Searching molecular structure databases using tandem MS data: are we there yet?

@article{Bcker2017SearchingMS,
  title={Searching molecular structure databases using tandem MS data: are we there yet?},
  author={Sebastian B{\"o}cker},
  journal={Current opinion in chemical biology},
  year={2017},
  volume={36},
  pages={
          1-6
        }
}
Untargeted metabolomics experiments usually rely on tandem mass spectrometry (MS/MS) to identify the thousands of compounds in a complex sample. Spectral libraries used for identification are incomplete, and many metabolites remain unknown. There has been a recent development to replace spectral libraries by molecular structure databases when searching the MS/MS data of the unknown compound. Several tools have been developed for this task, including CFM-ID, MetFrag, MAGMa(+), FingerID and CSI… CONTINUE READING