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MetabolomicsAutomated Label-free Quantification of Metabolites from Liquid Chromatography–Mass Spectrometry Data (Simulated)

Liquid chromatography coupled to mass spectrometry (LC-MS) has become a standard technology in metabolomics. In particular, label-free quantification based on LC-MS is easily amenable to large-scale studies and thus well suited to clinical metabolomics. Large-scale studies, however, require autom...

2015-12-16 | MTBLS235 | MetaboLights
MetabolomicsDIAMetAlyzer allows automated false-discovery rate-controlled analysis for data-independent acquisition in metabolomics
The extraction of meaningful biological knowledge from high-throughput mass spectrometry data relies on limiting false discoveries to a manageable amount. For targeted approaches in metabolomics a main challenge is the detection of false positive metabolic features in the low signal-to-noise ranges ...
2022-09-05 | MTBLS1108 | MetaboLights
MetabolomicsAutomated Label-free Quantification of Metabolites from Liquid Chromatography–Mass Spectrometry Data (Plasma)

Liquid chromatography coupled to mass spectrometry (LC-MS) has become a standard technology in metabolomics. In particular, label-free quantification based on LC-MS is easily amenable to large-scale studies and thus well suited to clinical metabolomics. Large-scale studies, however, require autom...

2015-12-16 | MTBLS234 | 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
MetabolomicsTowards a semi-automated metabolic profile analysis of fish blood plasma by 1H NMR

Aquafeed is one of the main costs in aquaculture and major efforts are being made to find sustainable ingredients that could improve production sustainability and efficiency. Our research focused on the inclusion of glycerol in the feed of European seabass (Dicentrarchus labrax), as it is a cheap...

2022-02-14 | MTBLS1145 | MetaboLights
MetabolomicsAssessment of automated trimethylsilyl derivatisation protocols for GC-MS-based untargeted metabolomic analysis of urine
GC-MS is a commonly used metabolomic platform for the analysis of urine. A key step in the preparation of samples for GC-MS is derivatisation, in particular, methoximation and trimethylsilylation. This paper presents an assessment of automated derivatisation protocols for GC-MS-based untargeted meta...
2015-09-28 | MTBLS171 | MetaboLights
MetabolomicsAutomated, Parallel Mass Spectrometry Imaging and Structural Identification of Lipids
We report a method that enables automated data-dependent acquisition of lipid tandem mass spectrometry data in parallel with a high-resolution mass spectrometry imaging experiment. The method does not increase the total image acquisition time and is combined with automatic structural assignment. Thi...
2018-05-21 | MTBLS597 | MetaboLights
MetabolomicsHigh-Precision Automated Workflow for Urinary Untargeted Metabolomic Epidemiology
Urine is a non-invasive biofluid that is rich in polar metabolites and well-suited for metabolomic epidemiology. However, due to individual variability in health and hydration status, the physiological concentration of urine can differ >15-fold, which can pose major challenges in untargeted LC-MS me...
2021-06-10 | MTBLS2295 | MetaboLights
MetabolomicsAROMA-GC: Green Automated Plasma Metabolome Profiling

Metabolomics enables the comprehensive profiling of low–molecular weight metabolites that reflect the interplay between environmental exposures and endogenous biological processes. As the downstream output of genomic, transcriptomic, proteomic, and epigenomic networks, the metabolome provides the...

2026-08-24 | MTBLS13319 | MetaboLights
MetabolomicsA Python-based pipeline for preprocessing LC-MS data for untargeted metabolomics workflows
Preprocessing data in a reproducible and robust way is one of the current challenges in untargeted metabolomics workflows. Data curation in liquid chromatography-mass spectrometry (LC-MS) involves the removal of unwanted features (retention time; m/z pairs) to retain only high-quality data for subse...
2020-11-21 | MTBLS1919 | MetaboLights
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