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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
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
MetabolomicsA novel strategy for mining and identification of acylcarnitines using data-independent-acquisition (DIA) based retention time prediction modeling and pseudo-characteristic fragmentation ions matching
It is a challenging work to screen, identify, and quantify acylcarnitines in complex biological samples. A method, based on the retention time (RT) prediction and data-independent acquisition strategies, was proposed for the large-scale identification of acylcarnitines using liquid chromatography co...
2021-10-06 | MTBLS1932 | 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
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
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
ProteomicsFinding and using Diagnostic Ions in Collisional Induced Crosslinked Peptide Fragmentation Spectra
Crosslinking mass spectrometry (XL-MS) has emerged as a powerful tool in its own right for the investigation of protein structures and interactions. Utilizing standard shotgun MS mass spectrometry equipment and specialized database search software, crosslinked peptide-pairs can be identified and dir...
ORGANISM(S): Bos taurus (Bovine) 
2019-07-16 | PXD013083 | Pride
Xlinkx Crosslinking mass spectrometry Gas phase fragmentation of crosslinks 
ProteomicsEnhancing Cysteine Chemoproteomic Coverage Through Systematic Assessment of Click Chemistry Product Fragmentation - 2
Higher-energy C-trap dissociation (HCD) of triazole-and biotin-modified peptides affords several characteristic fragment ions, including previously reported and newly identified species. Using the open and mass offset search strategies, we conduct an in-depth analysis of the relative intensities and...
ORGANISM(S): Homo sapiens (Human) 
2022-07-22 | PXD030737 | Pride
Fragmentation Chemoproteomics Diagnostic ions Biotinylation 
TranscriptomicsTranscription profiling of Arabidopsis roots after treatment with rhizotoxic ions Al, Cu, Cd and NaCl
Comparison of gene expression responses to rhizotoxic ions (Al, Cu, Cd and NaCl) in Arabidopsis roots.
ORGANISM(S): Arabidopsis thaliana 
2009-05-04 | E-MEXP-1907 | biostudies-arrayexpress
UnknownFragmentation of multiply-charged intact protein ions using MALDI TOF-TOF mass spectrometry.
Not available
S-EPMC2288703 | biostudies-literature
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