Computational mass spectrometry for small-molecule fragmentation

TrAC - Trends in Analytical Chemistry

Volumn 53, Issue , 2014, Pages 41-48

  Hufsky, Franziska ^a,b   Scheubert, Kerstin ^a   Böcker, Sebastian ^a  

^a FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

^b MAX PLANCK INSTITUTE FOR CHEMICAL ECOLOGY   (Germany)

Author keywords

Combinatorial fragmentation; Compound classification; Computational mass spectrometry; Computational method; Fragmentation tree; Library searching; Mass spectrometry (MS); Rule based prediction; Small molecule fragmentation; Small molecule identification

Indexed keywords

COMPUTATIONAL METHODS; MASS SPECTROMETRY;

COMBINATORIAL FRAGMENTATION; COMPUTATIONAL ANALYSIS; COMPUTATIONAL ASPECTS; FRAGMENTATION TREE; RULE BASED; SMALL MOLECULES; SPECTRAL LIBRARIES; STRUCTURAL ELUCIDATION;

MOLECULES;

CHEMICAL STRUCTURE; COMPUTATIONAL MASS SPECTROMETRY; COMPUTER MODEL; DATA MINING; FRAGMENTATION REACTION; MASS SPECTROMETRY; METABOLOMICS; MOLECULE; NONHUMAN; PREDICTION; PRIORITY JOURNAL; REVIEW; SCORING SYSTEM;

EID: 84888191935     PISSN: 01659936     EISSN: 18793142     Source Type: Journal    
DOI: 10.1016/j.trac.2013.09.008     Document Type: Review

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