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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
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
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
ProteomicsReal-time spectral library matching for sample multiplexed quantitative proteomics
Sample multiplexed quantitative proteomics has proved to be a highly versatile means to assay molecular phenotypes. Yet, stochastic precursor selection and precursor coisolation can dramatically reduce the efficiency of data acquisition and quantitative accuracy. To address this, intelligent data ac...
ORGANISM(S): Homo Sapiens (ncbitaxon:9606) Saccharomyces Cerevisiae (ncbitaxon:4932) 
2023-02-03 | MSV000091200 | MassIVE
ProteomicsSimulated phosphopeptide spectral library for confident site localization
We have developed a new workflow to unambiguously localize phosphorylation sites on proteins. We demonstrate that spectral matching of phosphopeptide datasets against a library of the well-simulated spectra provided higher sensitivity for confident site localization than other tested programs. To co...
ORGANISM(S): Homo sapiens (Human) 
2015-03-17 | PXD000474 | Pride
Synthetic peptide Simulated spectral library Hela Phosphopeptide Lc-ms/ms 
UnknownOn Selecting a Suitable Spectral Matching Method for Automated Analytical Applications of Raman Spectroscopy.
Not available
S-EPMC7841937 | biostudies-literature
UnknownSignificance estimation for large scale metabolomics annotations by spectral matching.
Not available
S-EPMC5684233 | biostudies-literature
UnknownShinyMetID: An R shiny package for metabolite identification by mass spectral matching.
Not available
S-EPMC10538253 | biostudies-literature
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
ProteomicsMorpheus Spectral Counter - Morpheus spectral counter: a computational tool for label-free quantitative mass spectrometry using the morpheus search engine
Label-free quantitative mass spectrometry (MS) based on the Normalized Spectral Abundance Factor (NSAF) has emerged as a simple and reasonably robust method to determine the relative abundance of individual proteins within complex mixtures. Here, we describe Morpheus Spectral Counter (MSpC) as the ...
ORGANISM(S): Arabidopsis thaliana (Mouse-ear cress) 
2016-02-24 | PXD003002 | Pride
Proteomics Morpheus Software Bioinformatics Spectral count Label-free quantification Lc-ms/ms 
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