Article
Engineering, Chemical
Yao Zhang, Qifu Zheng, Xiaobin Chen, Yingyi Guan, Jingbo Dai, Min Zhang, Yunyuan Dong, Haodong Tang
Summary: This study utilizes image recognition technology to extract color information RGB eigenvalues from the detection results of the quick detection card, and establishes four regression models to quantitatively predict the pesticide residue concentration indicated by the quick detection card. Through study and comparison, it is shown that the exponential regression model is superior in predicting the pesticide residue concentration. This provides a novel concept and data support for the development of image recognition equipment for pesticide residue fast detection cards based on the enzyme inhibition approach.
Article
Spectroscopy
Quanhong Ou, Biao Tang, Liqin Jiang, Mingcheng Han, Weiye Yang, Junqi Tang, Gang Liu
Summary: In this study, a super-sensitive method of surface-enhanced Raman spectroscopy (SERS) was used to detect carbosulfan residues in vegetables. It was found that carbosulfan easily decomposes into carbofuran and 3-Hydroxy carbofuran. Silver sol was prepared as the SERS substrate and a complex of carbosulfan, chromogenic agent, and sodium hydroxide was mixed with the silver sol in the best proportion for SERS spectra examination. Density functional theory calculations were used to determine the spectral peak positions of carbosulfan. The optimal mixing ratio and the detection limit of carbosulfan were investigated. The results suggest that SERS is a promising technique for detecting single-molecule pesticide residues in vegetables.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Physical
Mathew Chow, Eleftherios Lambros, Xiaosong Li, Sharon Hammes-Schiffer
Summary: This study introduces a new nuclear-electronic orbital (NEO) QM/MM approach for simulating chemical reactions in atomistic and heterogeneous environments. It allows the quantization of specified nuclei, such as protons, using NEO-density functional theory. The approach considers proton delocalization, polarization, anharmonicity, and zero-point energy in geometry optimizations and dynamics. The study provides expressions for the energies and gradients associated with the NEO-QM/MM method and demonstrates its potential application in solvation and dynamics studies.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Agriculture, Dairy & Animal Science
Wieslaw Skrzypczak, Alicja Dratwa-Chalupnik, Malgorzata Ozgo, Karolina Boniecka
Summary: The study revealed neonatal proteinuria in healthy calves, mainly due to high concentrations of low molecular weight proteins in the urine. The concentration of total protein in the urine of newborn calves decreased significantly during the first 72 hours post-birth, stabilizing at 3-4 g/L. This indicates tubular neonatal proteinuria in healthy neonatal calves.
Article
Chemistry, Analytical
Fangxu Sun, Suttipong Suttapitugsakul, Ronghu Wu
Summary: A novel method integrating azo coupling, bioorthogonal chemistry, and multiplexed proteomics was used to globally investigate the tyrosine reactivity in the human proteome. Over 5000 tyrosine sites in MCF7 cells were quantified, displaying a wide range of reactivity and potential for regulating protein activity through covalent drugs. The research provides insights into the functional annotation of tyrosine residues on a large scale and can advance our understanding of protein functions.
ANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Yi Ma, Jiali Ma, Yongling Zhang, Ziqi Zhao, Chenjie Gu, Dong Chen, Jun Zhou, Tao Jiang
Summary: This article introduces a highly sensitive and robust SERS hybrid substrate composed of plasmonic flower-like Au nanoparticles (FANPs)/Au island with a clean surface. By reducing Au3+ ions, the development of the FANPs structure was achieved. The prepared FANPs/Au island hybrid substrate exhibits excellent performance in chemical detection, with high sensitivity and an outstanding enhancement factor.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Multidisciplinary Sciences
Sean C. Taylor, Luciana K. Rosselli-Murai, Belinda Crobeddu, Isabelle Plante
Summary: Western blotting was initially used to detect target proteins and is now used for measuring relative protein abundance. Traditional chemiluminescence detection has challenges in accurate and reproducible quantification, while camera-based detection technologies have improved this. There is debate over the relative sensitivity and dynamic range of fluorescent reagents and detection solutions compared to chemiluminescence.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Physical
Jian Zhu, Jing Huang
Summary: The study found that methylguanidinium accumulates at the air/water interface, mostly adopting a tilted conformation, and has different interface preferences compared to guanidinium ions. Analysis of induced dipole moments revealed how ions adjust their charge distribution at the interface and highlighted the impact of molecular polarizability anisotropy on ion orientation. Results underscore the importance of explicitly considering electronic polarization effects in modeling interfacial properties.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Green & Sustainable Science & Technology
Meng He, Zhihao Li, Yujie Guo, Maofeng Zhang, Zhengdong Zhu, Xiaoyi Shi, Konghao Han, Youju Huang, Honglin Liu
Summary: Researchers demonstrated a method of shrinking three-dimensional (3D) hot spot droplets on a hydrophobic substrate for the quantitative and multiplex detection of pesticide residues using portable Raman spectrometer. The shrunk droplets, consisting of analyte solution and AgNPs sol, simultaneously increased the density of plasmonic hot spots and immobilized target molecules. The proposed strategy exhibited excellent SERS sensitivity for the analysis of pesticides down to 10(-8) m and achieved quantitative analysis and multi-component detection of pesticide residues on honeysuckle surface.
ADVANCED SUSTAINABLE SYSTEMS
(2023)
Article
Multidisciplinary Sciences
Yayoi Kimura, Yusuke Nakai, Jihye Shin, Miyui Hara, Yuriko Takeda, Sousuke Kubo, Sundararaj Stanleyraj Jeremiah, Yoko Ino, Tomoko Akiyama, Kayano Moriyama, Kazuya Sakai, Ryo Saji, Mototsugu Nishii, Hideya Kitamura, Kota Murohashi, Kouji Yamamoto, Takeshi Kaneko, Ichiro Takeuchi, Eri Hagiwara, Takashi Ogura, Hideki Hasegawa, Tomohiko Tamura, Takeharu Yamanaka, Akihide Ryo
Summary: The COVID-19 pandemic poses a significant threat to global health, and accurately predicting disease progression is crucial for determining the best treatment options. Using proteomic approaches, researchers have identified potential serum proteins associated with COVID-19 prognosis. The findings suggest that CHI3L1 and IGFALS could serve as highly sensitive prognostic markers, aiding in the diagnosis and treatment of severe COVID-19 cases.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Applied
Tianyao Wang, Chuangjie Xie, Qian You, Xingguo Tian, Xiaoyan Xu
Summary: In this study, surface-enhanced Raman spectroscopy (SERS) combined with chemometric methods were used to analyze four benzimidazole (BMZs) residues in corn. Sulfhydryl functionalized Fe3O4@SiO2@Ag-SH magnetic SERS substrates were prepared for the spectral analysis and chemometric analysis was performed using the partial least squares regression discrimination analysis (PLS-DA) model. The results showed that this strategy could rapidly determine BMZs residues in food with high accuracy and no significant difference compared to HPLC.
Article
Clinical Neurology
Fabio A. Nascimento, Jaden D. Barfuss, Alex Jaffe, M. Brandon Westover, Jin Jing
Summary: This study designed an algorithm to quantify the six IFCN criteria for identifying interictal epileptiform discharges (IEDs) and estimate the likelihood of a candidate IED being epileptiform. The model's performance was excellent but lower than human experts or a deep neural-network model. The six features of candidate IEDs were of different importance in determining their epileptiform nature, with waveform asymmetry being the most important and duration being the least discriminative. This model may assist clinical electroencephalographers in decision-making and trainees in learning to identify IEDs.
CLINICAL NEUROPHYSIOLOGY
(2023)
Article
Food Science & Technology
Yingxia He, Shuang Chen, Ke Tang, Yan Xu, Xiaowei Yu
Summary: Pungency is a crucial sensory feature in consumer preferences for alcoholic beverages. A novel evaluation method based on tongue surface temperature measurement was designed, showing a correlation between tongue surface temperature and pungency intensity obtained by sensory analysis, making it a useful tool for quantitatively predicting the pungency of alcoholic beverages.
