methods show good robustness to weak supervision.
SCIENTIFIC REPORTS
(2021)
Article
Spectroscopy
Mahsa Mohammadi, Mohammadreza Khanmohammadi Khorrami, Hamid Vatanparast, Hossein Ghasemzadeh
Summary: An analytical method using ATR-FTIR spectroscopy and chemometric methods was proposed for the quantitative determination of surface tension of anionic surfactant solutions in the presence of hydrophilic silica nanoparticles. The addition of silica nanoparticles with different sizes significantly alters the surface tension behavior of anionic surfactant solutions. Support vector machine regression and partial least squares regression were used for surface tension prediction, with SVM-R found to be reliable due to the complexity of the samples.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Materials Science, Composites
Tanja Marina Vetter, Felix Zimmer, Sebastian Eibl, Hans-Joachim Gudladt
Summary: The study investigated structural, mechanical, and chemical changes of thermally loaded CFRPs, aiming to predict residual strength and delamination depth using infrared spectroscopy. By analyzing ILSS and delamination depth, it was found that models considering varying sample thicknesses and heat fluxes can accurately predict performance changes in CFRPs.
POLYMER COMPOSITES
(2021)
Article
Automation & Control Systems
Nikolas Mateus Pereira de Souza, Brenda Hunter Machado, Licerio Vicente Padoin, Daniel Pra, Andre Poisl Fay, Mayara de Arruda Tomaz, Valeriano Antonio Corbellini, Alexandre Rieger
Summary: Attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectroscopy was used as a rapid and non-invasive bioscreening tool for breast cancer detection in blood plasma. Three PLS-ANNDA models were created to differentiate cancer from non-cancer subjects, group molecular subtypes, and individually discriminate subtypes. Significant spectral differences were found in four intervals for molecular subtypes and control. The peak at 1739 cm-1 was the most sensitive for breast cancer screening. ATR-FTIR coupled with PLS-ANNDA shows promise as a screening option for breast cancer.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2023)
Article
Chemistry, Analytical
Abolfazl Dashti, Yannick Weesepoel, Judith Muller-Maatsch, Hadi Parastar, Farzad Kobarfard, Bahram Daraei, Hassan Yazdanpanah
Summary: The feasibility of portable Fourier transform infrared spectroscopy combined with multivariate classification techniques for meat classification and halal meat species certification was assessed in this study. The results showed that the combination of Fourier transform infrared spectroscopy and multivariate classification techniques can accurately and rapidly classify meat samples and certify halal meat species.
MICROCHEMICAL JOURNAL
(2022)
Article
Multidisciplinary Sciences
Michael Cimorelli, Rienk Nieuwland, Zoltan Varga, Edwin van der Pol
Summary: In this study, the particle size distribution in biofluids was measured using microfluidic resistive pulse sensing (MRPS), revealing findings on optimal diluent, lower limit of detection, reproducibility, and agreement in concentration measurement. Operating guidelines were developed for reproducibly measuring the particle size distribution of extracellular vesicles (EVs) and other particles in biofluids with MRPS.
Article
Chemistry, Multidisciplinary
Ramon Alain Miranda-Quintana, Anita Racz, David Bajusz, Karoly Heberger
Summary: The study introduces a new method for multi-molecular similarity calculations, allowing comparisons of more than two molecules at a time and defining a series of novel indices. These indices demonstrate high speed and accuracy in practical applications, providing better results in selecting compound sets or measuring dataset compactness.
JOURNAL OF CHEMINFORMATICS
(2021)
Article
Polymer Science
Benjamin Gyarmati, Aysel Mammadova, Dora Barczikai, Gergely Stankovits, Anil Misra, Mohammad S. Alavijeh, Zoltan Varga, Krisztina Laszlo, Andras Szilagyi
Summary: This study investigated the controlled degradation of cysteamine-modified polyaspartamides with different side groups at different pH conditions, showing that the presence of DME side groups can induce degradation of the polymers. The degradation rate and stability of the polyaspartamides could be adjusted by varying the DME, DMP, and HE content. The results suggest that the degradation primarily involves main-chain degradation in the presence of DME groups.
POLYMER DEGRADATION AND STABILITY
(2021)
Article
Chemistry, Multidisciplinary
Bence Feher, Judith Mihaly, Attila Demeter, Laszlo Almasy, Andras Wacha, Zoltan Varga, Imre Varga, Jan Skov Pedersen, Attila Bota
Summary: The red-emitting fluorescent properties of BSA-gold conjugates are attributed to loose ionic gold-protein complexes rather than gold nanoclusters. The behavior of fluorescence and structure in normal and heavy water differ, with a higher quantum yield for red-emitting luminescence in heavy water. Changes in red luminescence are associated with perturbations in protein conformations and alterations to gold-sulfur and gold-oxygen interactions.
