Abstract
We present results of the SIRIUS2 submission to the 2012 CASMI contest. Only results for Category 1 (molecular formula identification) were submitted. The SIRIUS method and the parameters used are briefly described, followed by detailed analysis of the results and a discussion of cases where SIRIUS2 was unable to come up with the correct molecular formula. SIRIUS2 returns consistently high quality results, with the exception of fragmentation pattern analysis of time-of-flight data. We then discuss possibilities for further improving SIRIUS2 in the future.
Highlights
Structural elucidation and identification of small molecules plays an essential role in many areas of biology and medicine
Four of the TOF measurements had much higher mass deviations than stated in the contest description. These compounds were unidentifiable by SIRIUS2 for obvious reasons
New, recalibrated spectra were uploaded by the Critical Assessment of Small Molecule Identification (CASMI) organizers
Summary
Structural elucidation and identification of small molecules plays an essential role in many areas of biology and medicine. Mass spectrometry (MS) is a key analytical technique for analyzing these compounds. Compared with nuclear magnetic resonance spectroscopy, MS is orders of magnitude more sensitive. LC-MS/MS enables the identification of small molecules. The automated interpretation of such data is still in its infancy. Searches in spectral libraries often fail due to their incompleteness and the varying LC-MS/MS spectra between different instruments [1,2]. At least for some libraries, the variability of fragmentation seems to be a minor problem, it does complicate the search and, especially, the decision of whether or not a spectrum only matches by chance.
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