Article
Biochemistry & Molecular Biology
Sara M. de Cripan, Adria Cereto-Massague, Pol Herrero, Andrei Barcaru, Nuria Canela, Xavier Domingo-Almenara
Summary: In this study, a rationalized framework for machine learning-based retention time prediction of trimethylsilyl derivatives of metabolites in gas chromatography was developed. Different machine learning paradigms were compared, and the influence of computational molecular structure representation on the prediction models was explored. The study demonstrated that machine learning can accurately predict retention time, providing insights into the true structure of unknown metabolites, and set the guidelines to assess confidence in metabolite identification using predicted retention time data.
Article
Agronomy
Cipriano Carrero-Carralero, Ana Ruiz-Matute, Jesus Sanz, Lourdes Ramos, Maria Luz Sanz, Gonzalo Almendros
Summary: The transformation of plant compounds in soil was studied in two forests, and the results showed that the level of transformation varied for different compounds, with lower molecular complexity in the soil.
Review
Chemistry, Multidisciplinary
Carles Lluna-Galan, Luis Izquierdo-Aranda, Rosa Adam, Jose R. Cabrero-Antonino
Summary: Research in the field of ether synthesis has made significant progress in recent years, particularly in the development of catalytic reductive alcohol etherifications using carbonyl-based compounds and CO2. Other related transformations, such as catalytic acetal/ketal-to-ether or ester-to-ether reductions, have also shown promising advancements.
Article
Biochemical Research Methods
Chen Qu, Barry Schneider, Anthony J. Kearsley, Walid Keyrouz, Thomas C. Allison
Summary: The Kováts retention index is a dimensionless quantity that characterizes the rate at which a compound is processed through a gas chromatography column, serving as a universal descriptor of retention time. The NIST library contains retention indices of a large number of compounds, which can be used to train machine learning models for predicting indices of unknown compounds. In this study, a graph neural network model was trained to predict the Kováts retention index in the NIST library, outperforming previous models based on convolutional neural networks and group contribution methods.
JOURNAL OF CHROMATOGRAPHY A
(2021)
Article
Biochemistry & Molecular Biology
Dmitriy D. Matyushin, Anastasia Yu Sholokhova, Aleksey K. Buryak
Summary: The use of deep learning in predicting retention indices has significantly improved accuracy for non-polar stationary phases. This study demonstrates the first application of deep learning for retention index prediction on polar and mid-polar stationary phases, achieving high accuracy. Furthermore, the approach can be directly applied to predict the second dimension retention times if a large enough dataset is available.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Biochemical Research Methods
Afia Anjum, Jaanus Liigand, Ralph Milford, Vasuk Gautam, David S. Wishart
Summary: RIpred is a freely available web server that accurately predicts Gas Chromatographic Kovats Retention Indices (RI) using SMILES strings as inputs. It can predict RI for different stationary phases and derivatized/underivatized compounds. The models were trained using a Graph Neural Network and evaluated using cross-validation. RIpred outperforms other models and includes predicted RI values for millions of compounds in the HMDB 5.0.
JOURNAL OF CHROMATOGRAPHY A
(2023)
Article
Biochemistry & Molecular Biology
Shouting Wu, Xi Liang, Fang Luo, Hua Liu, Lingyi Shen, Xianjiong Yang, Yali Huang, Hong Xu, Ning Wu, Qilong Zhang, Carl Redshaw
Summary: A phenazine-1-carboxylic acid intermediate was synthesized and used to obtain 10 new hydrazone compounds, one of which showed good cytotoxic activity in vitro cell experiments.
Article
Chemistry, Multidisciplinary
Ignaty Efimov, Vladimir Glebovich Povarov, Viacheslav A. Rudko
Summary: The study used the UNIFAC model to calculate the partition coefficients of polycyclic aromatic hydrocarbons and found that methyl derivatives of naphthalene, fluorene, anthracene, and pyrene can be accurately identified by the position of the figurative point on the partition coefficient-retention index plane.
Article
Biochemical Research Methods
Jason Devers, David I. Pattison, Jan H. Christensen
Summary: This study extends the application of second dimensional retention indices (RI) in comprehensive two-dimensional gas chromatography (GC xGC) to the most commonly used normal orthogonality column configuration, demonstrating its potential for improved compound identification in non-targeted analysis.
