Article
Chemistry, Analytical
Alexander L. R. M. Augustini, Stefanie Sielemann, Ursula Telgheder
Summary: This work introduces a strategy to correlate the results from GCxIMS and GC-MS for a simpler and cheaper analysis of flavor compounds in e-liquids. The use of retention index for GCxIMS measurements was validated to correlate results with GC-MS data. By combining the easy detection of GCxIMS with the identification power of MS, this method allows for extensive, simplified, and cheap identification of flavor compounds in e-liquids.
Article
Biochemical Research Methods
Jorge J. Zacca, Gabriella H. Giudice, Monica P. Souza, Luiza N. B. Caldas, Mauricio L. Vieira, Angelo H. L. Machado
Summary: New Psychoactive Substances (NPS) are a global challenge, requiring a simple and reliable method for quick identification. This study developed a non-target analytical method based on linear retention indexes for 22 different drugs, providing a practical solution to the issue.
JOURNAL OF CHROMATOGRAPHY A
(2021)
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
Automation & Control Systems
Youngjae Oh, Shinjune Kim, Seongho Kim, Jaesik Jeong
Summary: This article presents a metabolite identification software in the form of R Shiny, which can be used for metabolite identification in gas chromatography-mass spectrometry (GC-MS)-based untargeted metabolomics. The software provides various similarity measures and a toy example using a graphical user interface.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2023)
Article
Engineering, Environmental
Chun-Yun Zhang, Xueshu Li, Kimberly P. Keil Stietz, Sunjay Sethi, Weizhu Yang, Rachel F. Marek, Xinxin Ding, Pamela J. Lein, Keri C. Hornbuckle, Hans-Joachim Lehmler
Summary: Machine learning-based models were developed to predict the retention times and mass spectrometry responses of hydroxylated polychlorinated biphenyl (OH-PCB) metabolites. The predicted results showed high accuracy and can assist in identifying unknown OH-PCBs.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Analytical
Erandika Karunaratne, Dennis W. Hill, Philipp Pracht, Jose A. Gascon, Stefan Grimme, David F. Grant
Summary: This study introduces a high-throughput computational method for predicting IR spectra of candidate compounds obtained from the PubChem database, which successfully identified 47% of test compounds. The results suggest that matching computational with experimental IR spectra can significantly enhance chemical structure discrimination capabilities.
ANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Medicinal
Tiago A. Conde, Bruna F. Neves, Daniela Couto, Tania Melo, Bruno Neves, Margarida Costa, Joana Silva, Pedro Domingues, M. Rosario Domingues
Summary: The study used gas-chromatography mass-spectrometry to characterize the fatty acid profiles of seven different commercial microalgae, revealing unique compositions among them, especially in terms of omega-3 fatty acids, with species of the same phylum showing similar trends. Additionally, the research found that different lipid extracts exhibited comparable antioxidant activities, further demonstrating the potential of microalgae as sustainable and healthy sources of essential lipids.
Article
Chemistry, Analytical
Maciej Tankiewicz, Andrzej Berg
Summary: In this study, an enhanced methodology for the determination of 31 currently used pesticides in food samples was proposed. The method involves the use of QuEChERS coupled with GC-MS/MS, and an additional extract preconcentration step to improve the limits of quantification. The validated procedure has been successfully applied to various fruit and vegetable samples.
MICROCHEMICAL JOURNAL
(2022)
Article
Chemistry, Analytical
Katarzyna Pokajewicz
Summary: Despite progress in GC-MS, misidentifications still occur in untargeted analysis of complex plant samples. Linear retention indices (LRIs) are commonly used for identification confirmation, but existing solutions have limitations. A spreadsheet tool called Retentify was developed to calculate LRIs, retrieve reference LRIs, and evaluate match error using a color scale, making it accessible for researchers without specialization in plant volatile analysis.
MICROCHEMICAL JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Anthony DeBastiani, Sandra N. Majuta, Daud Sharif, Kushani Attanayake, Chong Li, Peng Li, Stephen J. Valentine
Summary: The effects of multidevice cVSSI source parameters on conducting in-droplet hydrogen/deuterium exchange (HDX) experiments were examined. It was found that the differences in mass spectral isotopic distributions observed during HDX initiation primarily result from solution-phase reactions, and robust HDX requires the application of same-polarity voltage. Additionally, there is a reactivity dependence on the voltage applied to the D2O device, and a nonlinear dependence on the D2O reagent flow rate for the setup used.
Review
Chemistry, Analytical
Maartje Verhoeven, Jennifer Bonetti, Ruben Kranenburg, Arian van Asten
Summary: Due to the increasing number of NPSs, identifying drug isomers is becoming more challenging for forensic laboratories. Currently, GC-MS is the standard technique, but it cannot confidently differentiate positional isomers. This review provides an overview of methods for differentiating and identifying NPS positional isomers and proposes a workflow for routine analysis in forensic laboratories.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY
(2023)
Review
Medical Laboratory Technology
Stephanie Rankin-Turner, Liam M. Heaney
Summary: Mass spectrometry (MS) has become a powerful and versatile tool in clinical laboratory, with advancements in biomarker detection, protein measurement, therapeutic drug monitoring, and automation leading to potential revolution in clinical testing.