Article
Biochemistry & Molecular Biology
Anita Racz, Timothy B. Dunn, David Bajusz, Taewon D. Kim, Ramon Alain Miranda-Quintana, Karoly Heberger
Summary: Extended similarity indices improve the efficiency of binary string comparison and have applications in various fields. However, the current indices are limited to binary or categorical inputs. We propose a further generalization to apply the indices to numerical data with continuous components and discuss different implementation methods and their analytical properties.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
(2022)
Article
Multidisciplinary Sciences
Janos Abonyi, Timea Czvetko, Zsolt T. Kosztyan, Karoly Heberger
Summary: The Promethee-GAIA method is a multicriteria decision support technique that provides aggregated ranks and visualization of multiple criteria. This study proposes three techniques to improve the interpretability of the method by eliminating redundant criteria, identifying criterion-factor associations, and exploring similarities between criteria. These techniques are useful tools for handling multicriteria ranking problems with numerous criteria.
Article
Chemistry, Physical
Mohammed A. Al-Khafaji, Aniko Gaal, Balint Jezso, Judith Mihaly, Zoltan Varga
Summary: This study successfully prepared highly dispersed porous hollow organosilica particles through surface modification and labelled them as fluorescent particles. The successful surface modification and fluorescent labelling were confirmed through characterization of the samples. This study provides a synthetic optimization and characterization method to enhance the optical properties of organosilica particles and extend their applications.
Article
Chemistry, Multidisciplinary
Mohammed A. Al-Khafaji, Aniko Gaal, Balint Jezso, Judith Mihaly, Dorota Bartczak, Heidi Goenaga-Infante, Zoltan Varga
Summary: This study presents a facile method for preparing monodisperse porous-hollow silica particles with uniform spherical shape and well-tuned shell thickness. The presence of BTEE is found to be crucial for achieving a well-defined shell structure. The synthesis process was characterized using various experimental techniques.
Article
Chemistry, Medicinal
Anita Racz, Levente M. Mihalovits, David Bajusz, Karoly Heberger, Ramon Alain Miranda-Quintana
Summary: Molecular dynamics is a core method for studying the dynamic evolution of molecular systems. This study introduces a new approach for sampling frames from large MD trajectories, which is a linearly scaling alternative to traditional clustering algorithms. The method shows improved efficiency and higher conformational diversity for selecting frames.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Multidisciplinary Sciences
Nikolett Hegedus, Laszlo Forgach, Balint Kiss, Zoltan Varga, Balint Jezso, Ildiko Horvath, Noemi Kovacs, Polett Hajdrik, Parasuraman Padmanabhan, Balazs Gulyas, Krisztian Szigeti, Domokos Mathe
Summary: The aim of this study was to develop and characterize a biocompatible and chemically stable MRI contrast agent based on Prussian Blue, which also provides near infrared optical contrast for preclinical application. The physical properties of the synthesized Prussian blue nanoparticles were analyzed and confirmed through techniques such as dynamic light scattering, zeta potential measurement, atomic force microscopy, and transmission electron microscopy. The in vitro and in vivo experiments demonstrated the enhanced T1-weighted contrast effect of the prepared Prussian Blue nanoparticles, suggesting its potential as a new diagnostic agent.
Article
Chemistry, Multidisciplinary
Attila Gere, Dorina Szakal, Karoly Heberger
Summary: This study introduces a new methodology for comparing and evaluating NFL drafts through expert evaluations, providing a reliable solution to common multicriteria decision-making problems in sports science. Results show that the Green Bay Packers have the most promising draft for 2021, while experts are grouped into three distinct categories based on their distance from the hypothetical best evaluation.
APPLIED SCIENCES-BASEL
(2022)
Article
Chemistry, Multidisciplinary
Almos Orosz, Karoly Heberger, Anita Racz
Summary: The study compared different descriptor groups for ADME-Tox classification targets and found that the traditional 1D, 2D, and 3D descriptors outperformed other descriptor sets, especially when using the XGBoost algorithm.
FRONTIERS IN CHEMISTRY
(2022)
Article
Nanoscience & Nanotechnology
Vignesh Udyavara Nagaraj, Tunde Juhasz, Mayra Queme-Pena, Imola Cs Szigyarto, Dora Bogdan, Andras Wacha, Judith Mihaly, Lorand Romanszki, Zoltan Varga, Joakim Andreasson, Istvan Mandity, Tamas Beke-Somfai
Summary: Self-assembled peptide nanostructures with stimuli-responsive features have the potential as functional materials. In this study, a short membrane anchor protein motif was coupled with a spiropyran photoswitch to achieve controllable interactions with lipid membranes. Photo-isomerization triggered rearrangements within the peptide bilayer, resulting in significant changes in their membrane-binding properties.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Materials Science, Biomaterials
Aysel Mammadova, Benjamin Gyarmati, Kitti Sardi, Adrien Paudics, Zoltan Varga, Andras Szilagyi
Summary: In this study, thiolated cationic polyaspartamides were synthesized through two different methods, and the correlation between side group structure and gelation properties, gel strength, and drug release kinetics was investigated. The results showed that longer side groups accelerated gelation and increased the stiffness of the hydrogels. The gelation time and stiffness could be adjusted by the degree of thiolation, and the release of encapsulated material was controlled by the charge density. The interplay between cationic and thiol functionalities also affected the release kinetics.
JOURNAL OF MATERIALS CHEMISTRY B
(2022)
