Computational mass spectrometry for metabolomics: identification of metabolites and small molecules.


The identification of compounds from mass spectrometry (MS) data is still seen as a major bottleneck in the interpretation of MS data. This is particularly the case for the identification of small compounds such as metabolites, where until recently little progress has been made. Here we review the available approaches to annotation and identification of… (More)
DOI: 10.1007/s00216-010-4142-5

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