Metabolomics

Dataset Information

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Improving Metabolite Identification with DecoID for Database-Assisted Deconvolution of Metabolomic MS/MS Spectra


ABSTRACT:

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 precursor ions between multiple MS/MS scans. DecoID introduces a complementary, method-independent approach where database spectra are computationally mixed to match an experimentally acquired spectrum using LASSO regression. When applied to human plasma, DecoID increased the number of identified metabolites by over 30%.

INSTRUMENT(S): Liquid Chromatography MS - positive - hilic, Liquid Chromatography MS - negative - hilic

SUBMITTER: Ethan Stancliffe  

PROVIDER: MTBLS2207 | MetaboLights | 2021-04-29

REPOSITORIES: MetaboLights

Dataset's files

Source:
Action DRS
MTBLS2207 Other
DERIVED_FILES Other
IROA_P1-6_DIA_test_neg1.mzML Mzml
IROA_P1-6_DIA_test_pos1.mzML Mzml
IROA_P1-6_ddMS2_neg_1Da.mzML Mzml
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Publications

Trace Phosphate Improves ZIC-pHILIC Peak Shape, Sensitivity, and Coverage for Untargeted Metabolomics.

Spalding Jonathan L JL   Naser Fuad J FJ   Mahieu Nathaniel G NG   Johnson Stephen L SL   Patti Gary J GJ  

Journal of proteome research 20180925 10


Existing hydrophilic interaction liquid chromatography (HILIC) methods, considered individually, each exhibit poor chromatographic performance for a substantial fraction of polar metabolites. In addition to limiting metabolome coverage, such deficiencies also complicate automated data processing. Here we show that some of these analytical challenges can be addressed for the ZIC-pHILIC, a zwitterionic stationary phase commonly used in metabolomics, with the addition of trace levels of phosphate.  ...[more]

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