Article
Chemistry, Analytical
Brandon Y. Lieng, Andrew T. Quaile, Xavier Domingo-Almenara, Hannes L. Rost, J. Rafael Montenegro-Burke
Summary: In MS-based untargeted metabolomics, the identification of some metabolites is challenging due to the uncertainties in resolving isobars and structurally similar species. To address this issue, MSn fragmentation techniques can be applied to probe metabolites for additional structural information. However, the lack of high-resolution-MSn spectra in spectral libraries limits the accuracy of metabolite identification. In this study, a computational approach was developed to generate a database of high-resolution-MSn spectra by converting existing low-resolution-MSn spectra.
ANALYTICAL CHEMISTRY
(2023)
Article
Medical Laboratory Technology
Michael Vogeser
Summary: Therapeutic drug monitoring plays a crucial role in medicine, yet it is often overlooked in laboratory medicine. A goal for laboratory medicine in the 21st century should be enabling clinicians to verify the presence of the right drug in the right patient with appropriate blood concentrations for each compound.
CLINICAL CHEMISTRY AND LABORATORY MEDICINE
(2021)
Article
Biochemical Research Methods
Ilya I. Pikovskoi, Dmitry S. Kosyakov
Summary: In this study, Kendrick mass defect (KMD) analysis was used to identify oligomer series with different polymerization degrees and structurally related compounds in the Orbitrap mass spectra of Siberian pine dioxane lignin preparation. It was shown that KMD analysis can effectively determine the elemental compositions and structures of oligomers with high molecular weights (> 1 kDa), and was also applied to interpret complex tandem mass spectra and establish main collision-induced dissociation pathways.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2023)
Review
Chemistry, Analytical
Leticia Lacalle-Bergeron, David Izquierdo-Sandoval, Juan V. Sancho, Francisco J. Lopez, Felix Hernandez, Tania Portoles
Summary: There is a growing demand to increase knowledge about the quality of food and its relationship with health and disease. Untargeted metabolomics approaches are powerful tools for exploring metabolic changes, with potential in the food field. Advanced analytical techniques like high resolution mass spectrometry are necessary for covering a wide range of metabolites in complex samples.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY
(2021)
Review
Biochemistry & Molecular Biology
Alessia Cafaro, Matteo Conti, Federica Pigliasco, Sebastiano Barco, Roberto Bandettini, Giuliana Cangemi
Summary: Therapeutic drug monitoring (TDM) is a specialized field in laboratory medicine that involves measuring drug concentrations in biological fluids to optimize efficacy and reduce side effects. Microsampling offers a convenient alternative for pharmacokinetics studies and TDM, providing less invasive options for patients.
Article
Biochemistry & Molecular Biology
Natalia Starodubtseva, Svetlana Kindysheva, Alyona Potapova, Evgenii Kukaev, Zulfiya Khodzhaeva, Ekaterina Bockeria, Vitaliy Chagovets, Vladimir Frankevich, Gennady Sukhikh
Summary: Fetal arrhythmia can lead to heart failure and mortality, but timely antiarrhythmic therapy is effective. This study used HPLC-MS/MS to examine the pharmacokinetics of antiarrhythmic drugs in fetuses and found that the ABCB1 3435C > T polymorphism may affect the efficacy and side effects of digoxin treatment. The study also found a high correlation between the levels of digoxin and sotalol in maternal and cord blood, but the transfer of digoxin to the fetus was limited.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Analytical
Lelouda-Athanasia Koronaiou, Christina Nannou, Nikoletta Xanthopoulou, Georgia Seretoudi, Dimitrios Bikiaris, Dimitra A. Lambropoulou
Summary: A streamlined analytical workflow for the quantitation and suspect screening of PFASs was developed, with excellent performance in terms of method validation and sample analysis. The workflow was successfully applied to real samples, allowing for confident putative annotation of PFASs in various matrices.
MICROCHEMICAL JOURNAL
(2022)
Article
Environmental Sciences
Ian J. Vander Meulen, Danna M. Schock, Joanne L. Parrott, Lukas J. Mundy, Bruce D. Pauli, Kerry M. Peru, Dena W. McMartin, John Headley
Summary: This study investigated the profiles of naphthenic acid fraction compounds (NAFCs) in wetlands of the Athabasca oil sands region. Utilizing high-resolution mass spectrometry, the research found distinct NAFC profiles in different wetlands, with some wetlands exhibiting unique characteristics in their NAFC compositions.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Environmental Sciences
Yahui Liu, Lili Tong, Nianpeng Si, Jiangtao Xing, Qing Zhang, Qiang Ma, Qing Lv
Summary: This study identified unknown chemical hazards that may have migrated from teethers to infants using gas chromatography-Orbitrap high resolution mass spectrometry, providing valuable reference for the identification of unknown substances and playing a positive guiding role in monitoring potential chemical hazards in toys and promoting product safety.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
(2021)
Article
Environmental Sciences
Atakan Hernandez, Valerie Lacroze, Natalia Doudka, Jenny Becam, Carole Pourriere-Fabiani, Bruno Lacarelle, Caroline Solas, Nicolas Fabresse
Summary: The aim of this study was to develop and validate a toxicological untargeted screening method using LC-HRMS to detect drugs of abuse in meconium. The method was applied to real samples and showed good performance and accuracy.
Article
Agriculture, Dairy & Animal Science
Luana Izzo, Alfonso Narvaez, Luigi Castaldo, Anna Gaspari, Yelko Rodriguez-Carrasco, Michela Grosso, Alberto Ritieni
Summary: This study developed a multiclass method based on the QuEChERS approach for the simultaneous determination of contaminants in infant milk formulas. Risk assessment revealed the presence of dexamethasone, pro-caine benzyl penicillin, zearalenone, and alpha-zearalenol in some samples. These findings underscore the importance of careful evaluation of contaminants in infant formulas.
JOURNAL OF DAIRY SCIENCE
(2022)
Article
Medicine, Legal
J. M. Matey, Gemma Montalvo, Carmen Garcia-Ruiz, Felix Zapata, Adrian Lopez-Fernandez, Maria A. Martinez
Summary: This study reevaluated ten former cases from Madrid's National Institute of Toxicology and Forensic Science, finding polyconsumption of other drugs and NPS in cases with positive ketamine consumption, which opened up the possibility of conducting a prevalence study on NPS.
FORENSIC SCIENCE INTERNATIONAL
(2021)
Article
Chemistry, Applied
Wei Jia, Min Zhang, Jiying Zhu, Lin Shi
Summary: This paper reviews the fragmentation mechanism and characteristic ions of sulfonamide metabolites using density functional theory and Q-Orbitrap high-resolution mass spectrometry. The results show the protonation site, rearrangement, and bond breaking induced fragmentations at certain m/z values. The study also calculates mass shifts for derivative metabolites and confirms suspicious sulfonamide metabolites through experiments. This review provides insight into the latest advances in sulfonamide metabolite prediction and challenges in mass spectrometry evolution.
Review
Biochemistry & Molecular Biology
Estelle Deschamps, Valentina Calabrese, Isabelle Schmitz, Marie Hubert-Roux, Denis Castagnos, Carlos Afonso
Summary: Pharmaceutical analysis is a complex science that involves various disciplines and covers drug development to its impact on health and the environment. The pharmaceutical industry is heavily regulated, requiring powerful analytical instrumentation and efficient methods. Mass spectrometry, especially ultra-high-resolution mass spectrometry with Fourier transform instruments, has been increasingly used in pharmaceutical analysis for research and routine quality controls. This review summarizes the principles and applications of Fourier transform mass spectrometers in pharmaceutical analysis.
Article
Engineering, Environmental
Frank Menger, Gustaf Bostrom, Ove Jonsson, Lutz Ahrens, Karin Wiberg, Jenny Kreuger, Pablo Gago-Ferrero
Summary: This study developed a novel suspect screening approach to explore the presence of pesticides and their transformation products in the environment, successfully confirming multiple pesticide TPs. Integration of national monitoring data increased the number of prioritized compounds, and the presence of some TPs highlighted concerns related to environmental impacts.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Infectious Diseases
Ines Schroeder, Karl Dichtl, Uwe Liebchen, Johannes Wagener, Michael Irlbeck, Michael Zoller, Christina Scharf
Summary: Our study demonstrates that the administration of fungal-origin digestive enzymes like Nortase leads to a significantly higher rate of false-positive GM test results compared to patients without such treatment.
