MzDataHandler.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2012.
//
// This software is released under a three-clause BSD license:
//  * Redistributions of source code must retain the above copyright
//    notice, this list of conditions and the following disclaimer.
//  * Redistributions in binary form must reproduce the above copyright
//    notice, this list of conditions and the following disclaimer in the
//    documentation and/or other materials provided with the distribution.
//  * Neither the name of any author or any participating institution
//    may be used to endorse or promote products derived from this software
//    without specific prior written permission.
// For a full list of authors, refer to the file AUTHORS.
// --------------------------------------------------------------------------
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
// ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
// INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// --------------------------------------------------------------------------
// $Maintainer: Andreas Bertsch $
// $Authors: Marc Sturm $
// --------------------------------------------------------------------------

#ifndef OPENMS_FORMAT_HANDLERS_MZDATAHANDLER_H
#define OPENMS_FORMAT_HANDLERS_MZDATAHANDLER_H

#include <OpenMS/CONCEPT/Exception.h>
#include <OpenMS/CONCEPT/ProgressLogger.h>
#include <OpenMS/FORMAT/HANDLERS/XMLHandler.h>
#include <OpenMS/FORMAT/OPTIONS/PeakFileOptions.h>
#include <OpenMS/FORMAT/Base64.h>
#include <OpenMS/KERNEL/MSExperiment.h>

#include <sstream>

namespace OpenMS
{
  namespace Internal
  {
    template <typename MapType>
    class MzDataHandler :
      public XMLHandler
    {
public:

      MzDataHandler(MapType & exp, const String & filename, const String & version, ProgressLogger & logger) :
        XMLHandler(filename, version),
        exp_(&exp),
        cexp_(0),
        peak_count_(0),
        meta_id_descs_(),
        decoder_(),
        skip_spectrum_(false),
        logger_(logger)
      {
        init_();
      }

      MzDataHandler(const MapType & exp, const String & filename, const String & version, const ProgressLogger & logger) :
        XMLHandler(filename, version),
        exp_(0),
        cexp_(&exp),
        peak_count_(0),
        meta_id_descs_(),
        decoder_(),
        skip_spectrum_(false),
        logger_(logger)
      {
        init_();
      }

      virtual ~MzDataHandler()
      {
      }



      // Docu in base class
      virtual void endElement(const XMLCh * const /*uri*/, const XMLCh * const /*local_name*/, const XMLCh * const qname);

      // Docu in base class
      virtual void startElement(const XMLCh * const /*uri*/, const XMLCh * const /*local_name*/, const XMLCh * const qname, const xercesc::Attributes & attributes);

      // Docu in base class
      virtual void characters(const XMLCh * const chars, const XMLSize_t length);

      void writeTo(std::ostream & os);

      void setOptions(const PeakFileOptions & options)
      {
        options_ = options;
      }

private:
      void init_()
      {
        cv_terms_.resize(19);
        // SampleState
        String(";Solid;Liquid;Gas;Solution;Emulsion;Suspension").split(';', cv_terms_[0]);
        // IonizationMode
        String(";PositiveIonMode;NegativeIonMode").split(';', cv_terms_[1]);
        // ResolutionMethod
        String(";FWHM;TenPercentValley;Baseline").split(';', cv_terms_[2]);
        // ResolutionType
        String(";Constant;Proportional").split(';', cv_terms_[3]);
        // ScanFunction
        // is no longer used cv_terms_[4] is empty now
        // ScanDirection
        String(";Up;Down").split(';', cv_terms_[5]);
        // ScanLaw
        String(";Exponential;Linear;Quadratic").split(';', cv_terms_[6]);
        // PeakProcessing
        String(";CentroidMassSpectrum;ContinuumMassSpectrum").split(';', cv_terms_[7]);
        // ReflectronState
        String(";On;Off;None").split(';', cv_terms_[8]);
        // AcquisitionMode
        String(";PulseCounting;ADC;TDC;TransientRecorder").split(';', cv_terms_[9]);
        // IonizationType
        String(";ESI;EI;CI;FAB;TSP;LD;FD;FI;PD;SI;TI;API;ISI;CID;CAD;HN;APCI;APPI;ICP").split(';', cv_terms_[10]);
        // InletType
        String(";Direct;Batch;Chromatography;ParticleBeam;MembraneSeparator;OpenSplit;JetSeparator;Septum;Reservoir;MovingBelt;MovingWire;FlowInjectionAnalysis;ElectrosprayInlet;ThermosprayInlet;Infusion;ContinuousFlowFastAtomBombardment;InductivelyCoupledPlasma").split(';', cv_terms_[11]);
        // TandemScanningMethod
        // is no longer used cv_terms_[12] is empty now
        // DetectorType
        String(";EM;Photomultiplier;FocalPlaneArray;FaradayCup;ConversionDynodeElectronMultiplier;ConversionDynodePhotomultiplier;Multi-Collector;ChannelElectronMultiplier").split(';', cv_terms_[13]);
        // AnalyzerType
        String(";Quadrupole;PaulIonTrap;RadialEjectionLinearIonTrap;AxialEjectionLinearIonTrap;TOF;Sector;FourierTransform;IonStorage").split(';', cv_terms_[14]);
        // EnergyUnits
        // is no longer used cv_terms_[15] is empty now
        // ScanMode
        // is no longer used cv_terms_[16] is empty now
        // Polarity
        // is no longer used cv_terms_[17] is empty now
        // ActivationMethod
        String("CID;PSD;PD;SID").split(';', cv_terms_[18]);
      }