JOURNAL OF CHROMATOGRAPHY A
(2022)
Article
Biochemical Research Methods
Ondrej Hodek, John Henderson, Lidia Argemi-Muntadas, Adnan Khan, Thomas Moritz
Summary: By utilizing liquid chromatography-mass spectrometry, we investigated the derivatives of 3-nitrophenylhydrazine and their fragmentation during collision-induced dissociation, and optimized the fragmentation conditions in multiple reaction monitoring to enhance the sensitivity for polycarboxylic acids. The developed method allowed for low detection limits and was validated in human plasma and mouse myotube cells.
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
(2023)
Article
Chemistry, Physical
Meng-Meng Yao, Wei-Ting Chen, Li-Jing Min, Liang Han, Na-Bo Sun, Xing-Hai Liu
Summary: Fifteen new pyrazole-4-carboxylic oxime ester derivatives were synthesized conveniently from benzaldehyde oxime and 3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carbonyl chloride. The structures of these pyrazole-4-carboxylic oxime esters were confirmed by various analytical techniques. Some of these compounds exhibited good fungicidal activity against several fungi at 50 ppm. Furthermore, the structure-activity relationship was investigated through molecular docking simulation.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Organic
Li-Qiu Liu, Yi-Ling Fang, Jun-Xu Lin, Ying-Chun Wang
Summary: A convenient four-component reaction using a natural abundant copper/air (O-2) catalyst system has been developed to synthesize benzo[4,5]imidazo[2,1-c][1,2,4]selenadiazol-3-imine derivatives. This highly efficient method allows for the construction of multiple bonds in a single step with only water as the byproduct.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Applied
Piotr M. Kus, Rafal Rola
Summary: A new LC-QqQ-MS/MS method was developed to determine purine and pyrimidine derivatives in honey produced by Apis mellifera. Thirteen compounds were identified in 130 honey samples, with variations in levels among different honey types. Principal component analysis and k-nearest neighbors classification were used to distinguish between honey varieties based on the amounts of purine and pyrimidine derivatives, achieving classification rates ranging from 96 to 100% for most varieties.
Article
Chemistry, Organic
Xin Ji, Zhikun Zhang, Yuzhu Wang, Yazhe Han, Huiling Peng, Fangzhu Li, Lu Liu
Summary: A HFIP-promoted Wolff rearrangement reaction has been developed for the synthesis of various alpha,alpha-disubstituted carboxylic acid derivatives in good to excellent yields. The activation of alpha-diazoketone using HFIP under mild conditions is achieved via hydrogen bonding between the hydroxyl and carbonyl groups.
ORGANIC CHEMISTRY FRONTIERS
(2021)
Article
Chemistry, Multidisciplinary
Xinrui Xiao, Cheng Guan, Jie Xu, Weijun Fu, Lei Yu
Summary: Selective reactions of carbonyl derivatives present challenges due to the multiple reaction sites in substrates and versatile reaction types. The rapid progress in selenium catalysis has allowed for the synthesis of useful compounds under mild and green conditions, contributing to advancements in green chemistry and safety considerations in the field.
Article
Biochemical Research Methods
Valery A. Isidorov, Jolanta Nazaruk
JOURNAL OF CHROMATOGRAPHY A
(2017)
Article
Multidisciplinary Sciences
Valery Isidorov, Lukasz Szoka, Jolanta Nazaruk
Article
Entomology
Valery A. Isidorov, Krzysztof Buczek, Agnieszka Segiet, Grzegorz Zambrowski, Izabela Swiecicka
Article
Plant Sciences
Ada Wroblewska, Lech Szczepaniak, Andrzej Bajguz, Iwona Jedrzejczyk, Izabela Talalaj, Beata Ostrowiecka, Emilia Brzosko, Edyta Jermakowicz, Pawel Mirski
Article
Forestry
Valery A. Isidorov, Marcin Stocki, Lidia Vetchinikova
TREES-STRUCTURE AND FUNCTION
(2019)
Article
Biochemistry & Molecular Biology
Lukasz Szoka, Valery Isidorov, Jolanta Nazaruk, Marcin Stocki, Leszek Siergiejczyk
Article
Biochemistry & Molecular Biology
Valery A. Isidorov, Jolanta Nazaruk, Marcin Stocki, Slawomir Bakier
Summary: This study focused on the composition of low-molecular-weight metabolites in downy birch buds, identifying compounds such as sesquiterpenoids and triterpenoids through various extraction methods. The presence of biologically active compounds, mainly flavonoids and triterpenoids, suggest a potential protective role in downy birch buds. Newly discovered secondary metabolites and their possible biosynthetic pathways provide insight into the defensive mechanisms of these compounds in birch buds.
