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MetabolomicsOptimizing peak picking and development of a suspect screening tool for rapid annotation of the human chemical exposome from LC- HRMS datasets
The technological advances of cutting-edge high-resolution mass spectrometry (HRMS) has set the stage for a new paradigm for exposure assessment. However, it is critical to ensure that bioinformatics software developed to process raw HRMS data can disentangle low-abundant xenobiotics from the noise....
2021-01-04 | MTBLS1785 | MetaboLights
MetabolomicsLC-HRMS Metabolomics for Untargeted Diagnostic Screening in Clinical Laboratories: A Feasibility Study
Today's high-resolution mass spectrometers (HRMS) allow bioanalysts to perform untargeted/global determinations that can reveal unexpected compounds or concentrations in a patient’s sample. This could be performed for preliminary diagnosis attempts when usual diagnostic processes and targeted ...
2019-06-06 | MTBLS476 | MetaboLights
MetabolomicsSmall Polar Hits against S. aureus: Screening, Initial Hit Optimization, and Metabolomic Studies
The global prevalence of antibacterial resistance requires new antibacterial drugs with novel chemical scaffolds and modes of action. It is also vital to design compounds with optimal physicochemical properties to permeate the bacterial cell envelope. We described an approach of combining and integr...
2021-11-04 | MTBLS788 | MetaboLights
MetabolomicsLaser-assisted rapid evaporative ionisation mass spectrometry (LA-REIMS) as a metabolomics platform in cervical cancer screening

BACKGROUND: The introduction of high-risk human papillomavirus (hrHPV) testing as part of primary cervical screening is anticipated to improve sensitivity, but also the number of women who will screen positive. Reflex cytology is the preferred triage test in most settings but ha...

2022-02-15 | MTBLS1371 | MetaboLights
MetabolomicsExposomic Biomonitoring of Polyphenols by Non-Targeted Analysis and Suspect Screening

Polyphenols, prevalent in plants and fungi, are investigated intensively in nutritional and clinical settings because of their beneficial bioactive properties. Due to their complexity, analysis with untargeted approaches is favorable, which typically use high-resolution mass spectrometry (HRMS) r...

2025-08-07 | MTBLS7564 | MetaboLights
MetabolomicsEndoplasmic reticulum-derived bodies enable a single-cell chemical defense in Brassicaceae plants
Brassicaceae plants have a dual-cell type of chemical defense against herbivory. Here we show a novel single-cell defense involving endoplasmic reticulum (ER)-derived organelles (ER bodies) and the vacuoles. We identify various glucosinolates as endogenous substrates of the ER-body β-glucosidases BG...
2020-02-04 | MTBLS1383 | MetaboLights
MetabolomicsTrapped ion mobilty improves annotation accuracy in LC-HRMS screening applications for exposomics

The widespread use of a large number of chemicals results in a significant exposure of humans and the environment, posing potential risks to human health and ecosystems. To assess the exposure to chemical mixtures, screening applications covering a large number of analytes based on liquid chromat...

2025-10-14 | MTBLS11753 | MetaboLights
MetabolomicsChemical Diversity and Classification of Secondary Metabolites in Nine Bryophyte Species

The central aim in ecometabolomics and chemical ecology is to pinpoint chemical features that explain molecular functioning. The greatest challenge is the identification of compounds due to the lack of constitutive reference spectra, the large number of completely unknown compounds, and bioinform...

2019-12-31 | MTBLS709 | MetaboLights
MetabolomicsCommunity-integrated multi-omics facilitates screening and isolation of the organohalide dehalogenation microorganism

A variety of anthropogenic organohalide contaminants generated from industry are released into the environment, and thus cause serious pollution that endangers human health. In the present study, we investigated the microbial community composition of industrial saponification wastewater using 16S...

2022-11-21 | MTBLS3916 | MetaboLights
MetabolomicsImproving the Screening Analysis of Pesticide Metabolites in Human Biomonitoring by Combining High-Throughput In Vitro Incubation and Automated LC-HRMS Data Processing
There is a current need to monitor human exposure to a large number of pesticides and other chemicals of emerging concern (CECs). This requires screening analysis with high confidence for these compounds and their metabolites in complex matrices, which is hampered by the fact that no reference stand...
2022-01-17 | MTBLS2402 | MetaboLights
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