Tackling CASMI 2012: Solutions from MetFrag and MetFusion

Abstract

The task in the critical assessment of small molecule identification (CASMI) contest category 2 was to determine the identification of (initially) unknown compounds for which high-resolution tandem mass spectra were published. We focused on computer-assisted methods that tried to correctly identify the compound automatically and entered the contest with MetFrag and MetFusion to score candidate structures retrieved from the PubChem structure database. MetFrag was combined with the metabolite-likeness score, which helped to improve the performance for the natural product challenges. We present the results, discuss the performance, and give details of how to interpret the MetFrag and MetFusion output.

Keywords

• mass spectrometry
• metabolite identification
• MetFrag
• MetFusion
• metabolite likeness
• molecular formula