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- W2092818812 abstract "The identification of small molecules from mass spectrometry (MS) data remains a major challenge in the interpretation of MS data. This review covers the computational aspects of identifying small molecules, from the identification of a compound searching a reference spectral library, to the structural elucidation of unknowns. In detail, we describe the basic principles and pitfalls of searching mass spectral reference libraries. Determining the molecular formula of the compound can serve as a basis for subsequent structural elucidation; consequently, we cover different methods for molecular formula identification, focussing on isotope pattern analysis. We then discuss automated methods to deal with mass spectra of compounds that are not present in spectral libraries, and provide an insight into de novo analysis of fragmentation spectra using fragmentation trees. In addition, this review shortly covers the reconstruction of metabolic networks using MS data. Finally, we list available software for different steps of the analysis pipeline." @default.
- W2092818812 created "2016-06-24" @default.
- W2092818812 creator A5018175495 @default.
- W2092818812 creator A5030669910 @default.
- W2092818812 creator A5033025664 @default.
- W2092818812 date "2013-03-01" @default.
- W2092818812 modified "2023-10-16" @default.
- W2092818812 title "Computational mass spectrometry for small molecules" @default.
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