Article
Agriculture, Multidisciplinary
Xue-Chao Song, Nicola Dreolin, Tito Damiani, Elena Canellas, Cristina Nerin
Summary: This study experimentally derived the traveling wave collision cross section in nitrogen values of over 400 chemicals in food contact materials and developed a prediction model for collision cross section (CCS) based on these values and molecular descriptors. The model improved the identification confidence of oligomers and discussed the challenges and opportunities of current machine-learning models on CCS prediction.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Article
Biochemical Research Methods
Xiaoling Zang, Jie Zhang, Peng Jiao, Xuyan Xue, Zhihua Lv
Summary: In this study, metabolic profiling of lung cancer tissues using UPLC-HRMS revealed promising results in the detection and subtyping of NSCLC. Discriminant metabolites were identified for distinguishing AC and SCC, and the models were validated with external data.
JOURNAL OF PROTEOME RESEARCH
(2022)
Article
Chemistry, Analytical
Anais C. George, Isabelle Schmitz-Afonso, Vincent Marie, Benoit Colsch, Francois Fenaille, Carlos Afonso, Corinne Loutelier-Bourhis
Summary: Collision cross sections (CCS) are important molecular descriptors in metabolomics and lipidomics analyses. Ion mobility spectrometry (IMS) can determine CCS, but different techniques require calibration and lead to varying results. This study evaluates 11 different CCS calibrants and proposes a method to recalibrate CCS values using Tune Mix solution for more accurate and comparable results.
ANALYTICA CHIMICA ACTA
(2022)
Article
Engineering, Environmental
Xue-Chao Song, Nicola Dreolin, Elena Canellas, Jeff Goshawk, Cristina Nerin
Summary: This study reports a method for predicting the collision cross-section (CCS) values, a structural descriptor, of extractables and leachables from plastic products using machine learning techniques. The model was developed by collecting experimental CCS values and assessing the performance of different molecular descriptors and machine learning algorithms. The results showed that a support vector machine (SVM) model based on Chemistry Development Kit (CDK) descriptors provided the most accurate prediction, which was successfully applied to the identification of plastic-related chemicals in river water.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Biochemical Research Methods
Joon-Yong Lee, Aivett Bilbao, Christopher R. Conant, Kent J. Bloodsworth, Daniel J. Orton, Mowei Zhou, Jesse W. Wilson, Xueyun Zheng, Ian K. Webb, Ailin Li, Kim K. Hixson, John C. Fjeldsted, Yehia M. Ibrahim, Samuel H. Payne, Christer Jansson, Richard D. Smith, Thomas O. Metz
Summary: AutoCCS is an open-source software for rapid determination of CCS values from IMS-MS measurements, demonstrating accuracy and reproducibility for standard and unknown analyte ions under various conditions.
Article
Oncology
Yi Zhao, Wei Sun, Zhigang Ji, Xiaoyan Liu, Yi Qiao
Summary: This study used liquid chromatography-high resolution mass spectrometry to analyze serum samples and found that metabolites such as 16-hydroxy-10-oxohexadecanoic acid, PGF2a ethanolamide, sulfoglycolithocholate, and threoninyl-alanine can distinguish non-muscle invasive bladder cancer patients from healthy individuals with high sensitivity and specificity.
FRONTIERS IN ONCOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Christian Ieritano, W. Scott Hopkins
Summary: This study validated the performance of MobCal-MPI across 25 different model chemistries and found that the calculated collision cross sections (CCSs) correlated well with experimental values for almost all model chemistries, with only a few exceptions where the deviation was slightly larger.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Analytical
Claudia Bressan, Alberto Celma, Elida Alechaga, Nuria Monfort, Rosa Ventura, Juan Vicente Sancho
Summary: The collision cross section (CCS) value of 103 steroids was determined by LC-TWIMS. High reproducibility was observed in urine and standard solutions. CCS determination in matrix was in accordance with the CCS measured in standards solution. CCS values were directly correlated with the ion mass and allowed differentiating between glucuronides, sulfates, and free steroids. Specific information was obtained for phase II metabolites, which could be useful in the structural elucidation of new steroid metabolites in the anti-doping field. The potential of IMS reducing interferences from the sample matrix was also tested.
ANALYTICA CHIMICA ACTA
(2023)
Review
Biochemistry & Molecular Biology
Xiaohang Li, Hongda Wang, Meiting Jiang, Mengxiang Ding, Xiaoyan Xu, Bei Xu, Yadan Zou, Yuetong Yu, Wenzhi Yang
Summary: Ion mobility-mass spectrometry (IM-MS) is a powerful separation technique that enhances the separation and characterization of complex components. The integration of machine learning (ML) with IM-MS overcomes the lack of reference standards and helps in rapid, comprehensive, and accurate characterization of chemical components.
Article
Agriculture, Multidisciplinary
Xue-Chao Song, Elena Canellas, Nicola Dreolin, Jeff Goshawk, Cristina Nerin
Summary: In this study, a database of traveling wave collision cross section in nitrogen values for extractables and leachables from food contact materials was developed. The comparison of different values and prediction tools provides insights for the identification and differentiation of chemicals in these materials.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Fan Yang, Denice van Herwerden, Hugues Preud'homme, Saer Samanipour
Summary: High-resolution mass spectrometry combined with ion mobility spectrometry has been widely used in non-target screening, improving the accuracy of small molecule identification. Two CCS prediction models were developed using machine learning algorithm, successfully applied on different IMS platforms to eliminate false positives in small molecule identification.
