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Mass Spectrometry
Vol. 3 (2014) No. Special_Issue_2 Critical Assessment of Small Molecule Identification (CASMI 2013) p. S0037



Original Article

We present the results of a fully automated de novo approach for identification of molecular formulas in the CASMI 2013 contest. Only results for Category 1 (molecular formula identification) were submitted. Our approach combines isotope pattern analysis and fragmentation pattern analysis and is completely independent from any (spectral and structural) database. We correctly identified the molecular formula for ten out of twelve challenges, being the best automated method competing in this category.

Copyright © 2014 The Mass Spectrometry Society of Japan

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