protected:

      typedef typename MapType::PeakType PeakType;
      typedef MSSpectrum<PeakType> SpectrumType;

      MapType * exp_;
      const MapType * cexp_;

      PeakFileOptions options_;


      UInt peak_count_;
      SpectrumType spec_;
      std::vector<std::pair<String, MetaInfoDescription> > meta_id_descs_;
      std::vector<String> data_to_decode_;
      std::vector<Real> data_to_encode_;
      std::vector<std::vector<Real> > decoded_list_;
      std::vector<std::vector<DoubleReal> > decoded_double_list_;
      std::vector<String> precisions_;
      std::vector<String> endians_;

      Base64 decoder_;

      bool skip_spectrum_;

      const ProgressLogger & logger_;

      void fillData_();



      inline void writeCVS_(std::ostream & os, DoubleReal value, const String & acc, const String & name, UInt indent = 4) const
      {
        if (value != 0.0)
        {
          os << String(indent, '\t') << "<cvParam cvLabel=\"psi\" accession=\"PSI:" << acc << "\" name=\"" << name << "\" value=\"" << value << "\"/>\n";
        }
      }

      inline void writeCVS_(std::ostream & os, const String & value, const String & acc, const String & name, UInt indent = 4) const
      {
        if (value != "")
        {
          os << String(indent, '\t') << "<cvParam cvLabel=\"psi\" accession=\"PSI:" << acc << "\" name=\"" << name << "\" value=\"" << value << "\"/>\n";
        }
      }

      inline void writeCVS_(std::ostream & os, UInt value, UInt map, const String & acc, const String & name, UInt indent = 4)
      {
        //abort when receiving a wrong map index
        if (map >= cv_terms_.size())
        {
          warning(STORE, String("Cannot find map '") + map + "' needed to write CV term '" + name + "' with accession '" + acc + "'.");
          return;
        }
        //abort when receiving a wrong term index
        if (value >= cv_terms_[map].size())
        {
          warning(STORE, String("Cannot find value '") + value + "' needed to write CV term '" + name + "' with accession '" + acc + "'.");
          return;
        }
        writeCVS_(os, cv_terms_[map][value], acc, name, indent);
      }

      inline void writeUserParam_(std::ostream & os, const MetaInfoInterface & meta, UInt indent = 4)
      {
        std::vector<String> keys;
        meta.getKeys(keys);
        for (std::vector<String>::const_iterator it = keys.begin(); it != keys.end(); ++it)
        {
          if ((*it)[0] != '#')             // internally used meta info start with '#'
          {
            os << String(indent, '\t') << "<userParam name=\"" << *it << "\" value=\"" << meta.getMetaValue(*it) << "\"/>\n";
          }
        }
      }

      void cvParam_(const String & name, const String & value);

      inline void writeBinary_(std::ostream & os, Size size, const String & tag, const String & name = "", SignedSize id = -1)
      {
        os << "\t\t\t<" << tag;
        if (tag == "supDataArrayBinary" || tag == "supDataArray")
        {
          os << " id=\"" << id << "\"";
        }
        os << ">\n";
        if (tag == "supDataArrayBinary" || tag == "supDataArray")
        {
          os << "\t\t\t\t<arrayName>" << name << "</arrayName>\n";
        }

