@Article{boecker17searching,
  author    = {Sebastian B\"ocker},
  title     = {Searching molecular structure databases using tandem {MS} data: are we there yet?},
  journal   = {Curr Opin Chem Biol},
  year      = {2017},
  volume    = {36},
  pages     = {1-6},
  issn      = {1367-5931},
  abstract  = {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:FingerID. These methods are already helpful for everyday metabolomics; with further advances, these methods can become indispensable tools for tomorrow's metabolomics. Here, I discuss several questions related to this task, such as: Why not wait for spectral libraries to grow sufficiently? Why evaluate methods outside their 'comfort zone'? Should we use prior information such as citation frequencies? And, ultimately: are we there yet?},
  doi       = {10.1016/j.cbpa.2016.12.010},
  keywords  = {jena; MS; review;},
  owner     = {Sebastian},
  pmid      = {28025165},
  timestamp = {2017.01.02},
  url       = {https://authors.elsevier.com/a/1UF-u4sz6LvFfY},
}

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