Document Detail


TOCCATA: a customized carbon total correlation spectroscopy NMR metabolomics database.
MedLine Citation:
PMID:  23016498     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
A customized metabolomics NMR database, TOCCATA, is introduced, which uses (13)C chemical shift information for the reliable identification of metabolites, their spin systems, and isomeric states. TOCCATA, whose information was derived from the BMRB and HMDB databases and the literature, currently contains 463 compounds and 801 spin systems, and it can be used through a publicly accessible web server. TOCCATA allows the identification of metabolites in the submillimolar concentration range from (13)C-(13)C total correlation spectroscopy experiments of complex mixtures, which is demonstrated for an Escherichia coli cell lysate, a carbohydrate mixture, and an amino acid mixture, all of which were uniformly (13)C-labeled.
Authors:
Kerem Bingol; Fengli Zhang; Lei Bruschweiler-Li; Rafael Brüschweiler
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Publication Detail:
Type:  Journal Article; Research Support, N.I.H., Extramural     Date:  2012-10-11
Journal Detail:
Title:  Analytical chemistry     Volume:  84     ISSN:  1520-6882     ISO Abbreviation:  Anal. Chem.     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-06     Completed Date:  2013-11-26     Revised Date:  2013-12-04    
Medline Journal Info:
Nlm Unique ID:  0370536     Medline TA:  Anal Chem     Country:  United States    
Other Details:
Languages:  eng     Pagination:  9395-401     Citation Subset:  IM    
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MeSH Terms
Descriptor/Qualifier:
Carbohydrate Metabolism
Carbon / chemistry*
Databases, Factual*
Escherichia coli / metabolism
Internet
Magnetic Resonance Spectroscopy
Metabolomics / methods*
Grant Support
ID/Acronym/Agency:
R01 GM 066041/GM/NIGMS NIH HHS; R01 GM066041/GM/NIGMS NIH HHS
Chemical
Reg. No./Substance:
7440-44-0/Carbon
Comments/Corrections

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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