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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
MetabolomicsMass Spectrometry-Based Metabolic Fingerprinting Contributes to Unveil the Role of RSUME in Renal Cell Carcinoma Cell Metabolism
Clear cell renal cell carcinoma (ccRCC) is a heterogeneous disease with 50-80% patients exhibiting mutations in the von Hippel-Lindau (VHL) gene. RSUME (RWD domain (termed after three major RWD-containing proteins: RING finger-containing proteins, WD-repeat-containing proteins, and yeast DEAD (DEXD)...
2021-10-06 | MTBLS1935 | 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
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
MetabolomicsmassPix: An R package for annotation and interpretation of mass spectrometry imaging data for lipidomics
Mass spectrometry imaging (MSI) experiments result in complex multi-dimensional datasets, which require specialist data analysis tools. Here we have developed massPix - an R package for analysing and interpreting data from MSI of lipids in tissue. MassPix is an open-source tool for the analysis and ...
2017-08-31 | MTBLS487 | MetaboLights
MetabolomicsCustomized Consensus Spectral Library Building for Untargeted Quantitative Metabolomics Analysis with Data Independent Acquisition Mass Spectrometry and MetaboDIA Workflow
Data independent acquisition-mass spectrometry (DIA-MS) coupled with liquid chromatography is a promising approach for rapid, automatic sampling of MS/MS data in untargeted metabolomics. However, wide isolation windows in DIA-MS generate MS/MS spectra containing a mixed population of fragment ions t...
2018-03-26 | MTBLS417 | MetaboLights
MetabolomicsCreating a Reliable Mass Spectral–Retention Time Library for All Ion Fragmentation-Based Metabolomics

Accurate metabolite identification remains one of the primary challenges in a metabolomics study. A reliable chemical spectral library increases the confidence in annotation, and the availability of raw and annotated data in public databases facilitates the transfer of Liquid chromatography coupl...

2019-10-30 | MTBLS1040 | MetaboLights
MetabolomicsProteomics and metabolomics analysis based on exosomes revealed the response mechanism of Alicyclobacillus acidoterrestris to acid stress

Bacteria secrete exosomes containing stress-related molecules such as proteins and nucleic acids, which facilitate adaptation to challenging environments. In order to elucidate the role of A. acidoterrestris exosomes in its acid stress response, this study combined proteomics and metabolomics to ...

2025-09-13 | MTBLS12995 | MetaboLights
MetabolomicsProteomics and metabolomics analysis based on exosomes revealed the response mechanism of Alicyclobacillus acidoterrestris to acid stress

Bacteria secrete exosomes containing stress-related molecules such as proteins and nucleic acids, which facilitate adaptation to challenging environments. In order to elucidate the role of A. acidoterrestris exosomes in its acid stress response, this study combined proteomics and metabolomics to ...

2025-09-14 | MTBLS12996 | MetaboLights
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