Molecular Formula Identification Using Isotope Pattern Analysis and Calculation of Fragmentation Trees. Dührkop, K.; Hufsky, F.; and Böcker, S. Mass Spectrom, 3(special issue 2):S0037, 2014.
doi  abstract   bibtex   
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.
@Article{duehrkop14molecular,
  author    = {Kai D\"uhrkop and Franziska Hufsky and Sebastian B\"ocker},
  title     = {Molecular Formula Identification Using Isotope Pattern Analysis and Calculation of Fragmentation Trees},
  journal   = {Mass Spectrom},
  year      = {2014},
  volume    = {3},
  number    = {special issue 2},
  pages     = {S0037},
  abstract  = {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.},
  doi       = {10.5702/massspectrometry.S0037},
  keywords  = {jena; MS; CASMI; SIRIUS;},
  owner     = {Sebastian},
  timestamp = {2014.05.19},
}
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