        String str;
        decoder_.encode(data_to_encode_, Base64::BYTEORDER_LITTLEENDIAN, str);
        data_to_encode_.clear();
        os << "\t\t\t\t<data precision=\"32\" endian=\"little\" length=\""
           << size << "\">"
           << str
           << "</data>\n\t\t\t</" << tag << ">\n";
      }

      //Data processing auxilary variable
      DataProcessing data_processing_;

    };

    //--------------------------------------------------------------------------------

    template <typename MapType>
    void MzDataHandler<MapType>::characters(const XMLCh * const chars, const XMLSize_t /*length*/)
    {
      // skip current spectrum
      if (skip_spectrum_)
        return;

      char * transcoded_chars = sm_.convert(chars);

      //current tag
      const String & current_tag = open_tags_.back();

      //determine the parent tag
      String parent_tag;
      if (open_tags_.size() > 1)
        parent_tag = *(open_tags_.end() - 2);


      if (current_tag == "sampleName")
      {
        exp_->getSample().setName(sm_.convert(chars));
      }
      else if (current_tag == "instrumentName")
      {
        exp_->getInstrument().setName(sm_.convert(chars));
      }
      else if (current_tag == "version")
      {
        data_processing_.getSoftware().setVersion(sm_.convert(chars));
      }
      else if (current_tag == "institution")
      {
        exp_->getContacts().back().setInstitution(sm_.convert(chars));
      }
      else if (current_tag == "contactInfo")
      {
        exp_->getContacts().back().setContactInfo(sm_.convert(chars));
      }
      else if (current_tag == "name" && parent_tag == "contact")
      {
        exp_->getContacts().back().setName(sm_.convert(chars));
      }
      else if (current_tag == "name" && parent_tag == "software")
      {
        data_processing_.getSoftware().setName(sm_.convert(chars));
      }
      else if (current_tag == "comments" && parent_tag == "software")
      {
        data_processing_.getSoftware().setMetaValue("comment", String(sm_.convert(chars)));
      }
      else if (current_tag == "comments" && parent_tag == "spectrumDesc")
      {
        spec_.setComment(transcoded_chars);
      }
      else if (current_tag == "data")
      {
        //chars may be split to several chunks => concatenate them
        data_to_decode_.back() += transcoded_chars;
      }
      else if (current_tag == "arrayName" && parent_tag == "supDataArrayBinary")
      {
        spec_.getFloatDataArrays().back().setName(transcoded_chars);
      }
      else if (current_tag == "nameOfFile" && parent_tag == "sourceFile")
      {
        exp_->getSourceFiles().back().setNameOfFile(sm_.convert(chars));
      }
      else if (current_tag == "nameOfFile" && parent_tag == "supSourceFile")
      {
        //ignored
      }
      else if (current_tag == "pathToFile" && parent_tag == "sourceFile")
      {
        exp_->getSourceFiles().back().setPathToFile(sm_.convert(chars));
      }
      else if (current_tag == "pathToFile" && parent_tag == "supSourceFile")
      {
        //ignored
      }
      else if (current_tag == "fileType" && parent_tag == "sourceFile")
      {
        exp_->getSourceFiles().back().setFileType(sm_.convert(chars));
      }
      else if (current_tag == "fileType" && parent_tag == "supSourceFile")
      {
        //ignored
      }
      else
      {
        String trimmed_transcoded_chars = transcoded_chars;
        trimmed_transcoded_chars.trim();
        if (trimmed_transcoded_chars != "")
        {
          warning(LOAD, String("Unhandled character content in tag '") + current_tag + "': " + trimmed_transcoded_chars);
        }
      }
    }

    template <typename MapType>
    void MzDataHandler<MapType>::startElement(const XMLCh * const /*uri*/, const XMLCh * const /*local_name*/, const XMLCh * const qname, const xercesc::Attributes & attributes)
    {
      static const XMLCh * s_name = xercesc::XMLString::transcode("name");
      static const XMLCh * s_accession = xercesc::XMLString::transcode("accession");
      static const XMLCh * s_value = xercesc::XMLString::transcode("value");
      static const XMLCh * s_id = xercesc::XMLString::transcode("id");
      static const XMLCh * s_count = xercesc::XMLString::transcode("count");
      static const XMLCh * s_spectrumtype = xercesc::XMLString::transcode("spectrumType");
      static const XMLCh * s_methodofcombination = xercesc::XMLString::transcode("methodOfCombination");
      static const XMLCh * s_acqnumber = xercesc::XMLString::transcode("acqNumber");
      static const XMLCh * s_mslevel = xercesc::XMLString::transcode("msLevel");
      static const XMLCh * s_mzrangestart = xercesc::XMLString::transcode("mzRangeStart");
      static const XMLCh * s_mzrangestop = xercesc::XMLString::transcode("mzRangeStop");
      static const XMLCh * s_supdataarrayref = xercesc::XMLString::transcode("supDataArrayRef");
      static const XMLCh * s_precision = xercesc::XMLString::transcode("precision");
      static const XMLCh * s_endian = xercesc::XMLString::transcode("endian");
      static const XMLCh * s_length = xercesc::XMLString::transcode("length");
      static const XMLCh * s_comment = xercesc::XMLString::transcode("comment");
      static const XMLCh * s_accessionnumber = xercesc::XMLString::transcode("accessionNumber");

