Journal
TRAC-TRENDS IN ANALYTICAL CHEMISTRY
Volume 53, Issue -, Pages 41-48Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.trac.2013.09.008
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
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Funding
- International Max Planck Research School, Jena, Germany
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The identification of small molecules from mass spectrometry (MS) data remains a major challenge in the interpretation of MS data. Computational aspects of identifying small molecules range from searching a reference spectral library to the structural elucidation of an unknown. In this review, we concentrate on five important aspects of the computational analysis. We find that novel computational methods may overcome the boundaries of spectral libraries, by searching in the more comprehensive molecular structure databases, or not requiring any databases at all. (C) 2013 Elsevier Ltd. All rights reserved.
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