Article
Pharmacology & Pharmacy
Wenning Yang, Xiaoquan Jiang, Jingtong Liu, Dongying Qi, Zhiqiang Luo, Guohua Yu, Xueyan Li, Muli Sen, Hongjiao Chen, Wei Liu, Yang Liu, Guopeng Wang
Summary: The study developed a practical method for rapidly screening bioactive compounds from traditional Chinese medicine, covering from in vitro to in vivo. Experimental results demonstrated that this method has the potential to be a practical tool for screening bioactive compounds from TCM treating particular diseases.
FRONTIERS IN PHARMACOLOGY
(2021)
Article
Biochemical Research Methods
Chih-Hsiang Chang, Darien Yeung, Victor Spicer, Kosuke Ogata, Oleg Krokhin, Yasushi Ishihama
Summary: The study investigates the impact of peptide amino acid sequence on collision cross section values (CCS); ion mobility is mainly affected by the peptide's ability to solvate positively charged sites; the positioning of amino acid residues, as well as helical propensity and hydrophobicity, play important roles in the formation of extended structures.
JOURNAL OF PROTEOME RESEARCH
(2021)
Article
Agriculture, Multidisciplinary
Maria Mar Aparicio-Muriana, Renato Bruni, Francisco J. Lara, Monsalud del Olmo-Iruela, Maykel Hernandez-Mesa, Ana M. Garcia-Campana, Chiara Dall'Asta, Laura Righetti
Summary: The increased consumption of blue-green algae (BGA)-based dietary supplements has raised concerns about food safety due to cyanotoxin presence. A study employed ultrahigh-performance liquid chromatography coupled to traveling wave ion mobility spectrometry/quadrupole time-of-flight mass spectrometry (UHPLC-TWIMS-QTOF) to establish a comprehensive database for phycotoxins. Cyanotoxins were confidently identified in commercial BGA dietary supplements based on retention time, m/z, and collision cross section values.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Article
Biochemical Research Methods
Vanessa Hinnenkamp, Peter Balsaa, Torsten C. Schmidt
Summary: The anthropogenic input of organic micropollutants into water bodies poses a risk for drinking water safety. Comprehensive screening analyses are essential to monitor water quality effectively, with non-target screening offering a more thorough investigation than target analysis alone. This study utilized UPLC-IM-HRMS in a combined approach to identify known and unknown substances in a drinking water production process, highlighting the importance of comprehensive water monitoring strategies.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2022)
Article
Food Science & Technology
Gabriel B. Akanni, Yvette Naude, Henriette L. de Kock, Elna M. Buys
EUROPEAN FOOD RESEARCH AND TECHNOLOGY
(2018)
Article
Biochemical Research Methods
Alexis P. Roodt, Yvette Naude, Anton Stoltz, Egmont Rohwer
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
(2018)
Review
Chemistry, Analytical
B. K. Munjanja, Y. Naude, P. B. C. Forbes
TRENDS IN ENVIRONMENTAL ANALYTICAL CHEMISTRY
(2020)
Review
Parasitology
Madelien Wooding, Yvette Naude, Egmont Rohwer, Marc Bouwer
PARASITES & VECTORS
(2020)
Article
Biochemical Research Methods
Madelien Wooding, Egmont R. Rohwer, Yvette Naude
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2020)
Article
Chemistry, Analytical
Madelien Wooding, Egmont R. Rohwer, Yvette Naude
JOURNAL OF SEPARATION SCIENCE
(2020)
Article
Environmental Sciences
A. O. Adeola, S. A. Nsibande, A. M. Osano, J. K. Maghanga, Y. Naude, P. B. C. Forbes
Summary: This study sampled gas phase emissions from cooking devices used in urban and rural households in Kenya to measure the concentrations of polycyclic aromatic hydrocarbons (PAHs). The results showed variations in PAH concentrations due to different fuel types, combustion devices, climate, and household characteristics. Wood combustion using the 3-stone device had the highest average PAH concentration. The findings highlight the importance of monitoring PAH emissions from these cooking devices and fuels for public health and pollution mitigation.
ENVIRONMENTAL MONITORING AND ASSESSMENT
(2022)
Article
Biochemical Research Methods
Portia C. K. Makhubela, Egmont R. Rohwer, Yvette Naude
Summary: This study investigated the potential of human skin volatile organic compounds (VOCs) as biomarkers for tuberculosis (TB) diagnosis. The results identified 27 TB-associated compounds and discovered 16 previously unreported potential biomarkers. The statistical analysis showed that these compounds have high accuracy in differentiating between TB-positive and TB-negative individuals.
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
(2023)
Article
Anesthesiology
D. Vermeulen, M. Wooding, K. Outhoff, T. Dippenaar
Summary: The study found no significant differences in the storage of rocuronium bromide at different temperatures and conditions, but a statistically significant difference was found in the twelfth week analysis, although clinically insignificant. Secondary exposure to air led to a 20% decrease in rocuronium concentration.
SOUTHERN AFRICAN JOURNAL OF ANAESTHESIA AND ANALGESIA
(2021)
Article
Chemistry, Multidisciplinary
Estefan van Vuuren, Yvette Naude
SOUTH AFRICAN JOURNAL OF CHEMISTRY-SUID-AFRIKAANSE TYDSKRIF VIR CHEMIE
(2019)