      String tag = sm_.convert(qname);
      open_tags_.push_back(tag);
      //std::cout << "Start: '" << tag << "'" << std::endl;

      //determine the parent tag
      String parent_tag;
      if (open_tags_.size() > 1)
        parent_tag = *(open_tags_.end() - 2);

      //do nothing until a new spectrum is reached
      if (tag != "spectrum" && skip_spectrum_)
        return;


      // Do something depending on the tag
      if (tag == "sourceFile")
      {
        exp_->getSourceFiles().push_back(SourceFile());
      }
      if (tag == "contact")
      {
        exp_->getContacts().resize(exp_->getContacts().size() + 1);
      }
      else if (tag == "source")
      {
        exp_->getInstrument().getIonSources().resize(1);
      }
      else if (tag == "detector")
      {
        exp_->getInstrument().getIonDetectors().resize(1);
      }
      else if (tag == "analyzer")
      {
        exp_->getInstrument().getMassAnalyzers().resize(exp_->getInstrument().getMassAnalyzers().size() + 1);
      }
      else if (tag == "software")
      {
        data_processing_ = DataProcessing();
        if (attributes.getIndex(sm_.convert("completionTime")) != -1)
        {
          data_processing_.setCompletionTime(asDateTime_(sm_.convert(attributes.getValue(sm_.convert("completionTime")))));
        }
      }
      else if (tag == "precursor")
      {
        spec_.getPrecursors().push_back(Precursor());
      }
      else if (tag == "cvParam")
      {
        String accession = attributeAsString_(attributes, s_accession);
        String value = "";
        optionalAttributeAsString_(value, attributes, s_value);
        cvParam_(accession, value);
      }
      else if (tag == "supDataDesc")
      {
        String comment;
        if (optionalAttributeAsString_(comment, attributes, s_comment))
        {
          meta_id_descs_.back().second.setMetaValue("comment", comment);
        }
      }
      else if (tag == "userParam")
      {
        String name = attributeAsString_(attributes, s_name);
        String value = "";
        optionalAttributeAsString_(value, attributes, s_value);

        if (parent_tag == "spectrumInstrument")
        {
          spec_.getInstrumentSettings().setMetaValue(name, value);
        }
        else if (parent_tag == "acquisition")
        {
          spec_.getAcquisitionInfo().back().setMetaValue(name, value);
        }
        else if (parent_tag == "ionSelection")
        {
          spec_.getPrecursors().back().setMetaValue(name, value);
        }
        else if (parent_tag == "activation")
        {
          spec_.getPrecursors().back().setMetaValue(name, value);
        }
        else if (parent_tag == "supDataDesc")
        {
          meta_id_descs_.back().second.setMetaValue(name, value);
        }
        else if (parent_tag == "detector")
        {
          exp_->getInstrument().getIonDetectors().back().setMetaValue(name, value);
        }
        else if (parent_tag == "source")
        {
          exp_->getInstrument().getIonSources().back().setMetaValue(name, value);
        }
        else if (parent_tag == "sampleDescription")
        {
          exp_->getSample().setMetaValue(name, value);
        }
        else if (parent_tag == "analyzer")
        {
          exp_->getInstrument().getMassAnalyzers().back().setMetaValue(name, value);
        }
        else if (parent_tag == "additional")
        {
          exp_->getInstrument().setMetaValue(name, value);
        }
        else if (parent_tag == "processingMethod")
        {
          data_processing_.setMetaValue(name, value);
        }
        else
        {
          warning(LOAD, "Invalid userParam: name=\"" + name + ", value=\"" + value + "\"");
        }
      }
      else if (tag == "supDataArrayBinary")
      {

