Sort   by:  
 Page size 
MetabolomicsWT 2.0: Unveiling the “dark matter” in the metabolome using all-ion stepwise fragmentation acquisition mode (ASFAM) and deep learning-based feature extraction

Current metabolomics methods often miss low-abundance compounds and yield incomplete or ambiguous MS2 spectra, resulting in the presence of “dark matter” within the metabolome. Here, we introduce WT 2.0, which employs an all-ion stepwise fragmentation acquisition mode (ASFAM) to acquire comprehe...

2025-09-23 | MTBLS13023 | MetaboLights
MetabolomicsCreating a Reliable Mass Spectral–Retention Time Library for All Ion Fragmentation-Based Metabolomics

Accurate metabolite identification remains one of the primary challenges in a metabolomics study. A reliable chemical spectral library increases the confidence in annotation, and the availability of raw and annotated data in public databases facilitates the transfer of Liquid chromatography coupl...

2019-10-30 | MTBLS1040 | MetaboLights
MetabolomicsMolecular networking coupled to high-resolution mass spectrometry fragmentation reveals a multitude of urinary antihypertensive drug metabolites
Mass spectrometry is the current technique of choice in studying drug metabolism. High-resolution mass spectrometry (HR-MS) in combination with fragment analysis (MS/MS) has the potential to contribute to rapid advances in this field. However, the data emerging from such fragmentation spectra pose c...
2016-05-23 | MTBLS307 | MetaboLights
MetabolomicsOptimizing Deconvolution of Chimeric Fragmentation Spectra to reveal molecular structures of complex biological mixtures

Direct infusion mass spectrometry (DI-MS) offers a rapid, high-throughput analysis and, compared to liquid chromatography MS (LC-MS), a different analytical window into the composition of complex biological samples. However, the lack of chromatographic separation in DI-MS results in highly comple...

MTBLS13066 | MetaboLights
MetabolomicsFragmentation patterns of methyloxime-trimethylsilyl derivatives of constitutive mono- and disaccharide isomers analyzed by gas chromatography/field ionization mass spectrometry
In saccharide analysis by gas chromatography/mass spectrometry (GC/MS), electron ionization (EI) is used almost exclusively, whereas other gentler methods of ionization are rarely used. Field ionization (FI) is recognized as a GC/MS ionization method that causes fewer fragment ions, but only few stu...
2015-12-27 | MTBLS215 | MetaboLights
MetabolomicsExtension of Diagnostic Fragmentation Filtering for Automated Discovery in DNA Adductomics
Not available
ORGANISM(S): - 
ST001661 | MetabolomicsWorkbench
MetabolomicsLipidFrag: Improving reliability of in silico fragmentation of lipids and application to the Caenorhabditis elegans lipidome
Lipid identification is a major bottleneck in high-throughput lipidomics studies. We combined the in silico fragmentation tool MetFrag with LipidMaps lipid-class specific classifiers which calculate probabilities for lipid class assignments. The LipidFrag approach was then applied to MS/MS spectra o...
2017-03-09 | MTBLS291 | MetaboLights
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
Sort   by:  
 Page size