Applying in-silico retention index and mass spectra matching for identification of unknown metabolites in accurate mass GC-TOF mass spectrometry

Analytical Chemistry

Volumn 83, Issue 15, 2011, Pages 5895-5902

  Kumari, Sangeeta ^a   Stevens, Doug ^b   Kind, Tobias ^a   Denkert, Carsten ^c   Fiehn, Oliver ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b WATERS CORPORATION   (United States)

^c CHARITÉ UNIVERSITÄTSMEDIZIN BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE MASS; CHEMICAL DATABASE; CHEMICAL IONIZATION; CURATION; ELECTRON IONIZATION; ELEMENTAL FORMULA; EXPERIMENTAL SPECTRA; FRAGMENT IONS; GOLDEN RULES; GROUP CONTRIBUTIONS; IN-SILICO; ISOMERIC STRUCTURES; MASS SPECTRA; MASS SPECTRAL LIBRARIES; MASS SPECTROMETRY DATA; METABOLOMICS; MOLECULAR IONS; POTENTIAL STRUCTURE; RETENTION INDEX; TRIMETHYLSILYL GROUPS;

ALGORITHMS; BIOMOLECULES; IONIZATION; METABOLISM; METABOLITES;

MASS SPECTROMETRY;

ALGORITHM; ARTICLE; COMPUTER PROGRAM; FACTUAL DATABASE; MASS FRAGMENTOGRAPHY; METABOLOME; METABOLOMICS; METHODOLOGY;

ALGORITHMS; DATABASES, FACTUAL; GAS CHROMATOGRAPHY-MASS SPECTROMETRY; METABOLOME; METABOLOMICS; SOFTWARE;

EID: 79960981890     PISSN: 00032700     EISSN: None     Source Type: Journal    
DOI: 10.1021/ac2006137     Document Type: Article

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