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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
MetabolomicsThe WEIZMASS spectral library for high-confidence metabolite identification
Annotation of metabolites is an essential, yet problematic, aspect of mass spectrometry (MS)-based metabolomics assays. The current repertoire of definitive annotations of metabolite spectra in public MS databases is limited and suffers from lack of chemical and taxonomic diversity. Furthermore, the...
2018-03-05 | MTBLS330 | 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
MetabolomicsA high-resolution Orbitrap mass spectral library for trace volatile compounds in fruit wines
The overall aroma is an important factor of the sensory quality of fruit wines, which attributed to hundreds of volatile compounds. However, the qualitative determination of trace volatile compounds is considered to be very challenging work. GC-Orbitrap-MS with high resolution and high sensitivity p...
2022-08-12 | MTBLS3840 | 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
MetabolomicsMarine toxins spectral database for dereplication purpose

We present an open access marine toxins spectral database for dereplication purpose using the new tool GNPS MASST.

This interface enables you to search a single MS/MS spectrum against public GNPS spectral libraries including MetaboLights and all public MS/MS datasets.

The database wil...

2020-01-14 | MTBLS599 | MetaboLights
MetabolomicseRah: A computational tool integrating spectral deconvolution and alignment with quantification and identification of metabolites in GCMS- based metabolomics
Gas chromatography coupled to mass spectrometry (GC-MS) has been a long- standing approach used for identifying small molecules due to the highly reproducible ionization process of electron impact ionization (EI). However, the use of GC-EI MS in untargeted metabolomics produces large and complex dat...
2016-09-22 | MTBLS321 | MetaboLights
ProteomicsSpectral Library Search for Improved TMTpro Labelled Peptide Assignment in Human Plasma Proteomics
Clinical biomarker discovery is often based on the analysis of human plasma samples. However, the high dynamic range and complexity of plasma pose significant challenges to mass spectrometry-based proteomics. Current methods for improving protein identifications require laborious pre-analytical samp...
ORGANISM(S): Homo sapiens (Human) 
2023-10-24 | PXD042546 | Pride
Peptide identification  plasma proteomics  spectral library search  tmtpro 
ProteomicsComprehensive Arabidopsis Proteome Spectral Library
We constructed a comprehensive Arabidopsis Spectral Assay library that is useful for DIA/SWATH-MS quantitative proteome analysis.
ORGANISM(S): Arabidopsis thaliana (Mouse-ear cress) 
2019-11-06 | PXD012708 | Pride
Dia Swath Arabidopsis Spectral library 
ProteomicsArabidopsis proteome spectral library
We constructed a comprehensive Arabidopsis Spectral Assay library that is useful for DIA/SWATH-MS quantitative proteome analysis.
ORGANISM(S): Arabidopsis thaliana (Mouse-ear cress) 
2019-11-06 | PXD012710 | Pride
Dia Tripletof 5600 Swath Arabidopsis Spectral library 
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