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Journal Article

Computational mass spectrometry for small-molecule fragmentation


Hufsky,  Franziska
IMPRS on Ecological Interactions, MPI for Chemical Ecology, Max Planck Society;

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Hufsky, F., Scheubert, K., & Böcker, S. (2014). Computational mass spectrometry for small-molecule fragmentation. Trends in Analytical Chemistry, 53, 41-48. doi:10.1016/j.trac.2013.09.008.

Cite as: http://hdl.handle.net/21.11116/0000-0003-B5C0-7
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.