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION C-A JOURNAL OF BIOSCIENCES
(2022)
Article
Environmental Sciences
Valery A. Isidorov, Ewa Piroznikow, Viktoria L. Spirina, Alexander N. Vasyanin, Svetlana A. Kulakova, Irina F. Abdulmanova, Andrei A. Zaitsev
Summary: The forests in the boreal and mid-latitude zones of the Northern Hemisphere are a major source of VOCs, which have a significant impact on the atmospheric boundary layer. It has been found that the missing OH sink in models may be attributed to the emission of highly reactive VOCs from vegetation on the forest floor.
JOURNAL OF ATMOSPHERIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Valery A. Isidorov, Jolanta Maslowiecka, Lukasz Szoka, Naldo Pellizzer, Dora Miranda, Ewa Olchowik-Grabarek, Monika Zambrzycka, Izabela Swiecicka
Summary: The chemical composition of propolis from four species of stingless bees in Argentina was determined and its antibacterial and anticancer activities were evaluated. The volatile secretions of the propolis samples mainly consisted of mono- and sesquiterpenes and their derivatives, while the extracts contained diterpenoids, triterpenoids, and phenolic compounds. The propolis composition was species-specific, but similarities were observed between certain species in their preferences for plant sources of resin. Although the studied extracts lacked flavonoids and phenolcarboxylic acids, which are usually associated with the biological activity of propolis, they still exhibited antibacterial and anticancer activities.
Article
Food Science & Technology
Valery A. Isidorov, Jolanta Maslowiecka, Naldo Pellizzer, Dora Miranda, Slawomir Bakier
Summary: This study used the HS-SPME/GC-MS technique to analyze the volatile organic compounds (VOCs) in the honey of four species of stingless bees and compared it with honey from Apis mellifera bees. The results showed that there was a high level of specificity in the composition of VOCs, which could be used to differentiate honey from different types of bees. Specific features were identified for each species of stingless bees' honey. The HS-SPME/GC-MS technique was found to be useful for determining the origin and quality control of stingless bee honey.
Review
Ecology
Valery A. Isidorov, Andrej A. Zaitsev
Summary: Plant litter decomposition is a crucial process in the carbon cycle of terrestrial ecosystems and the release of carbon dioxide and volatile organic compounds (VOCs). However, current atmospheric models do not fully account for these VOCs. This review focuses on the gaps in knowledge regarding the sources and emissions of biogenic VOCs under the forest canopy. Filling these gaps is important for accurately closing the global organic carbon budget.
Article
Biology
Archana Joshi, Om Prakash, Anil Kumar Pant, Ravendra Kumar, Lech Szczepaniak, Kamila Kucharska-Ambrozej
Summary: The essential oils from three Melaleuca spp. in North India were analyzed, revealing important industrial and pharmacological constituents. These oils showed potential antioxidant, anti-inflammatory, and antimicrobial activities, with M. bracteata essential oil exhibiting the highest antioxidant activity. This study suggests further cultivation and commercialization of Melaleucas as industrial crops.
