This is the Linux app named In silico fragmentation evaluation whose latest release can be downloaded as input.zip. It can be run online in the free hosting provider OnWorks for workstations.
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In silico fragmentation evaluation
DESCRIPTION
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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This is an application that can also be fetched from https://sourceforge.net/projects/in-silico-fragmentation/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.