Article
Engineering, Aerospace
Ricardo Eito-Brun
Summary: Radar altimetry is a high-precision remote sensing technique relevant for various Earth observation areas. This paper provides an analysis of scientific and technical literature on radar altimetry, focusing on indicators such as researcher visibility, collaboration patterns, topics covered, and impact on other studies. Bibliometric analysis serves as a useful tool to understand progress in specific fields, evaluate research outcomes, and investments.
ADVANCES IN SPACE RESEARCH
(2021)
Article
Biology
Shinya Sugimoto, Yuki Kinjo
Summary: iCBiofilm is a new method for imaging whole bacterial and fungal biofilms using confocal laser scanning microscopy, which allows for the examination of the dynamics and functions of biofilms.
COMMUNICATIONS BIOLOGY
(2023)
Review
Physics, Atomic, Molecular & Chemical
Joerg Matysik, Yonghong Ding, Yunmi Kim, Patrick Kurle, Alexandra Yurkovskaya, Konstantin Ivanov, A. Alia
Summary: Photo-CIDNP is a phenomenon of nuclear polarization created by the spin-chemical evolution of spin-correlated radical pairs, which can occur in gases, liquids, and solids. The solid-state photo-CIDNP effect observed under magic-angle spinning has led to the development of photo-CIDNP MAS NMR as an analytical method.
APPLIED MAGNETIC RESONANCE
(2022)
Article
Physics, Atomic, Molecular & Chemical
Konstantin L. Ivanov, Alexandra V. Yurkovskya, Natalya N. Fishman, Aleksey S. Kiryutin, Renad Z. Sagdeev, Hans-Martin Vieth
Summary: CIDNP is a method used to study spin-dependent radical reactions by analyzing NMR signals of their products, with coherent polarization transfer commonly occurring in low magnetic fields. This polarization transfer can efficiently polarize spins that do not acquire CIDNP directly.
APPLIED MAGNETIC RESONANCE
(2022)
Article
Chemistry, Physical
Natalya N. Fishman, Olga B. Morozova, Hans- Martin Vieth, Alexandra V. Yurkovskaya
Summary: This study investigated the reduction of short-lived thymine radicals by tryptophan and N-acetyl tryptophan in aqueous solution across a wide pH range. The results provide insights into the chemical DNA repair process and reveal the reaction kinetics of the reduction reactions.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2022)
Article
Biochemical Research Methods
Konstantin L. Ivanov, Alexander Snadin, Alexei S. Kiryutin, Nikita N. Lukzen
Summary: The exact solution for inverting pulses with constant adiabaticity for spin 1/2 was found, and pulses with different amplitude dependences while conserving constant adiabaticity were constructed. These pulses exhibit sharp inversion selectivity and can be used in EPR, NMR, and MRI fields.
JOURNAL OF MAGNETIC RESONANCE
(2022)
Article
Biochemistry & Molecular Biology
Veronika V. V. Zlobina, Alexey S. S. Kiryutin, Igor A. A. Nikovskiy, Oleg I. I. Artyushin, Vitaly P. P. Kozinenko, Alexander S. S. Peregudov, Alexandra V. V. Yurkovskaya, Valentin V. V. Novikov
Summary: Parahydrogen-induced nuclear polarization significantly enhances the sensitivity of NMR spectroscopy for medical diagnostics and enables the creation of new probes for magnetic resonance imaging. In this study, unsaturated derivatives of phosphoric acid, propargyl, and allyl phosphates, are proposed as precursors for biocompatible hyperpolarized probes. The polarization transfer to H-1 and P-31 nuclei of their hydrogenation products using ALTADENA, PASADENA, and the PH-ECHO-INEPT+ pulse sequence of NMR spectroscopy resulted in a highly amplified signal, which is among the largest for parahydrogen-induced nuclear polarization transfer to the P-31 nucleus.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Anton. L. L. Popov, Irina. V. V. Savintseva, Taisiya. O. O. Kozlova, Olga. S. S. Ivanova, Ivan. V. V. Zhukov, Alexander. E. E. Baranchikov, Alexandra. V. V. Yurkovskaya, Andrey. A. A. Savelov, Artem. M. M. Ermakov, Nelli. R. R. Popova, Konstantin. L. L. Ivanov, Vladimir. K. K. Ivanov
Summary: Recently, there has been a lot of interest in using human mesenchymal stem cells (hMSCs) as potential therapies for socially significant diseases. However, the biological mechanisms of hMSC action after transplantation are still not well understood. This study reports on the use of heavily gadolinium-doped cerium oxide nanoparticles as a non-toxic and effective theranostic tool for tracking hMSCs using magnetic resonance imaging (MRI).
