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  Computational mass spectrometry for small-molecule fragmentation

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.

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IMPRS096.pdf (Publisher version), 2MB
 
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 Creators:
Hufsky, Franziska1, Author              
Scheubert, Kerstin, Author
Böcker, Sebastian, Author
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1IMPRS on Ecological Interactions, MPI for Chemical Ecology, Max Planck Society, ou_421900              

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 Abstract: 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.

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 Dates: 2014-01
 Publication Status: Published in print
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 Identifiers: Other: IMPRS096
DOI: 10.1016/j.trac.2013.09.008
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Title: Trends in Analytical Chemistry
Source Genre: Journal
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Publ. Info: Amsterdam, Netherlands : Elsevier
Pages: - Volume / Issue: 53 Sequence Number: - Start / End Page: 41 - 48 Identifier: ISSN: 0165-9936
CoNE: https://pure.mpg.de/cone/journals/resource/954926231409