        //create FloatDataArray
        typename MapType::SpectrumType::FloatDataArray mda;
        //Assign the right MetaInfoDescription ("supDesc" tag)
        String id = attributeAsString_(attributes, s_id);
        for (Size i = 0; i < meta_id_descs_.size(); ++i)
        {
          if (meta_id_descs_[i].first == id)
          {
            mda.MetaInfoDescription::operator=(meta_id_descs_[i].second);
            break;
          }
        }
        //append FloatDataArray
        spec_.getFloatDataArrays().push_back(mda);
      }
      else if (tag == "spectrum")
      {
        spec_ = SpectrumType();
        spec_.setNativeID(String("spectrum=") + attributeAsString_(attributes, s_id));
        spec_.getDataProcessing().push_back(data_processing_);
      }
      else if (tag == "spectrumList")
      {
        if (options_.getMetadataOnly())
          throw EndParsingSoftly(__FILE__, __LINE__, __PRETTY_FUNCTION__);
        //std::cout << Date::now() << " Reserving space for spectra" << std::endl;
        UInt count = attributeAsInt_(attributes, s_count);
        exp_->reserve(count);
        logger_.startProgress(0, count, "loading mzData file");
        //std::cout << Date::now() << " done" << std::endl;
      }
      else if (tag == "mzData")
      {
        //handle file id
        exp_->setIdentifier(attributeAsString_(attributes, s_accessionnumber));
      }
      else if (tag == "acqSpecification")
      {
        String tmp_type = attributeAsString_(attributes, s_spectrumtype);
        if (tmp_type == "discrete")
        {
          spec_.setType(SpectrumSettings::PEAKS);
        }
        else if (tmp_type == "continuous")
        {
          spec_.setType(SpectrumSettings::RAWDATA);
        }
        else
        {
          spec_.setType(SpectrumSettings::UNKNOWN);
          warning(LOAD, String("Invalid spectrum type '") + tmp_type + "'.");
        }

        spec_.getAcquisitionInfo().setMethodOfCombination(attributeAsString_(attributes, s_methodofcombination));
      }
      else if (tag == "acquisition")
      {
        spec_.getAcquisitionInfo().insert(spec_.getAcquisitionInfo().end(), Acquisition());
        spec_.getAcquisitionInfo().back().setIdentifier(attributeAsString_(attributes, s_acqnumber));
      }
      else if (tag == "spectrumInstrument" || tag == "acqInstrument")
      {
        spec_.setMSLevel(attributeAsInt_(attributes, s_mslevel));
        ScanWindow window;
        optionalAttributeAsDouble_(window.begin, attributes, s_mzrangestart);
        optionalAttributeAsDouble_(window.end, attributes, s_mzrangestop);
        if (window.begin != 0.0 || window.end != 0.0)
        {
          spec_.getInstrumentSettings().getScanWindows().push_back(window);
        }

        if (options_.hasMSLevels() && !options_.containsMSLevel(spec_.getMSLevel()))
        {
          skip_spectrum_ = true;
        }
      }
      else if (tag == "supDesc")
      {
        meta_id_descs_.push_back(std::make_pair(attributeAsString_(attributes, s_supdataarrayref), MetaInfoDescription()));
      }
      else if (tag == "data")
      {
        // store precision for later
        precisions_.push_back(attributeAsString_(attributes, s_precision));
        endians_.push_back(attributeAsString_(attributes, s_endian));

        //reserve enough space in spectrum
        if (parent_tag == "mzArrayBinary")
        {
          peak_count_ = attributeAsInt_(attributes, s_length);
          spec_.reserve(peak_count_);
        }
      }
      else if (tag == "mzArrayBinary")
      {
        data_to_decode_.resize(data_to_decode_.size() + 1);
      }
      else if (tag == "intenArrayBinary")
      {
        data_to_decode_.resize(data_to_decode_.size() + 1);
      }
      else if (tag == "arrayName" && parent_tag == "supDataArrayBinary")
      {
        // Note: name is set in closing tag as it is CDATA
        data_to_decode_.resize(data_to_decode_.size() + 1);
      }
      //std::cout << "end startelement" << std::endl;
    }

    template <typename MapType>
    void MzDataHandler<MapType>::endElement(const XMLCh * const /*uri*/, const XMLCh * const /*local_name*/, const XMLCh * const qname)
    {
      static UInt scan_count = 0;

