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MetabolomicsIsotope tracing-based metabolite identification for mass spectrometry metabolomics

Modern mass spectrometry-based metabolomics is a key technology for biomedicine, enabling discovery and quantification of a wide array of biomolecules critical for human physiology. Yet, only a fraction of human metabolites have been structurally determined, and the majority of features in typica...

2025-08-15 | MTBLS12861 | MetaboLights
MetabolomicsSeawater Analysis by Ambient Mass Spectrometry-Based Seaomics

A transmission mode-direct analysis in real time-quadrupole time of flight-mass spectrometry (TM-DART-QTOF-MS)-based analytical method coupled to multivariate statistical analysis was developed to interrogate lipophilic compounds in seawater samples without the need of desalin...

2020-05-19 | MTBLS1198 | MetaboLights
MetabolomicsCoupled Mass-Spectrometry-Based Lipidomics Machine Learning Approach for Early Detection of Clear Cell Renal Cell Carcinoma

A discovery-based lipid profiling study of serum samples from a cohort that included patients with clear cell Renal Cell Carcinoma (ccRCC) stage I, II, III, and IV (n=112) and controls (n=52) was performed using ultraperformance liquid chromatography coupled to quadrupole-time-of-flight mass spec...

2020-11-20 | MTBLS1839 | MetaboLights
MetabolomicsMass spectrometry based metabolomics for in vitro systems pharmacology: Pitfalls, challenges, and computational solutions

INTRODUCTION: Mass spectrometry based metabolomics has become a promising complement and alternative to transcriptomics and proteomics in many fields including in vitro systems pharmacology. Despite several merits, metabolomics based on liquid chromatography mass spectrometry (LC...

2017-08-23 | MTBLS401 | MetaboLights
MetabolomicsCombining peak- and chromatogram-based retention time alignment algorithms for multiple chromatography-mass spectrometry datasets
Spring wheat (Triticum aestivum L.) was grown in a free-air carbon dioxide (CO2) enrichment (FACE) field experiment. Grain and biomass yield and its components were determined at maturity and the grain metabolome was analysed by gas chromatography-mass spectrometry (GC-MS) for elevated and ambient C...
2012-09-21 | MTBLS21 | MetaboLights
MetabolomicsComparison of Full-Scan, Data-Dependent, and Data-Independent Acquisition Modes in Liquid Chromatography-Mass Spectrometry Based Untargeted Metabolomics
Full-scan, data-dependent acquisition (DDA), and data-independent acquisition (DIA) are the three common data acquisition modes in high resolution mass spectrometry-based untargeted metabolomics. It is an important yet underrated research topic on which acquisition mode is more suitable for a given ...
2020-05-21 | MTBLS1572 | MetaboLights
MetabolomicsLiquid Chromatography-High-Resolution Mass Spectrometry-Based In Vitro Toxicometabolomics of the Synthetic Cathinones 4-MPD and 4-MEAP in Pooled Human Liver Microsomes
Synthetic cathinones belong to the most often seized new psychoactive substances on an international level. This study investigated the toxicometabolomics, particularly the in vitro metabolism of 2-(methylamino)-1-(4-methylphenyl)-1-pentanone (4-MPD) and 2-(ethylamino)-1-(4-methylphenyl)-1-pentanone...
2023-11-28 | MTBLS2218 | MetaboLights
MetabolomicsOnline Headspace-Solid Phase Microextraction-Gas Chromatography-Mass Spectrometry-based untargeted volatile metabolomics for studying emerging complex biopesticides: A proof of concept
This work introduces a novel online Headspace-Solid Phase Microextraction-Gas Chromatography-Mass Spectrometry-based untargeted metabolomics approach, suggested as an alternative tool to study the environmental fate of volatile xenometabolites in emerging complex biopesticides, e.g. the Myrica gale ...
2021-01-26 | MTBLS2026 | MetaboLights
MetabolomicsLiquid chromatography coupled to high-resolution mass spectrometry metabolomics: A useful tool for investigating tumor secretome based on a three-dimensional co-culture model

Three-dimensional (3D) cell culture technologies, which more closely mimic the complex microenvironment of tissue, are being increasingly evaluated as a tool for the preclinical screening of clinically promising new molecules, and studying of tissue metabolism. Studies of metabolites released int...

2023-12-12 | MTBLS5375 | MetaboLights
MetabolomicsNormalization techniques for PARAFAC modeling of urine metabolomics data
One of the body fluids often used in metabolomics studies is urine. The peak intensities of metabolites in urine are affected by the urine history of an individual resulting in dilution differences. This requires therefore normalization of the data to correct for such differences. Two normalization ...
2017-05-11 | MTBLS290 | MetaboLights
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