Article
Critical Care Medicine
U. Liebchen, M. Paal, C. Scharf, I. Schroeder, B. Grabein, J. Zander, C. Siebers, M. Zoller
JOURNAL OF CRITICAL CARE
(2020)
Article
Critical Care Medicine
Christina Scharf, Uwe Liebchen, Michael Paal, Max Taubert, Michael Vogeser, Michael Irlbeck, Michael Zoller, Ines Schroeder
JOURNAL OF INTENSIVE CARE
(2020)
Editorial Material
Anesthesiology
Christina Scharf, Michael Zoller, Uwe Liebchen
Article
Microbiology
Uwe Liebchen, Ferdinand Weinelt, Christina Scharf, Ines Schroeder, Michael Paal, Michael Zoller, Charlotte Kloft, Jette Jung, Robin Michelet
Summary: This study aimed to develop a meropenem dosing algorithm for the treatment of Gram-negative infections based on ICU-specific resistance data. The study found that dosing recommendations for patients with varying renal function should be derived based on pathogen-specific MIC distributions. Regular assessment of ICU-specific susceptibility data is essential for appropriate dosing decisions.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
(2022)
Article
Critical Care Medicine
Christina Scharf, Ferdinand Weinelt, Ines Schroeder, Michael Paal, Michael Weigand, Michael Zoller, Michael Irlbeck, Charlotte Kloft, Josef Briegel, Uwe Liebchen
Summary: This study aimed to quantify the elimination of vancomycin by CytoSorb (R). The results showed a significant increase in vancomycin clearance during CytoSorb (R) treatment, but the effect could be attenuated with additional administration of the drug.
ANNALS OF INTENSIVE CARE
(2022)
Article
Pharmacology & Pharmacy
Hannah Kipka, Roland Tomasi, Max Hubner, Uwe Liebchen, Christian Hagl, Klaus T. Wanner, Hanna Mannell, Georg Hofner
Summary: A highly sensitive LC-ESI-MS/MS method for simultaneous quantification of levosimendan and its metabolites was developed and validated. The study revealed constitutional isomers of levosimendan metabolites in surgical patients' samples, which were identified as metamizole metabolites. This research is important for efficient therapeutic drug monitoring (TDM) of cardiac surgery patients even with the additional administration of metamizole.
Article
Critical Care Medicine
Christina Barbara Kinast, Michael Paal, Uwe Liebchen
NEUROCRITICAL CARE
(2022)
Article
Pharmacology & Pharmacy
Simon Kallee, Christina Scharf, Lea Marie Schatz, Michael Paal, Michael Vogeser, Michael Irlbeck, Johannes Zander, Michael Zoller, Uwe Liebchen
Summary: This study investigated the predictive performance of pharmacokinetic models of voriconazole (VRC) without pharmacogenetic information for precision dosing. The results showed that all investigated models had a certain degree of imprecision, suggesting the need for higher-performing models for clinical use.
Letter
Critical Care Medicine
Uwe Liebchen, Josef Briegel, Alexander Brinkmann, Otto Frey, Sebastian G. Wicha
INTENSIVE CARE MEDICINE
(2023)
Article
Microbiology
Lea Marie Schatz, Alexander Brinkmann, Anka Roehr, Otto Frey, Sebastian Greppmair, Ferdinand Weinelt, Michael Zoller, Christina Scharf, Georg Hempel, Uwe Liebchen
Summary: The altered pharmacokinetics of renally cleared drugs, such as meropenem, in critically ill patients receiving continuous renal replacement therapy (CRRT) may affect target attainment. Model-informed precision dosing (MIPD) is used for individualizing meropenem dosing. However, most population pharmacokinetic (PopPK) models have not been evaluated for MIPD.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
(2023)
Article
Microbiology
Muhammad Bilal, Michael Zoller, Uwe Fuhr, Ulrich Jaehde, Sami Ullah, Uwe Liebchen, Soeren Buesker, Johannes Zander, Baharak Babouee Flury, Max Taubert
Summary: Cefepime has concentration-related neurotoxicity, especially in critically ill patients with renal failure. Through population pharmacokinetic modeling and Monte Carlo simulations, a dosing regimen for Cefepime was identified with the highest probability of target attainment and the lowest risk of neurotoxicity in critically ill patients.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
(2023)
Article
Infectious Diseases
Ute Chiriac, Daniel Richter, Otto R. Frey, Anka C. Roehr, Sophia Helbig, Stefan Hagel, Uwe Liebchen, Markus A. Weigand, Alexander Brinkmann
Summary: The use of software-guided empiric meropenem dosing combined with therapeutic drug monitoring (TDM) showed promising results in achieving adequate therapeutic drug exposure in critically ill patients, particularly in septic patients.
