1C-O2-1720 PDF
Application of untargeted analysis and automated method on the identification and structural elucidation of artificial substances in the environment
Two automated methods, MetFrag/MetFusion and MAGMa, for accurate mass spectral data interpretation were applied to substance identification in the environmental matrices. Both methods made a good showing. MetFrag and MAGMa retrieved averages of 405 and 1131 candidate compounds per query, respectively. MetFrag and MAGMa returned the correct molecular structures with median ranks of 5 and 3.5, respectively. MAGMa had a higher probability that the candidates included the correct answer than that of MetFrag. In both methods, even rank 1 often included many candidates with an identical score. The automated methods could be a valuable help to shorten the amount of time for substance identification.