BRAZILIAN ARCHIVES OF BIOLOGY AND TECHNOLOGY
(2021)
Article
Forestry
Katarzyna Anna Jadwiszcza, Lidia V. Vetchinnikova, Agnieszka Bona, Likasz Tyburski, Tatiana J. Kuznetsova, Valery A. Isidorov
ANNALS OF FOREST RESEARCH
(2020)
Article
Entomology
Valery Isidorov, Stanislaw Witkowski, Piotr Iwaniuk, Monika Zambrzycka, Izabela Swiecicka
JOURNAL OF APICULTURAL SCIENCE
(2018)
Article
Pharmacology & Pharmacy
Ravendra Kumar, Sonali Sethi, Om Prakash, Anil Kumar Pant, Mahesh Kumar, Valery A. Isidorov, Lech Szczepaniak
INDONESIAN JOURNAL OF PHARMACY
(2017)
Correction
Biochemical Research Methods
Yong Wang, Suhua Yu, Rui Li, Jing Wan, Yuheng Wang, Zongli Huo, Chunyong Wu, Li Mi, Songqin Liu
JOURNAL OF CHROMATOGRAPHY A
(2024)
Review
Biochemical Research Methods
Israel D. Souza, Maria Eugenia C. Queiroz
Summary: Organic-silica hybrid monolithic materials have gained significant attention in separation science and sample preparation due to their unique properties. This review summarizes the characteristics, current status, and recent developments of these materials, as well as discusses synthesis methods, characterization techniques, and strategies for improving extraction efficiency in various applications.
JOURNAL OF CHROMATOGRAPHY A
(2024)
Article
Biochemical Research Methods
Bhagwat Upreti, Bhanu Prasad Vempatapu, Jagdish Kumar, Pankaj K. Kanaujia
Summary: Lubricating oils are essential for the effective performance of internal combustion engines. This study presents a new HPLC method for determining additives in finished lubricating oils and polar substances in used engine oils.
JOURNAL OF CHROMATOGRAPHY A
(2024)
Article
Biochemical Research Methods
Zongqing Huang, Haoju Hua, Xiuzhen Du, Zipeng Zhen, Wei Zhao, Jun Feng, Ji-an Li
Summary: This study successfully isolated VHHs against the SUMO protein for the first time using biopanning of an immune camelid nanobody library. The VHHs were coupled to agarose resins to form affinity chromatography resins, allowing for one-step purification of various SUMO fusions.
JOURNAL OF CHROMATOGRAPHY A
(2024)
Article
Biochemical Research Methods
Xueting Qiu, Xuben Hou, Yue Yang, Hao Fang, Fei Cui, Xinying Yang
Summary: In this study, a new method based on electrophoretically mediated microanalysis was developed for the investigation of PTPRO enzymatic activity. The method was successfully used to determine the kinetics of PTPRO and the inhibitory concentration of PTPRO inhibitors. The method exhibited improved accuracy and reduced consumption compared to traditional methods.
JOURNAL OF CHROMATOGRAPHY A
(2024)
Article
Biochemical Research Methods
Feifei Luo, Mengmeng Hao, Lei Zhang, Yangguo Xie, Wei Hou, Hongya Wang, Zhongli Zhang
Summary: In this study, a comprehensive screening and structure elucidation of 23 nonvolatile organic compounds (NVOCs) in two antibody drugs was conducted. Seven previously unreported compounds were identified. A quantitative method with high sensitivity, accuracy, and precision was developed for evaluating the safety of NVOCs in drug products.
JOURNAL OF CHROMATOGRAPHY A
(2024)
Article
Biochemical Research Methods
Zuzana Vosahlova, Kveta Kalfkova, Martin Gilar, Jakub Szymarek, Maria Mazurkiewicz-Beldzinska, Sylwia Studzi
Summary: A hydrophilic interaction liquid chromatography method was developed for the separation and identification of oligonucleotide impurities and metabolites, and successfully applied to the analysis of serum samples from Spinraza-treated patients.
JOURNAL OF CHROMATOGRAPHY A
(2024)
Article
Biochemical Research Methods
Aswanidevi Kongasseri, Thirumalai Madhesan, Sangeetha Krishna Kumar, Sushmitha Pedugu Sivaraman, Suchashrita Mitra, Pitchaiah Kancharlapalli Chinaraga, C. V. S. Brahmmananda Rao, Sivaraman Nagarajan, Prabhakaran Deivasigamani, Akhila Maheswari Mohan
Summary: This study focuses on the sequential separation of trivalent lanthanides using modified C-18 silica-packed supports and reversed-phase HPLC technique. By tuning the column modifiers and separation parameters, the researchers achieved systematic separation of Ln(3+). The results showed that the choice of column modifiers and fine-tuning of the modification procedure were crucial for achieving excellent separation.
