In silico fragmentation evaluation Wiki
Comparative analysis of open source in silico fragmentation tools
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When to use voting/consensus model?
Voting/consensus model utilizes outputs of 4 software that aid metabolites' structure elucidation:
This means that before using voting/consensus model you will need to use all or some of the software mentioned above. Results (output) of each software will be used as an input for voting/consensus which will then re-order and re-rank the candidates list by using two options:
- in silico fragmentation only
- in silico fragmentation plus database boosting
How to run voting/consensus model?
1. Downoload input.zip, output.zip, properties file and the latest .jar version from here
2. Exctract all the files into a working folder.
3. Open file named "application properties" in Notepad and follow the documentation for usage.
4. Depending on which software combination you are interested in you can select/deselect the relevant ones.
5. Save the file and run the application using command line.
6. Execution: This is the line you need to use in order to run the .jar file from the command line:
java -jar comparative-analysis-0.1.2.jar
Results of voting/consensus model are calculated as top hit, top 5, top 10 and top 20.