Article
Biochemistry & Molecular Biology
Alexander B. Doktorov, Nikita N. Lukzen
Summary: The influence of magnetic fields on chemical reactions, including biological ones, is a popular subject in scientific research. This study for the first time considers the theoretical effect of a magnetic field on the rate constant of spin-selective recombination of radicals in a solution, taking into account the hyperfine interaction of radical spins with their magnetic nuclei. The study shows that the reaction rate constant can vary in magnetic field depending on the relative diffusion coefficient of radicals, which is determined by the solution viscosity. Additionally, considering hyperfine interactions leads to resonances in the dependence of the rate constant on the magnetic field.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Olga B. Morozova, Natalya N. Fishman, Alexandra V. Yurkovskaya
Summary: This study describes the application of time-resolved chemically induced dynamic nuclear polarization (TR CIDNP) in determining the bimolecular rate constants of triplet quenching. A known quenching rate constant was used as a reference to calculate the desired rate constants. The experiment focused on the quenching reaction of the triplet excited photosensitizer TCBP by histidine-containing compounds.
Article
Chemistry, Physical
Bogdan A. Rodin, Vineeth Thalakottoor, Mathieu Baudin, Nicolas Birilirakis, Geoffrey Bodenhausen, Alexandra V. Yurkovskaya, Daniel Abergel
Summary: Dynamical nuclear polarization (DNP) is a powerful method for polarizing spin-bearing nuclei through transferring electron polarization via microwave irradiation. In this study, the effects of energy transfer and spin temperature between proton (H) and deuterium (D) nuclei in DNP experiments were investigated using protonated or deuterated TEMPOL radicals as polarizing agents. The kinetic parameters and heat capacities of different reservoirs were analyzed to predict the behavior of heteronuclei. Experimental results also provided insights into the hidden spins that are not directly observable due to their proximity to the radicals.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Olga B. Morozova, Alexandra V. Yurkovskaya
Summary: This study investigated the reduction of carnosine radicals in neutral and basic aqueous solutions by l-tryptophan, N-acetyl tryptophan, and the Trp-Gly peptide using time-resolved chemically induced dynamic nuclear polarization (TR CIDNP). The reduction reaction rate constants were found to be influenced by the protonation state of the non-reacting β-alanine residue of carnosine radicals. Clear differences were observed compared to the reduction of histidine and N-acetyl histidine radicals, as well as the reduction of radicals derived from Gly-His, a homologue of carnosine.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Olga B. Morozova, Maksim P. Geniman, Mikhail S. Panov, Natalya N. Fishman, Alexandra V. Yurkovskaya, Peter S. Sherin
Summary: This work investigates the sites of H/H+ transfer within kynurenic acid (KNA) using the time-resolved chemically induced dynamic nuclear polarization (TR CIDNP) method. Density functional theory (DFT) calculations reveal that the KNA anion radical exists in two tautomeric forms, with H/H+ transfer to the carbonyl oxygen of the keto- or oxo-quinolinate forms, and without any significant H/H+ transfer to the nitrogen of the enol form.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Review
Chemistry, Multidisciplinary
Gerd Buntkowsky, Franziska Theiss, Jonas Lins, Yuliya A. Miloslavina, Laura Wienands, Alexey Kiryutin, Alexandra Yurkovskaya
Summary: Nuclear Magnetic Resonance (NMR) spectroscopy and Magnetic Resonance Imaging (MRI) are essential analytical and diagnostic tools with a wide range of applications. However, the low sensitivity of magnetic resonance poses a major challenge in various fields. Parahydrogen induced polarization (PHIP) is a cost-effective method to enhance signal by utilizing chemical reactions. This article provides an overview of PHIP techniques and reviews current literature on method developments and applications.