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MetabolomicsMetabolic reaction network-based recursive metabolite annotation for untargeted metabolomics (Aging mouse liver negative mode)

Large-scale metabolite annotation is a challenge in liquid chromatogram-mass spectrometry (LC-MS)-based untargeted metabolomics. Here, we develop a metabolic reaction network (MRN)-based recursive algorithm (MetDNA) that expands metabolite annotations without the need for a comprehensive standard...

2019-03-26 | MTBLS606 | MetaboLights
MetabolomicsMetabolic reaction network-based recursive metabolite annotation for untargeted metabolomics (Aging fruit fly negative mode)

Large-scale metabolite annotation is a challenge in liquid chromatogram-mass spectrometry (LC-MS)-based untargeted metabolomics. Here, we develop a metabolic reaction network (MRN)-based recursive algorithm (MetDNA) that expands metabolite annotations without the need for a comprehensive standard...

2019-03-26 | MTBLS615 | MetaboLights
MetabolomicsMetabolic reaction network-based recursive metabolite annotation for untargeted metabolomics (Aging fruit fly positive mode)

Large-scale metabolite annotation is a challenge in liquid chromatogram-mass spectrometry (LC-MS)-based untargeted metabolomics. Here, we develop a metabolic reaction network (MRN)-based recursive algorithm (MetDNA) that expands metabolite annotations without the need for a comprehensive standard...

2019-03-22 | MTBLS612 | MetaboLights
MetabolomicsMetabolic reaction network-based recursive metabolite annotation for untargeted metabolomics (Aging mouse liver positive mode)

Large-scale metabolite annotation is a challenge in liquid chromatogram-mass spectrometry (LC-MS)-based untargeted metabolomics. Here, we develop a metabolic reaction network (MRN)-based recursive algorithm (MetDNA) that expands metabolite annotations without the need for a comprehensive standard...

2019-03-26 | MTBLS601 | 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
MetabolomicsDIATAGeR: Triacylglycerol Annotation of Data-Independent Acquisition based Lipidomics

Triacylglycerols (TGs) are the most abundant lipids in the human body and the primary source of energy storage. Altered TGs are implicated in metabolic syndrome and detailed structural information may provide novel insights into diseases pathology. TGs are comprised of three fatty acyls with vari...

2025-03-04 | MTBLS11927 | MetaboLights
MetabolomicsUnknown Metabolite Annotation in Mouse Aging using Ion Mobility Collision Cross-Section Atlas (AllCCS)

The metabolome includes not just known but also unknown metabolites; however, metabolite annotation remains the bottleneck in untargeted metabolomics. Ion mobility – mass spectrometry (IM-MS) has emerged as a promising technology by providing multi-dimensional characterizations of metabolites. He...

2020-07-28 | MTBLS1622 | MetaboLights
MetabolomicsFDR-controlled metabolite annotation for high-resolution imaging mass spectrometry imaging MS (LC-MS assay)
High-mass-resolution imaging mass spectrometry promises to localize hundreds of metabolites directly from tissues, cell cultures, and agar plates with cellular resolution, but is hampered by the lack of bioinformatics for automated metabolite identification. We developed the first bioinformatics fra...
2016-12-05 | MTBLS378 | MetaboLights
MetabolomicsFDR-controlled metabolite annotation for high-resolution imaging mass spectrometry imaging MS (MALDI imaging assay)
High-mass-resolution imaging mass spectrometry promises to localize hundreds of metabolites directly from tissues, cell cultures, and agar plates with cellular resolution, but is hampered by the lack of bioinformatics for automated metabolite identification. We developed the first bioinformatics fra...
2017-04-10 | MTBLS313 | MetaboLights
MetabolomicsLipidOA: A Machine-Learning and Prior-Knowledge-Based Tool for Structural Annotation of Glycerophospholipids
The Paternò-Büchi (PB) reaction is a carbon-carbon double bond (C═C)-specific derivatization reaction that can be used to pinpoint the location(s) of C═C(s) in unsaturated lipids and quantitate the location of isomers when coupled with tandem mass spectrometry (MS/MS). As the data of PB-MS/MS are in...
2022-11-23 | MTBLS6075 | MetaboLights
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