This function determines the compounds that most closely match to a given MS/MS spectrum. The input MS/MS spectra (at one or more collision energies) are compared to in silico predicted MS/MS spectra and/or experimental MS/MS spectra as chosen by the user. The top candidates are ranked according to how closely they match and returned in a list. Users may view the matching compounds and their scores in a table and the similarity of the observed spectra to the matched spectra using an MS mirror plot.
If you wish to run multiple jobs, search more candidates/larger candidate molecules, or customize the computation parameters, you can freely download the docker image.