Bar Coding MS2 Spectra for Metabolite Identification
2016
Metabolite identifications are most frequently achieved in untargeted metabolomics by matching precursor mass and full, high-resolution MS2 spectra to metabolite databases and standards. Here we considered an alternative approach for establishing metabolite identifications that does not rely on full, high-resolution MS2 spectra. First, we select mass-to-charge regions containing the most informative metabolite fragments and designate them as bins. We then translate each metabolite fragmentation pattern into a binary code by assigning 1’s to bins containing fragments and 0’s to bins without fragments. With 20 bins, this binary-code system is capable of distinguishing 96% of the compounds in the METLIN MS2 library. A major advantage of the approach is that it extends untargeted metabolomics to low-resolution triple quadrupole (QqQ) instruments, which are typically less expensive and more robust than other types of mass spectrometers. We demonstrate a method of acquiring MS2 data in which the third quadrupol...
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
20
References
4
Citations
NaN
KQI