/*
* Copyright (c) 2003-2012 Fred Hutchinson Cancer Research Center
*
* Licensed under the Apache License, Version 2.0 (the "License");
* you may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*/
package org.fhcrc.cpl.viewer.feature.extraction.strategy;
import org.apache.log4j.Logger;
import org.fhcrc.cpl.toolbox.proteomics.MSRun;
import org.fhcrc.cpl.toolbox.proteomics.MassUtilities;
import org.fhcrc.cpl.toolbox.proteomics.feature.FeatureSet;
import org.fhcrc.cpl.viewer.feature.extraction.*;
import org.fhcrc.cpl.toolbox.datastructure.FloatRange;
/**
* Feature-finding strategy for small molecules (mass < ~700), e.g., metabolites
* Based on FeatureStrategyPeakClusters. The biggest difference is SmallMoleculePeakCombiner.
*
*/
public class FeatureStrategySmallMolecule extends BaseFeatureStrategyModular
{
private static Logger _log = Logger.getLogger(FeatureStrategySmallMolecule.class);
public static final double DEFAULT_MAX_KL = 5;
public static final int DEFAULT_MIN_PEAKS = 1;
public static final int DEFAULT_MAX_MASS = 1000;
//todo: infer ppm error in some way
//This is the amount of PPM error allowed in each direction around each feature, when recalculating
//intensity based on accurate mass. Features for which no value can be found within tolerance are
//removed.
protected float intensityRecalcPPM = 2;
protected AccurateMassAdjuster accMassAdjuster;
public FeatureStrategySmallMolecule()
{
}
public FeatureSet.FeatureSelector getDefaultFeatureSelector()
{
defaultFeatureSelector = super.getDefaultFeatureSelector();
defaultFeatureSelector.setMinPeaks(DEFAULT_MIN_PEAKS);
defaultFeatureSelector.setMaxKL(DEFAULT_MAX_KL);
defaultFeatureSelector.setMaxMass(DEFAULT_MAX_MASS);
defaultFeatureSelector.setAccurateMzOnly(true);
return defaultFeatureSelector;
}
/**
* Plug in the peak combiner and peak extractor
* @param run
* @param startScan
* @param scanCount
* @param maxCharge
* @param mzRange
*/
public void init(MSRun run, int startScan,
int scanCount, int maxCharge,
FloatRange mzRange, boolean plotStatistics)
{
super.init(run, startScan, scanCount, maxCharge, mzRange, plotStatistics);
WaveletPeakExtractor waveletPeakExtractor = new WaveletPeakExtractor();
setPeakExtractor(waveletPeakExtractor);
SmallMoleculePeakCombiner peakCombiner = new SmallMoleculePeakCombiner();
peakCombiner.setKeepStatistics(plotStatistics);
peakCombiner.setMaxCharge(_maxCharge);
setPeakCombiner(peakCombiner);
accMassAdjuster = new AccurateMassAdjuster();
accMassAdjuster.setProfileMassMode(AccurateMassAdjuster.PROFILE_MASS_MODE_MAX);
//todo: try to come up with some justification for this number
accMassAdjuster.setResamplingSizeProportion(.8);
accMassAdjuster.setShouldAdjustComprisedMasses(true);
accMassAdjuster.setShouldRecalculateIntensities(true);
accMassAdjuster.setIntensityRecalcPPMError(intensityRecalcPPM);
//Can't control this here, at the moment
//todo: control this default in the FeatureStrategies
// accMassAdjuster.setScanWindowSize(3);
}
public void plotStatistics()
{
if (_keepStatistics)
((DefaultPeakCombiner) peakCombiner).plotStatistics();
}
public AccurateMassAdjuster getAccurateMassAdjuster()
{
return accMassAdjuster;
}
}