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MetabolomicsA database of high-resolution MS/MS spectra for lichen metabolites

While analytical techniques in natural products research massively shifted to liquid chromatography-mass spectrometry, lichen chemistry remains reliant on limited analytical methods, Thin Layer Chromatography being the gold standard. To meet the modern standards of metabolomics within lichenochem...

2019-07-22 | MTBLS999 | MetaboLights
MetabolomicsImproving Metabolite Identification with DecoID for Database-Assisted Deconvolution of Metabolomic MS/MS Spectra

Chimeric MS/MS spectra contain fragments from multiple precursor ions and therefore hinder compound identification in metabolomics. Historically, deconvolution of these chimeric spectra has been challenging and relied upon specific experimental methods that introduce variation in the ratios of pr...

2021-04-29 | MTBLS2207 | MetaboLights
MetabolomicsAn Expanded Database of High-Resolution MS/MS Spectra for Lichen Derived Natural Products

The history of lichen compound identification has long relied on techniques such as spot tests and TLC, which have been surpassed in sensitivity and accuracy by modern metabolomic techniques such as high-resolution MS/MS. In 2019, Olivier-Jimenez et al. released the Lichen DataBase (LDB), a libra...

2024-10-09 | MTBLS8109 | MetaboLights
MetabolomicsPublic LC-Orbitrap-MS/MS Spectral Library for Metabolite Identification

Liquid chromatography-mass spectrometry (LC-MS)-based untargeted metabolomics studies require high-quality spectral libraries for reliable metabolite identification. We have constructed EMBL-MCF (European Molecular Biology Laboratory-Metabolomics Core Facility), an open LC-MS/MS spectral library ...

2020-09-28 | MTBLS1861 | 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
MetabolomicsUntargeted Metabolomics of Mouse Platelet Pellets by LC-MS/MS
In this study, platelet pellets were isolated from mouse peripheral blood through gradient centrifugation to obtain high-purity platelet samples. Liquid chromatography-tandem mass spectrometry (LC-MS/MS)-based untargeted metabolomics was performed to comprehensively profile the global metabolic chan...
2026-08-04 | MTBLS15244 | MetaboLights
MetabolomicsCorrelation-based Deconvolution (CorrDec) to generate high-quality MS2 spectra from data-independent acquisition in multi-sample studies (Urine assay)

Data-independent acquisition mass spectrometry (DIA-MS) is essential for information-rich spectral annotations in untargeted metabolomics. However, the acquired MS2 spectra are highly complex, posing significant annotation challenges. We have developed a correlation-based deconvolution (CorrDec) ...

2020-07-13 | MTBLS816 | MetaboLights
MetabolomicsCorrelation-based Deconvolution (CorrDec) to generate high quality MS2 spectra from data independent acquisition in multi-sample studies (Chemical standards assay)

Data-independent acquisition mass spectrometry (DIA-MS) is essential for information-rich spectral annotations in untargeted metabolomics. However, the acquired MS2 spectra are highly complex, posing significant annotation challenges. We have developed a correlation-based deconvolution (CorrDec) ...

2020-07-13 | MTBLS787 | MetaboLights
MetabolomicsUHPLC-MS/MS-Based Identity Confirmation of Amino Acids Involved in Response to and Side Effects from Antiseizure Medications

Real-time breath analysis using secondary electrospray ionization coupled with high-resolution mass spectrometry is a fast and noninvasive method to access the metabolic state of a person. However, it lacks the ability to unequivocally assign mass spectral features to compounds due to the absence...

2023-01-26 | MTBLS6760 | MetaboLights
MetabolomicsSupplemental data for CAMERA, an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets
Liquid chromatography coupled to mass spectrometry is routinely used for metabolomics experiments. In contrast to the fairly routine and automated data acquisition steps, subsequent compound annotation and identification require extensive manual analysis and thus form a major bottleneck in data inte...
2015-05-10 | MTBLS188 | MetaboLights
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