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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
MetabolomicsgeoRge: A Computational Tool To Detect the Presence of Stable Isotope Labeling in LC/MS-Based Untargeted Metabolomics
Studying the flow of chemical moieties through the complex set of metabolic reactions that happen in the cell is essential to understanding the alterations in homeostasis that occur in disease. Recently, LC/MS-based untargeted metabolomics and isotopically labeled metabolites have been used to facil...
2015-09-15 | MTBLS213 | MetaboLights
MetabolomicsExperimental and computational approaches for deep metabolome annotation with application to the ecotoxicological model organism Daphnia magna

Identifying metabolomes with greater coverage and confidence is a critical step towards interpreting the metabolic basis of human and environmental health. Yet for over two decades the field of metabolomics has been inhibited by limited metabolite identification. To address this, we developed the...

MTBLS2273 | MetaboLights
MetabolomicsLC-HRMS-Driven Computational Toolbox to Assess Extraction Protocols Dedicated to Untargeted Analysis: How to Ease Analyzing Pesticide-Contaminated Soils?
Metabolomics is a powerful approach that allows for high throughput analysis and the acquisition of large biochemical data. Nonetheless, it still faces several challenging requirements, such as the development of optimal extraction and analytical methods able to respond to its high qualitative and q...
2025-01-28 | MTBLS2044 | MetaboLights
MetabolomicseRah: A computational tool integrating spectral deconvolution and alignment with quantification and identification of metabolites in GCMS- based metabolomics
Gas chromatography coupled to mass spectrometry (GC-MS) has been a long- standing approach used for identifying small molecules due to the highly reproducible ionization process of electron impact ionization (EI). However, the use of GC-EI MS in untargeted metabolomics produces large and complex dat...
2016-09-22 | MTBLS321 | MetaboLights
MetabolomicsComputational mass spectrometry accelerates C=C position-resolved untargeted lipidomics using oxygen attachment dissociation
Mass spectrometry-based untargeted lipidomics has revealed the lipidome atlas of living organisms at the molecular species level. Despite the double bond (C=C) position being a crucial factor for enzyme preference, cellular membrane milieu, and biological activity, the C=C defined structures have no...
2022-11-09 | MTBLS5861 | MetaboLights
MetabolomicsIlluminating a plant’s tissue-specific metabolic diversity using computational metabolomics and information theory
While cross-tissue metabolite variations are increasingly regarded as important readouts of tissue-level gene regulatory processes, these have rarely been explored by non-targeted metabolomics. Here we explore tissue-level metabolic specialization in Nicotiana attenuata, an ecological model with ric...
2016-12-02 | MTBLS335 | MetaboLights
MetabolomicsComputational workflow to study the seasonal variation of secondary metabolites in nine different bryophytes
In Eco-Metabolomics, non-model organisms are typically studied in their natural environment and relations are made between biochemistry and ecological function. Current challenges when processing such data involve, among others, complex ecological experiment designs, peak detection parameter setting...
2018-06-18 | MTBLS520 | MetaboLights
MetabolomicsMetabolome analysis via an HPLC-ESI-MS-based experimental and computational pipeline for chronic nephron toxicity profiling
Untargeted metabolomics has the potential to improve the predictivity of in vitro toxicity models and therefore may aid the reduction of expensive and laborious animal models. Here we describe a chronic nephrotoxicity study conducted on a human renal proximal tubular epithelial cell line (RPTEC/TERT...
2015-09-07 | MTBLS140 | MetaboLights
TranscriptomicsComputational analysis of genome-wide DNA-methylation during the differentiation of human embryonic stem cells along the endodermal lineage
The generation of genome-wide data derived from methylated DNA immunoprecipitation followed by sequencing (MeDIP-Seq) has become a major tool for epigenetic studies in health and disease. The computational analysis of such data, however, still falls short on accuracy, sensitivity and speed. We propo...
ORGANISM(S): Homo sapiens 
2010-07-26 | E-GEOD-21715 | biostudies-arrayexpress
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