Table 2.
Fusion tools for metabolite identification based on LC–MS/MS.
| Name | Function | Availability |
|---|---|---|
| ChemDistiller | FingerScorer + FragScorer | https://bitbucket.org/iAnalytica/chemdistillerpython/src/master/ |
| SIRIUS | “Sirius”, CSI:FingerID (with COSMIC), ZODIAC and CANOPUS | https://bio.informatik.uni-jena.de/software/sirius/ |
| msms_rt_score_integration | Mass spectrum and retention time prediction | https://github.com/aalto-ics-kepaco/msms_rt_score_integration |
| MetFrag | MetFrag (algorithm) + reference library search + retention times prediction | https://msbi.ipb-halle.de/MetFragBeta/ |
| MetDNA | Structure elucidation from knowns to unknowns | https://metdna.zhulab.cn/metdna/analysis |
| MS-DIAL | MS-FINDER + LipidBlast + reference library search | https://prime.psc.riken.jp/compms/msdial/main.html |
| GNPS | mass spectrometry ecosystem for sharing of MS data and metabolites identification | https://gnps.ucsd.edu/ProteoSAFe/static/gnps-splash.jsp |
| NAP | spectral networks to propagate information from spectral library matching | https://proteomics2.ucsd.edu/ProteoSAFe/?params=%7B%22workflow%22:%22NAP_CCMS2%22%7D |