Article
Critical Care Medicine
Christina Scharf, Uwe Liebchen, Michael Paal, Michael Irlbeck, Michael Zoller, Ines Schroeder
Summary: This study investigated if using Cytosorb during high-flux dialysis could successfully eliminate myoglobin in patients with severe rhabdomyolysis. The results showed significant reduction of myoglobin levels with Cytosorb treatment, but the effect may be limited in patients with ongoing rhabdomyolysis. Prospective clinical trials are needed to further explore the benefits of this approach in preventing permanent kidney damage.
Letter
Medical Laboratory Technology
Uwe Liebchen, Christoph Dorn, Martin Kees, Selina Schiesser, Florian Hitzenbichler, Frieder Kees, Michael Paal
THERAPEUTIC DRUG MONITORING
(2020)
Article
Chemistry, Analytical
Bingbing Liu, Jie Cao, Lu Liu, Min Zeng, Hongli Yu, Hao Wu
Summary: This study investigated the effect of processing with Chebulae Fructus on the chemical composition of Euphorbia pekinensis (EP) and found that it could alter the composition and reduce toxicity, providing a scientific basis for optimizing processing technology and handling other ethnomedicines with toxic properties.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Renuka P. Rathnasekara, Abu M. Rustum
Summary: A simple and robust HPLC method was developed for simultaneous determination of four active pharmaceutical ingredients and their degradation products. The method successfully separated the peaks of interest and demonstrated stability-indicating capability by separating the degradation products in stressed samples.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Bryan Lee, Gita Kharal, Benjamin Sreenan, Claire Lin, Ruosheng Zeng, Colin A. Fox, Patricia Ellison, Robert O. Ryan, Paul J. Brett, David Aucoin, Xiaoshan Zhu
Summary: In this study, a new type of Mn-doped nanocrystals was developed for detecting a biomarker of a fatal disease. The sensitivity of the detection was enhanced by surface treatment and time-resolved reading, achieving a detection limit comparable to enzyme-based immunoassay.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Xiaoling Liu, Ting Yang, Lu Chen, Lili Lan, Guoxiang Sun, Ping Guo
Summary: In this study, the quality of Yiqing tablet was comprehensively evaluated using multi-component quantification, multi-dimensional fingerprint construction, and antioxidant activity analysis. The results showed that the sample had 25 components with antioxidant activity according to the HPLC fingerprint and most bands of FTIR also showed antioxidant activity. Based on the evaluation results of HPLC and FTIR fingerprint, all samples were classified as first level, demonstrating the consistency of sample quality. This study provides a new idea for achieving comprehensive quality evaluation of traditional Chinese medicines.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Siqi Li, Hao Guo, Yan Gao, Wen Tian, Shan Wang, Chen Shen, Lili Xu, Hailong Liu, Jinliang Zhang, Yingwu Wang
Summary: Using competitive ELISA to detect free cytokines is limited in accurately determining their real state and quantity. In this study, a novel cytokine immunoassay was developed using Rosetta molecular docking prediction technique to establish a method that can detect the true concentration of free cytokines without disrupting the dynamic equilibrium.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Changqing Yu, Tiantian Xie, Haiyan Liu, Ligai Bai
Summary: A phenyl-hybrid monolithic adsorbent with porous structure and multiple functional groups was prepared. It was used for the online extraction and quantification of coumarins in mouse plasma, showing good removal ability and selectivity.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Joao B. Pereira Jr, Vanessa S. Carvalho, William Q. Ferreira, Rennan G. O. Araujo, Sergio L. C. Ferreira
Summary: This work presents a simple, cost-effective, and environmentally friendly method for determining the content of multiple elements in medicinal herbs using ICP OES. The optimized experimental parameters result in low dissolved organic carbon content and residual acidity concentration. The accuracy of the method is confirmed through the analysis of certified reference materials, and its environmental friendliness is validated using the AGREE metric. Principal component analysis is used to classify the medicinal herbs based on their inorganic constituent concentrations.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Orwa Siddig, Chenxi Liu, Mohamed Abdulbagi, Min Song, Yu-ting Lu, Tai-jun Hang
