libopenms-dev 1.11.1-5 / usr / include / OpenMS / ANALYSIS / QUANTITATION / ItraqConstants.h

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// $Maintainer: Chris Bielow $
// $Authors: Chris Bielow $
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#ifndef OPENMS_ANALYSIS_QUANTITATION_ITRAQCONSTANTS_H
#define OPENMS_ANALYSIS_QUANTITATION_ITRAQCONSTANTS_H

#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/DATASTRUCTURES/Map.h>
#include <OpenMS/KERNEL/Peak2D.h>
#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/DATASTRUCTURES/StringList.h>
#include <OpenMS/DATASTRUCTURES/Matrix.h>

namespace OpenMS
{

  /**
    @brief Some constants used throughout iTRAQ classes.

    Constants for iTRAQ experiments and a ChannelInfo structure to store information about a single channel.
  */
  class OPENMS_DLLAPI ItraqConstants
  {

public:

    static const Int CHANNEL_COUNT[];
    enum ITRAQ_TYPES {FOURPLEX = 0, EIGHTPLEX, TMT_SIXPLEX, SIZE_OF_ITRAQ_TYPES};

    /// stores information on an iTRAQ channel
    struct ChannelInfo
    {
      String description;       // description given by experimentalist (e.g. lung tissue)
      Int name;       // 114-117 or 113 to 121
      Int id;           // 0-4 or 0-8
      Peak2D::CoordinateType center;       // expected centroid of peak in MZ
      bool active;       // channel actually added to the experiment?
    };

    /// maps iTRAQ channel (e.g. 117) to more information
    typedef Map<Int, ChannelInfo> ChannelMapType;

    /// (user defined?) isotope correction matrix in (-2, -1, +1, +2) row style
    typedef std::vector<Matrix<double> > IsotopeMatrices;

    /// channel names for 4plex( 114, 115, 116, 117)
    static const Int CHANNELS_FOURPLEX[4][1];
    /// channel names for 8plex( 113, 114, 115, 116, 117, 118, 119, 121)
    static const Int CHANNELS_EIGHTPLEX[8][1];
    /// channel names for 6plex TMT with CID fragmentation( 126, 127, 128, 129, 130, 131)
    static const Int CHANNELS_TMT_SIXPLEX[6][1];
    // channel names for 6plex TMT with ETD fragmentation( 114, 115, 116, 117, 118, 119)
    //static const Int CHANNELS_SIXPLEX_ETD[6][1];

    /// default isotope correction matrix (4 plex)
    static const double ISOTOPECORRECTIONS_FOURPLEX[4][4];
    /// default isotope correction matrix (8 plex)
    static const double ISOTOPECORRECTIONS_EIGHTPLEX[8][4];
    /// default isotope correction matrix (6 plex TMT)
    static const double ISOTOPECORRECTIONS_TMT_SIXPLEX[6][4];
    // default isotope correction matrix (6 plex TMT)
    //static const double ISOTOPECORRECTIONS_SIXPLEX_ETD[6][4];

    /**
      @brief convert isotope correction matrix to stringlist

      Each line is converted into a string of the format &lt;channel&gt;:&lt;-2Da&gt;/&lt;-1Da&gt;/&lt;+1Da&gt;/&lt;+2Da&gt; ; e.g. '114:0/0.3/4/0'
      Useful for creating parameters or debug output.

      @param itraq_type Which matrix to stringify. Should be of values from enum ITRAQ_TYPES
      @param isotope_corrections Vector of the two matrices (4plex, 8plex).
    */
    static StringList getIsotopeMatrixAsStringList(const int itraq_type, const IsotopeMatrices & isotope_corrections);

    /**
      @brief convert strings to isotope correction matrix rows

      Each string of format &lt;channel&gt;:&lt;-2Da&gt;/&lt;-1Da&gt;/&lt;+1Da&gt;/&lt;+2Da&gt; ; e.g. '114:0/0.3/4/0'
      is parsed and the corresponding channel(row) in the matrix is updated.
      Not all channels need to be present, missing channels will be left untouched.
      Useful to update the matrix with user isotope correction values.

      @param itraq_type Which matrix to stringify. Should be of values from enum ITRAQ_TYPES
      @param channels New channel isotope values as strings
      @param isotope_corrections Vector of the two matrices (4plex, 8plex).
    */
    static void updateIsotopeMatrixFromStringList(const int itraq_type, const StringList & channels, IsotopeMatrices & isotope_corrections);

    /**
      @brief information about an iTRAQ channel

      State, name and expected mz-position of iTRAQ channels are initialized.

      @param itraq_type Should be of values from enum ITRAQ_TYPES
      @param map Storage to initialize
    */
    static void initChannelMap(const int itraq_type, ChannelMapType & map);

    /**
      @brief activate & annotate channels

      State and description of iTRAQ channels are updated.
      Each input string must have the format &lt;channel&gt;:&lt;description&gt;, e.g. "114:myref","115:liver"

      @param active_channels StringList with channel and description
      @param map Storage to update
    */
    static void updateChannelMap(const StringList & active_channels, ChannelMapType & map);

    /**
      @brief translate isotope correction matrix in -2,-1,+1,+2 form into 114,115,116,117 format

      Translates e.g. ItraqConstants::ISOTOPECORRECTIONS_EIGHTPLEX matrix into a 8x8 matrix which
      maps how channel (row) distributes its tags onto other channels (columns).

      @param itraq_type Should be of values from enum ITRAQ_TYPES
      @param isotope_corrections isotope correction matrix in -2...+2 form
    */
    static Matrix<double> translateIsotopeMatrix(const int & itraq_type, const IsotopeMatrices & isotope_corrections);

  };   // !class

} // !namespace

#endif // OPENMS_ANALYSIS_QUANTITATION_ITRAQCONSTANTS_H