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sneumann authored Mar 20, 2023
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Expand Up @@ -131,10 +131,18 @@ The new scores can be used along with the FragmenterScore:
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You can find examples of the CASMI2016 contest for <a href="https://msbi.ipb-halle.de/~cruttkie/metfrag/Challenge-087.txt">positive</a> and <a href="https://msbi.ipb-halle.de/~cruttkie/metfrag/Challenge-039.txt">negative</a> mode. The MetFrag2.4.5-CL.jar tool includes a trained model which can directly be used with the provided parameter files. The new scoring parameters have shown to improve MetFrag's annotation results.
You can find examples of the CASMI2016 contest for <a href="https://msbi.ipb-halle.de/~cruttkie/metfrag/Challenge-087.txt">positive</a> and <a href="https://msbi.ipb-halle.de/~cruttkie/metfrag/Challenge-039.txt">negative</a> mode. Starting with MetFrag2.4.5-CL.jar the tool includes a trained model which can directly be used with the provided parameter files. The new scoring parameters have shown to improve MetFrag's annotation results.

More examples can be found on <a href="https://github.com/c-ruttkies/metfrag_statistical_annotation">GitHub</a>.

<h4>Spectral library MetFusion scores</h4>
<div style="font-style: italic; margin-bottom: 5px;">OfflineSpectralDatabaseFile</div>
MetFrag is implementing two kinds of scores that take a spectral library into account.
You can specify a single file:<br>
<br>OfflineSpectralDatabaseFile = /path/to/MoNA-export-LC-MS.mb<br>
or specify a directory and MetFrag will read all conatined .mb files from that directory:<br>
<br>OfflineSpectralDatabaseFile = /path/to/<br>

<h4>Further Parameters</h4>
<div style="font-style: italic; margin-bottom: 5px;">PrecursorIonMode</div>
The adduct type of the precursor is used to calculate fragment masses. Following adduct types can be set by their appropriate numerical value encoding the following types:<br>
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