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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.