Summary: In this study, a reliable LC-QTOF-MS method was developed to separate and characterize process-related substances and degradation products of Lurasidone hydrochloride. The results showed that Lurasidone hydrochloride exhibited instability under certain stress conditions, and several previously unidentified compounds were discovered. The study emphasizes the importance of monitoring and controlling related substances in the manufacturing processes to optimize the process and ensure quality control.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Jiaxi Fang, Luping Wang, Di Zhang, Yan Liang, Shouxin Li, Jingkui Tian, Qiang He, Juan Jin, Wei Zhu
Summary: This study reports that a novel compound called CPS-A exhibits therapeutic effects on cisplatin-induced acute kidney injury (AKI) and explores its potential mechanisms through transcriptomics and metabolomics. CPS-A improves cell viability, reduces inflammatory markers, and attenuates cisplatin-induced kidney injury. The study also identifies potential targets related to amino acid metabolism.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Ricardo Conde, Nadia Oliveira, Elisabete Morais, Ana Paula Amaral, Adriana Sousa, Goncalo Graca, Ignacio Verde
Summary: Decreased levels of tyrosine, glutamate, valine, leucine, and isoleucine are associated with worsening pathological cognitive decline. Decreased levels of isobutyrate, histidine, acetone, and unknown-1 metabolite are potential biomarkers with neuroprotective and antioxidant actions for cognitive decline.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
A. L. Santunione, F. Palazzoli, P. Verri, D. Vandelli, V. Castagnetti, C. Profeta, E. Silingardi
Summary: This study describes two fatal suicide cases involving four cardiovascular drugs, and presents the concentrations and distribution of these drugs in different post-mortem specimens. The study developed a fast, sensitive, and simple method for drug detection suitable for forensic purposes.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Meiyun Shi, Xinyue Zheng, Yuncheng Ge, Ning Zhang, Luyao Yu, Xujian Duan, Yajun Liu, Hongyu Xue, Jiansong You, Lei Yin
Summary: This study investigated the cellular uptake of low, medium and high molecular weight polyethylene glycol (PEG) in MCF-7 cells using UPLC-MS/MS and CID techniques. The results showed that PEG600, PEG2K, PEG4K and PEG10K exhibited low toxicity and had limited cellular entry at concentrations of 5-1200 μg/mL. Additionally, the environmental friendliness of the developed analytical methods was evaluated.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Ruijin Geng, Mengjie Yu, Jinbiao Xu, Yuanwang Wei, Qiong Wang, Junguo Chen, Fei Sun, Kun Xu, Han Xu, Xiaohui Liu, Juhua Xiao, Xianchao Zhang, Baogang Xie
Summary: This study validated serum methionine as a potential biomarker for Kawasaki disease (KD), and found that its alteration is associated with the activation of DNMT1 in KD patients.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Eman Shawky, Rasha A. Nassra, Aliaa M. T. El-Alkamy, Shaimaa M. Sallam, Samah M. El Sohafy
Summary: This study employed network pharmacology-based analysis and reverse molecular docking to investigate the molecular targets and pathways associated with gynecological disorders and the potential therapeutic effects of fenugreek constituents. The results highlighted the potential of steroidal saponins, isoflavones, and flavones as active constituents of fenugreek with implications for lactation, reproductive processes, and estrogenic activity. Animal model study further supported the presence of these bioactive compounds and their effects on body weight, serum prolactin levels, serum estradiol levels, and ovarian histological structure.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)
Article
Chemistry, Analytical
Xuelong Zhao, Ruixue Dai, Jing Wang, Liangliang Cao, Peidong Chen, Weifeng Yao, Fangfang Cheng, Beihua Bao, Li Zhang
Summary: This study identified the skin-permeable and skin-retainable components of Cayratia japonica ointment and found that flavonoids are the main active components that play a crucial role in the inflammatory and proliferative phases of wound healing.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2024)