We have updated our preprint with a benchmark of 17 methods for structural annotation of MS/MS spectra: biorxiv.org/content/10.648…
www.biorxiv.org Confronting spurious evaluations of computational methods in small molecule mass spectrometry Mass spectrometry-based metabolomics detects thousands of small molecule-associated signals in biological samples, but the vast majority cannot be structurally identified. Mounting interest in this... We have identified what we believe to be a critical issue in the way that computational methods for structural annotation of small molecule MS/MS spectra have historically been evaluated. Fortunately, there is a solution: biorxiv.org/content/10.648…View quoted post on X
