in silico fragmentation evaluation

We have hosted the application in silico fragmentation evaluation in order to run this application in our online workstations with Wine or directly.

Quick description about in silico fragmentation evaluation:

We compared the performance of four publicly available in silico fragmentation tools that help in structure elucidation of metabolites (MetFrag, CFM-ID, MAGMa+ and MS-FINDER).
Using the output of these tools we developed a voting/consensus model which is combining, re-ordering and re-ranking the candidates file and increases the correct hit percentage.
We used 520 compounds from the 2016 CASMI challenge with 312 compounds for training and 208 compounds for validation purposes.



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