CLINICAL CHEMISTRY AND LABORATORY MEDICINE
(2023)
Article
Chemistry, Multidisciplinary
Dehui Xu, Xinying Zhang, Jin Zhang, Rui Feng, Shuai Wang, Yanjie Yang
Summary: This study investigated the effect of plasma-activated water on Pseudomonas aeruginosa and found that it significantly altered bacterial metabolites, inhibiting carbohydrate metabolism and enhancing protein and amino acid decomposition processes. Plasma-activated water could be a promising approach to promote bacterial death.
APPLIED SCIENCES-BASEL
(2021)
Article
Environmental Sciences
Ahmed Alsayadi, Nael Abutaha, Bader O. Almutairi, Fahd A. Al-Mekhlafi, Mohamed A. Wadaan
Summary: This research evaluates the antioxidant and anticancer activities of the polyherbal formulation HF6. The hexane extract (HF6H) showed significant cytotoxicity against cancer cell lines and moderate cytotoxicity against non-cancer cells, indicating its potential as a promising remedy. The phytochemical screening and GC-MS analysis revealed the presence of bioactive compounds in HF6H. Further investigation on animal models is recommended to determine its toxicity.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Food Science & Technology
Wei Ren, Mengqi Sun, Xiaoyuan Shi, Tianqi Wang, Yonghui Wang, Xinrui Wang, Bingjian Huang, Xiyan Kou, Huili Liang, Yinghui Chen, Changfa Wang, Mengmeng Li
Summary: This study demonstrates that the lipid and VOC profiles of donkey milk are influenced by dietary roughage, with corn straw group (G1 group) having the highest variety and content of triacylglycerol species, and the wheat group (G2 group) and wheat straw group (G3 group) showing significantly increased VOCs, with the greatest difference found between G1 and G2 groups.
Article
Gastroenterology & Hepatology
Yuan Tian, Wei Gui, Imhoi Koo, Philip B. Smith, Erik L. Allman, Robert G. Nichols, Bipin Rimal, Jingwei Cai, Qing Liu, Andrew D. Patterson
Article
Biochemistry & Molecular Biology
Robert G. Nichols, Jingtao Zhang, Jingwei Cai, Iain A. Murray, Imhoi Koo, Philip B. Smith, Gary H. Perdew, Andrew D. Patterson
Article
Microbiology
Frances Blow, Nana Y. D. Ankrah, Noah Clark, Imhoi Koo, Erik L. Allman, Qing Liu, Mallappa Anitha, Andrew D. Patterson, Angela E. Douglas
Article
Gastroenterology & Hepatology
Fangcong Dong, Fuhua Hao, Iain A. Murray, Philip B. Smith, Imhoi Koo, Alyssa M. Tindall, Penny M. Kris-Etherton, Krishne Gowda, Shantu G. Amin, Andrew D. Patterson, Gary H. Perdew
Article
Rheumatology
Alejandro Artacho, Sandrine Isaac, Renuka Nayak, Alejandra Flor-Duro, Margaret Alexander, Imhoi Koo, Julia Manasson, Philip B. Smith, Pamela Rosenthal, Yamen Homsi, Percio Gulko, Javier Pons, Leonor Puchades-Carrasco, Peter Izmirly, Andrew Patterson, Steven B. Abramson, Antonio Pineda-Lucena, Peter J. Turnbaugh, Carles Ubeda, Jose U. Scher
Summary: This study investigated the potential of the human gut microbiome in predicting methotrexate (MTX) efficacy in new-onset rheumatoid arthritis (RA) patients. The analysis revealed significant associations between gut bacterial taxa abundance and genes with future clinical response, as well as a microbiome-based model that predicted lack of response to MTX. Ex vivo experiments also suggested a possible direct effect of the gut microbiome on MTX metabolism and treatment outcomes, supporting the value of the gut microbiome as a potential prognostic tool and therapeutic target in RA.
ARTHRITIS & RHEUMATOLOGY
(2021)
Article
Chemistry, Analytical
Stephanie L. Collins, Imhoi Koo, Jeffrey M. Peters, Philip B. Smith, Andrew D. Patterson
Summary: High-resolution mass spectrometry has revolutionized the study of metabolism in living systems, allowing for the measurement of numerous metabolites in a single experiment. Despite improvements in mass detector sensitivity, challenges remain in metabolite identification, differentiation from environmental contaminants, chromatographic separation, and incomplete databases. Liquid chromatography-mass spectrometry-based methods are popular for their sensitive detection of small molecules, and advancements in instrumentation, experimental techniques, and computational tools have been developed to address these challenges.
