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MetabolomicsData processing, multi-omic pathway mapping, and metabolite activity analysis using XCMS Online

Systems biology is the study of complex living organisms, and as such, analysis on a systems-wide scale involves the collection of information-dense data sets that are representative of an entire phenotype. To uncover dynamic biological mechanisms, bioinformatics tools have become essential to fa...

2017-11-23 | MTBLS572 | MetaboLights
MetabolomicsMass spectrometry data of metabolomics analysis of Nepenthes pitchers
Hybridisation plays a significant role in the evolution and diversification of plants. Hybridisation among Nepenthes species is extensive, either naturally or man-made. To investigate the effects of hybridisation on the chemical compositions, we carried out metabolomics study on pitcher tissue of Ne...
2018-07-31 | MTBLS484 | MetaboLights
MetabolomicsModel-driven multi-omic data analysis elucidates metabolic immunomodulators of macrophage activation
Macrophages are central players in immune response, manifesting divergent phenotypes to control inflammation and innate immunity through release of cytokines and other signaling factors. Recently, the focus on metabolism has been reemphasized as critical signaling and regulatory pathways of human pa...
2012-09-05 | MTBLS23 | MetaboLights
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
MetabolomicsStreamlining LC-MS/MS Data Analysis in R with Open-Source *xcms* and *RforMassSpectrometry*: An End-to-End Workflow

Despite untargeted LC-MS/MS data being a powerful approach for large-scale metabolomics analysis, a significant challenge in the field lies in the reproducible and efficient analysis of such data, in particular. The power of R-based analysis workflows lies in their high customizability and adapta...

2024-08-26 | MTBLS8735 | MetaboLights
MetabolomicsUntargeted metabolomics workshop report: quality control considerations from sample preparation to data analysis

The Metabolomics workshop on experimental and data analysis training for untargeted metabolomics was hosted by the Proteomics Society of India in December 2019. The Workshop included six tutorial lectures and hands-on data analysis training sessions presented by seven speakers. The tutorials and ...

2020-12-17 | MTBLS1301 | 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
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
MetabolomicsCoupling between high-resolution mass spectrometry and focalized data-analysis methods provides the identification of new putative glycosidic non-anthocyanic flavonoids in grape

INTRODUCTION: The biochemical diversity of flavonoids is based on glycosylation, methylation, acylation, and many other modifications of the flavonoid backbone. Liquid chromatography coupled to high-resolution mass spectrometry demonstrated to be a powerful approach to gain new i...

2022-06-29 | MTBLS4202 | MetaboLights
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