CFM-ID 3.0: Significantly Improved ESI-MS/MS Prediction and Compound Identification.

ABSTRACT: Metabolite identification for untargeted metabolomics is often hampered by the lack of experimentally collected reference spectra from tandem mass spectrometry (MS/MS). To circumvent this problem, Competitive Fragmentation Modeling-ID (CFM-ID) was developed to accurately predict electrospray ionization-MS/MS (ESI-MS/MS) spectra from chemical structures and to aid in compound identification via MS/MS spectral matching. While earlier versions of CFM-ID performed very well, CFM-ID's performance for predicting the MS/MS spectra of certain classes of compounds, including many lipids, was quite poor. Furthermore, CFM-ID's compound identification capabilities were limited because it did not use experimentally available MS/MS spectra nor did it exploit metadata in its spectral matching algorithm.

SUBMITTER: Djoumbou-Feunang Y 

PROVIDER: S-EPMC6523630 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature