Package org.bmdrc.mass.tool

Examples of org.bmdrc.mass.tool.PeakMatcher


        File[] pklFiles = new File(pklDir).listFiles();
        int count = 0;
        for (File thePklFile: pklFiles){
            count++;
            System.out.println("Screening file: " + thePklFile.getName());
            PeakMatcher thePeakMatcher = new PeakMatcher((MoleculeSet) inputMolSet, thePklFile, theAdductFile, theTolerance);
            theResultMoleculeSet = thePeakMatcher.matchBetweenMoleculeSetAndPeakList();
            File theOutFile = new File(theFGDBDir + "\\result_All\\" + thePklFile.getName() + ".sdf" );
            SDFWriter.writeSDFile(theResultMoleculeSet, theOutFile);
        }
       
        //PeakMatcher thePeakMatcher = new PeakMatcher((MoleculeSet) inputMolSet, thePeakListFile, theAdductFile, theTolerance);
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