Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification

  title={Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification},
  author={Felicity Allen and Russ Greiner and D. Wishart},
Electrospray tandem mass spectrometry (ESI-MS/MS) is commonly used in high throughput metabolomics. One of the key obstacles to the effective use of this technology is the difficulty in interpreting measured spectra to accurately and efficiently identify metabolites. Traditional methods for automated metabolite identification compare the target MS or MS/MS spectrum to the spectra in a reference database, ranking candidates based on the closeness of the match. However the limited coverage of… CONTINUE READING
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