org.jcamp.spectrum.GCMSSpectrum Maven / Gradle / Ivy

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package org.jcamp.spectrum;

import org.jcamp.math.Array1D;
import org.jcamp.math.IArray1D;
import org.jcamp.units.CommonUnit;

/**
 * GC/MS spectra
 * GC/MS are usually represented as 1D TIC-chromatogram with a 1D MS-spectrum corresponding to
 * each chromatogram data point.
 * 
 * @author Thomas Weber
 */
public class GCMSSpectrum
  extends Chromatogram
  implements IMasterSpectrum {
  
  /** for serialization. */
  private static final long serialVersionUID = -7114727189019130125L;

  protected MassSpectrum[] massSpectra;
  
  /**
   * GCMSSpectrum
   * @param times IOrderedDataArray1D array of retention time values
   * @param ms MassSpectrum[] array of mass spectra at above retention times
   */
  public GCMSSpectrum(IOrderedDataArray1D times, MassSpectrum[] ms) {
    super(times, calcTICC(ms));
    this.massSpectra = ms;
    for (int i = 0; i < ms.length; i++) {
      ms[i].setMasterSpectrum(this);
    }
  }
  /**
   * GCMSSpectrum
   * @param times IOrderedDataArray1D array of retention time values
   * @param tic IDataArray1D array of total ion counts time values
   * @param ms MassSpectrum[] array of mass spectra at above retention times
   */
  public GCMSSpectrum(IOrderedDataArray1D times, IDataArray1D tic, MassSpectrum[] ms) {
    super(times, tic);
    this.massSpectra = ms;
    for (int i = 0; i < ms.length; i++) {
      ms[i].setMasterSpectrum(this);
    }
  }
  /**
   * recalulate TIC
   * @return IDataArray1D
   * @param ms com.labcontrol.spectrum.MassSpectrum[]
   */
  static IDataArray1D calcTICC(MassSpectrum[] ms) {
    int n = ms.length;
    double[] ticc = new double[n];
    for (int i = 0; i < n; i++) {
      ticc[i] = 0.0;
      MassSpectrum spectrum = ms[i];
      IArray1D intensities = spectrum.getYData();
      for (int j = 0; j < intensities.getLength(); j++) {
	ticc[i] += intensities.pointAt(j);
      }
    }
    return new ArrayData(new Array1D(ticc, false), CommonUnit.intensity);
  }
  /**
   * cloning of the spectrum.
   * @return java.lang.Object
   */
  @Override
  public Object clone() {
    int n = massSpectra.length;
    MassSpectrum[] ms = new MassSpectrum[n];
    for (int i = 0; i < n; i++) {
      ms[i] = (MassSpectrum) massSpectra[i].clone();
    }
    GCMSSpectrum spectrum = null;
    spectrum = (GCMSSpectrum) super.clone();
    spectrum.massSpectra = ms;
    return spectrum;
  }
  /**
   * gets spectrum ID
   * @return int
   */
  @Override
  public int getIdentifier() {
    return ISpectrumIdentifier.GCMS;
  }
  /**
   * getSlaveSpectrumFromIndex method comment.
   */
  public Spectrum1D getSlaveSpectrumFromXIndex(int ix) {
    return massSpectra[ix];
  }
  /**
   * getSlaveSpectrumFromPosition method comment.
   */
  public Spectrum1D getSlaveSpectrumFromXPosition(double x) {
    int index = getXData().indexAt(x);
    return massSpectra[index];
  }
  /**
   * getSlaveSpectrumFromIndex method comment.
   */
  public Spectrum1D getSlaveSpectrumFromYIndex(int iy) {
    return null;
  }
  /**
   * getSlaveSpectrumFromPosition method comment.
   */
  public Spectrum1D getSlaveSpectrumFromYPosition(double y) {
    return null;
  }
}