ANNUAL REVIEW OF ANALYTICAL CHEMISTRY, VOL 14, 2021
(2021)
Meeting Abstract
Hematology
Baiye Ruan, Yuanting Chen, Imhoi Koo, Jingwei Cai, John Mcguigan, Molly Hall, Andrew Patterson, Robert Paulson
Article
Multidisciplinary Sciences
Jeffry C. Granados, Kian Falah, Imhoi Koo, Ethan W. Morgan, Gary H. Perdew, Andrew D. Patterson, Neema Jamshidi, Sanjay K. Nigam
Summary: The aryl hydrocarbon receptor (AHR) is a transcription factor that plays important roles in various biological processes, including detoxification, development, immune response, and chronic kidney disease. This study used integrated omics approaches to investigate the contributions of AHR to metabolism at different scales. The results showed that AHR regulates the expression of multiple metabolites involved in various biochemical pathways, and it also affects the hydrophobicity of metabolites and their transport between tissues.
SCIENTIFIC REPORTS
(2022)
Article
Microbiology
John Okombo, Sachel Mok, Tarrick Qahash, Tomas Yeo, Jade Bath, Lindsey M. Orchard, Edward Owens, Imhoi Koo, Istvan Albert, Manuel Llinas, David A. Fidock
Summary: The emergence of resistance to dihydroartemisinin + piperaquine (PPQ) in Plasmodium falciparum parasites in Southeast Asia poses a threat to global efforts to combat malaria. This resistance is primarily driven by mutations in the chloroquine resistance transporter (PfCRT), which enhance the survival of parasites at high concentrations of PPQ. The study explores the molecular and physiological adaptations that lead to PPQ resistance, focusing on the impact of PfCRT mutations on drug efflux and hemoglobin metabolism. The findings suggest that targeting peptide metabolism in P. falciparum may hold therapeutic potential.
Article
Biochemistry & Molecular Biology
Yuan Tian, Bipin Rimal, Wei Gui, Imhoi Koo, Philip B. Smith, Shigetoshi Yokoyama, Andrew D. Patterson
Summary: Evidence suggests that persistent organic pollutants (POPs) may influence the development and progression of obesity and diabetes. The interaction between diet and toxicants is important in diet-induced obesity/diabetes, but the factors influencing this interaction, especially early life environmental exposure, are not clear.
Article
Biochemistry & Molecular Biology
Sougat Misra, Tai-Jung Lee, Aswathy Sebastian, John McGuigan, Chang Liao, Imhoi Koo, Andrew D. Patterson, Randall M. Rossi, Molly A. Hall, Istvan Albert, K. Sandeep Prabhu
Summary: Macrophages play a crucial role in inflammation and its resolution. Selenium and selenoproteins, which contain the amino acid selenocysteine, are essential for the functions of macrophages. In this study, the researchers investigated the role of SELENOW, a highly expressed selenoprotein, in inflammation using Selenow knock-out macrophages. The results suggest that SELENOW is involved in redox processes and bioenergetics during inflammation and its resolution.
Article
Biochemistry & Molecular Biology
Fangcong Dong, Iain A. Murray, Andrew Annalora, Denise M. Coslo, Dhimant Desai, Krishne Gowda, Jian Yang, Dingbowen Wang, Imhoi Koo, Fuhua Hao, Shantu G. Amin, Andrew D. Patterson, Craig Marcus, Gary H. Perdew
Summary: A certain diet can enhance the activity of the aryl hydrocarbon receptor (AHR) in the intestinal tract, which is responsible for maintaining intestinal barrier homeostasis. This is possibly achieved through the role of certain dietary substrates as CYP1A1/1B1 substrates, which increase the half-life of potent AHR ligands. The gut bacterial metabolite urolithin A (UroA) has been identified as one of these substrates, and its intake can lead to increased AHR activity in key barrier tissues.
Article
Biochemistry & Molecular Biology
Yuan Tian, Bipin Rimal, Wei Gui, Imhoi Koo, Shigetoshi Yokoyama, Gary H. Perdew, Andrew D. Patterson
Summary: Early life exposure to environmental pollutants, such as PCB 126, can have long-term harmful effects on health. This study investigated the short- and long-term impacts of early life PCB 126 exposure on the host and gut microbiota in mice. The findings suggest that early life exposure to environmental chemicals increases the risk of metabolic disorders later in life, and the microbiome plays a key role in this association.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Meeting Abstract
Hematology
Baiye Ruan, Yuanting Chen, Imhoi Koo, Jingwei Cai, John Mcguigan, Molly Hall, Andrew Patterson, Robert Paulson
EXPERIMENTAL HEMATOLOGY
(2021)
Article
Gastroenterology & Hepatology
Yuan Tian, Wei Gui, Bipin Rimal, Imhoi Koo, Philip B. Smith, Robert G. Nichols, Jingwei Cai, Qing Liu, Andrew D. Patterson