JOURNAL OF CHROMATOGRAPHY A
(2024)
Article
Biochemical Research Methods
Raquel Perez-Robles, Szabolcs Fekete, Robert Kormany, Natalia Navas, Davy Guillarme
Summary: There is a mismatch between the sample diluent and the mobile phase in HILIC analysis, leading to analyte breakthrough and peak distortion. Adding a weak solvent for pre-injection can effectively prevent these issues and improve sensitivity.
JOURNAL OF CHROMATOGRAPHY A
(2024)
Article
Biochemical Research Methods
Oleg Pokrovskiy, Irina Rostovschikova, Konstantin Ustinovich, Ilya Voronov, Dmitry Kosyakov
Summary: A chromatography-like propagation of water through the material bed was observed during supercritical fluid extraction of aroma plants with high moisture content, which could be significant for modeling the kinetics of supercritical fluid extraction of non-volatile compounds.
JOURNAL OF CHROMATOGRAPHY A
(2024)
Article
Biochemical Research Methods
Yasar Kemal Recepoglu, Ozguer Arar, Asli Yuksel
Summary: Biosorption using phosphorylated hazelnut shell waste (FHS) is a promising method for lithium removal and recovery. This study investigated the performance of a continuous-flow packed-bed column system using FHS for ultra-low level lithium removal. The results showed that the lihium biosorption capacity of the FHS column was unaffected by the bed height, but decreased with increasing flow rate.
JOURNAL OF CHROMATOGRAPHY A
(2024)
Article
Biochemical Research Methods
Jian Sun, Zheheng Zheng, Zixiao Jia, Jiabin Wang, Xucong Lin
Summary: In this study, an ionic covalent organic framework (iCOF) surface grafting monolithic sorbent was prepared for in-tube solid-phase microextraction (SPME) of aristolochic acids (AAs) in various samples. The density of quaternary ammonium ions in the iCOF was modulated for enhanced adsorption of AAs. The iCOF surface grafting monolithic sorbent was confirmed by different means. Several operating conditions were optimized to develop the online in-tube SPME-HPLC method, which showed good linearity, low limits of detection, and high recoveries for AAs in serum samples. This study presents a feasible approach for the application of COF-based monolithic sorbents in sample preparation.
JOURNAL OF CHROMATOGRAPHY A
(2024)
Article
Biochemical Research Methods
Zeng Wen, Ruihan Peng, Die Gao, Jing Lin, Jia Zeng, Zhou Li, Famin Ke, Zhining Xia, Dandan Wang
Summary: A chitosan-alginate sponge with multiple cross-linking networks was developed for adsorption and enrichment of anionic dyes from food samples. The sponge showed better three-dimensional network structure, mechanical behavior, and stability compared to pure chitosan and alginate sponges. The adsorption performance and selectivity of the sponge were systematically studied, and it maintained high adsorption capacity and selectivity for anionic dyes. The sponge also showed satisfactory reusability and was successfully combined with high-performance liquid chromatography for the enrichment and detection of anionic dyes in candy and cocktail samples.
JOURNAL OF CHROMATOGRAPHY A
(2024)
Article
Biochemical Research Methods
Hairong Zhang, Xiaojuan Jiang, Dandan Zhang, Yuexin Yang, Qiang Xie, Caisheng Wu
Summary: Analysis of in vivo exposure to traditional Chinese medicine using mass spectrometry is helpful for identifying effective ingredients and developing new drugs. This study focused on Forsythia suspensa (Lian Qiao) and used metabolomics technology to explore its in vivo exposure. By comparing the differences before and after administration, a complete set of nontargeted analysis strategies for TCM exposure was established. The study identified 393 Lian Qiao-related chemical components in mice after administration, including prototypes and metabolites. This study provides a reference for research on the active ingredients of Lian Qiao in vivo.
JOURNAL OF CHROMATOGRAPHY A
(2024)
Article
Biochemical Research Methods
Oscar Castejon-Musulen, Ricardo Lopez, Ignacio Ontan, Vicente Ferreira
Summary: A quantitative analytical method was developed and validated in this study to determine the concentrations of 81 aroma-relevant wine volatiles. The method utilizes stir bar sorptive extraction and multidimensional gas chromatography with flame ionization detector or mass spectrometer. The method demonstrated good linearity, reproducibility, and recovery, and was successfully applied to analyze 20 wine samples.
JOURNAL OF CHROMATOGRAPHY A
(2024)
