Package net.sf.mzmine.data

Examples of net.sf.mzmine.data.DataPoint


      for (CorrectedSpectrum spectrum : spectra) {
        // Canceled?
        if (isCanceled())
          return;

        DataPoint basePeak = spectrum.getBasePeak();

        if (basePeak != null && (int) basePeak.getMZ() == mass) {
          matches.add(spectrum);

          // Compute maximum base peak intensity of these FAME markers
          if (basePeak.getIntensity() > maxBasePeakIntensity)
            maxBasePeakIntensity = basePeak.getIntensity();

          // Find highest intensity FAME marker
          if (basePeak.getIntensity() > highestIntensity) {
            highestMatch = spectrum;
            highestIntensity = basePeak.getIntensity();
            highestLibraryMatch = i;
          }
        }
      }
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    // If we have passed the RT range and finished processing last peak
    if ((scanRT > rtRange.getMax()) && (currentPeakDataPoints == null))
      return;

    // Find top m/z peak in our range
    DataPoint basePeak = ScanUtils.findBasePeak(scan, mzRange);

    GapDataPoint currentDataPoint;
    if (basePeak != null) {
      currentDataPoint = new GapDataPoint(scan.getScanNumber(),
          basePeak.getMZ(), scanRT, basePeak.getIntensity());
    } else {
      currentDataPoint = new GapDataPoint(scan.getScanNumber(),
          mzRange.getAverage(), scanRT, 0);
    }
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    // If we have best peak candidate, construct a SimpleChromatographicPeak
    if (bestPeakDataPoints != null) {

      double area = 0, height = 0, mz = 0, rt = 0;
      int scanNumbers[] = new int[bestPeakDataPoints.size()];
      DataPoint finalDataPoint[] = new DataPoint[bestPeakDataPoints
          .size()];
      Range finalRTRange = null, finalMZRange = null, finalIntensityRange = null;
      int representativeScan = 0;

      // Process all datapoints
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      mergedDataPoints.add(dp);
    }
    for (DataPoint dp : nip2.getDataPoints()) {
      if (dp.getIntensity() * patternIntensity < noiseIntensity)
        continue;
      DataPoint negativeDP = new SimpleDataPoint(dp.getMZ(),
          dp.getIntensity() * -1);
      mergedDataPoints.add(negativeDP);
    }
    DataPoint mergedDPArray[] = mergedDataPoints.toArray(new DataPoint[0]);

    // Sort the merged data points by m/z
    Arrays.sort(mergedDPArray, new DataPointSorter(SortingProperty.MZ,
        SortingDirection.Ascending));

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    org.openscience.cdk.formula.IsotopePattern pattern = generator
        .getIsotopes(cdkFormula);

    int numOfIsotopes = pattern.getNumberOfIsotopes();

    DataPoint dataPoints[] = new DataPoint[numOfIsotopes];

    for (int i = 0; i < numOfIsotopes; i++) {
      IsotopeContainer isotope = pattern.getIsotope(i);

      // For each unit of charge, we have to add or remove a mass of a
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   * with maximum intensity normalized to given intensity
   */
  public static IsotopePattern normalizeIsotopePattern(
      IsotopePattern pattern, double normalizedValue) {

    DataPoint highestIsotope = pattern.getHighestIsotope();
    DataPoint dataPoints[] = pattern.getDataPoints();

    double maxIntensity = highestIsotope.getIntensity();

    DataPoint newDataPoints[] = new DataPoint[dataPoints.length];

    for (int i = 0; i < dataPoints.length; i++) {

      double mz = dataPoints[i].getMZ();
      double intensity = dataPoints[i].getIntensity() / maxIntensity
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   * average.
   */
  public static IsotopePattern mergeIsotopes(IsotopePattern pattern,
      double mzTolerance) {

    DataPoint dataPoints[] = pattern.getDataPoints().clone();

    for (int i = 0; i < dataPoints.length - 1; i++) {

      if (Math.abs(dataPoints[i].getMZ() - dataPoints[i + 1].getMZ()) < mzTolerance) {
        double newIntensity = dataPoints[i].getIntensity()
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    // find one datapoint with maximum intensity in each scan
    for (int i = 0; i < scanNumbers.length; i++) {

      double dataPointIntensity = 0;
      DataPoint dataPoint = peak.getDataPoint(scanNumbers[i]);

      if (dataPoint != null)
        dataPointIntensity = dataPoint.getIntensity();

      // get retention time (X value)
      double retentionTime = dataFile.getScan(scanNumbers[i])
          .getRetentionTime();
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        // make a data input stream
        DataInputStream peakStream = new DataInputStream(
            new ByteArrayInputStream(peakBytes));

        DataPoint completeDataPoints[] = new DataPoint[peaksCount];

        try {
          for (int i = 0; i < completeDataPoints.length; i++) {

            // Always respect this order pairOrder="m/z-int"
            double massOverCharge;
            double intensity;
            if ("64".equals(precision)) {
              massOverCharge = peakStream.readDouble();
              intensity = peakStream.readDouble();
            } else {
              massOverCharge = (double) peakStream.readFloat();
              intensity = (double) peakStream.readFloat();
            }

            // Copy m/z and intensity data
            completeDataPoints[i] = new SimpleDataPoint(
                massOverCharge, intensity);

          }
        } catch (IOException eof) {
          setStatus(TaskStatus.ERROR);
          errorMessage = "Corrupt mzXML file";
          throw new SAXException("Parsing Cancelled");
        }

        // Auto-detect whether this scan is centroided
        boolean centroided = ScanUtils.isCentroided(completeDataPoints);

        // Set the centroided tag
        buildingScan.setCentroided(centroided);

        // Remove zero data points
        DataPoint optimizedDataPoints[] = ScanUtils
            .removeZeroDataPoints(completeDataPoints, centroided);

        // Set the final data points to the scan
        buildingScan.setDataPoints(optimizedDataPoints);
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    MassList massList = previewScan.getMassList(massListName);
    if (massList == null)
      return;

    // Perform filtering
    DataPoint mzValues[] = massList.getDataPoints();
    DataPoint remainingMzValues[] = ShoulderPeaksFilter.filterMassValues(
        mzValues, parameters);

    Vector<DataPoint> removedPeaks = new Vector<DataPoint>();
    removedPeaks.addAll(Arrays.asList(mzValues));
    removedPeaks.removeAll(Arrays.asList(remainingMzValues));
    DataPoint removedMzValues[] = removedPeaks.toArray(new DataPoint[0]);

    // Add mass list data sets
    DataPointsDataSet removedPeaksDataSet = new DataPointsDataSet(
        "Removed peaks", removedMzValues);
    DataPointsDataSet remainingPeaksDataSet = new DataPointsDataSet(
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