      static const XMLCh * s_spectrum = xercesc::XMLString::transcode("spectrum");
      static const XMLCh * s_mzdata = xercesc::XMLString::transcode("mzData");

      open_tags_.pop_back();
      //std::cout << "End: '" << sm_.convert(qname) << "'" << std::endl;

      if (equal_(qname, s_spectrum))
      {
        if (!skip_spectrum_)
        {
          fillData_();
          exp_->push_back(spec_);
        }
        skip_spectrum_ = false;
        logger_.setProgress(++scan_count);
        decoded_list_.clear();
        decoded_double_list_.clear();
        data_to_decode_.clear();
        precisions_.clear();
        endians_.clear();
        meta_id_descs_.clear();
      }
      else if (equal_(qname, s_mzdata))
      {
        logger_.endProgress();
        scan_count = 0;
      }

      sm_.clear();
    }

    template <typename MapType>
    void MzDataHandler<MapType>::fillData_()
    {
      std::vector<Real> decoded;
      std::vector<DoubleReal> decoded_double;

      // data_to_decode is an encoded spectrum, represented as
      // vector of base64-encoded strings:
      // Each string represents one property (e.g. mzData) and decodes
      // to a vector of property values - one value for every peak in the spectrum.
      for (Size i = 0; i < data_to_decode_.size(); ++i)
      {
        //remove whitespaces from binary data
        //this should not be necessary, but linebreaks inside the base64 data are unfortunately no exception
        data_to_decode_[i].removeWhitespaces();

        if (precisions_[i] == "64")         // precision 64 Bit
        {
          if (endians_[i] == "big")
          {
            //std::cout << "nr. " << i << ": decoding as high-precision big endian" << std::endl;
            decoder_.decode(data_to_decode_[i], Base64::BYTEORDER_BIGENDIAN, decoded_double);
          }
          else
          {
            //std::cout << "nr. " << i << ": decoding as high-precision little endian" << std::endl;
            decoder_.decode(data_to_decode_[i], Base64::BYTEORDER_LITTLEENDIAN, decoded_double);
          }
          // push_back the decoded double data - and an empty one into
          // the dingle-precision vector, so that we don't mess up the index
          //std::cout << "list size: " << decoded_double.size() << std::endl;
          decoded_double_list_.push_back(decoded_double);
          decoded_list_.push_back(std::vector<float>());
        }
        else                                                // precision 32 Bit
        {
          if (endians_[i] == "big")
          {
            //std::cout << "nr. " << i << ": decoding as low-precision big endian" << std::endl;
            decoder_.decode(data_to_decode_[i], Base64::BYTEORDER_BIGENDIAN, decoded);
          }
          else
          {
            //std::cout << "nr. " << i << ": decoding as low-precision little endian" << std::endl;
            decoder_.decode(data_to_decode_[i], Base64::BYTEORDER_LITTLEENDIAN, decoded);
          }
          //std::cout << "list size: " << decoded.size() << std::endl;
          decoded_list_.push_back(decoded);
          decoded_double_list_.push_back(std::vector<double>());
        }
      }

      // this works only if MapType::PeakType is a Peak1D or derived from it
      {
        //store what precision is used for intensity and m/z
        bool mz_precision_64 = true;
        if (precisions_[0] == "32")
        {
          mz_precision_64 = false;
        }
        bool int_precision_64 = true;
        if (precisions_[1] == "32")
        {
          int_precision_64 = false;
        }

        //reserve space for meta data arrays (peak count)
        for (Size i = 0; i < spec_.getFloatDataArrays().size(); ++i)
        {
          spec_.getFloatDataArrays()[i].reserve(peak_count_);
        }

        //push_back the peaks into the container
        for (Size n = 0; n < peak_count_; ++n)
        {
          DoubleReal mz = mz_precision_64 ? decoded_double_list_[0][n] : decoded_list_[0][n];
          DoubleReal intensity = int_precision_64 ? decoded_double_list_[1][n] : decoded_list_[1][n];
          if ((!options_.hasMZRange() || options_.getMZRange().encloses(DPosition<1>(mz)))
             && (!options_.hasIntensityRange() || options_.getIntensityRange().encloses(DPosition<1>(intensity))))
          {
            PeakType tmp;
            tmp.setIntensity(intensity);
            tmp.setMZ(mz);
            spec_.push_back(tmp);
            //load data from meta data arrays
            for (Size i = 0; i < spec_.getFloatDataArrays().size(); ++i)
            {
              spec_.getFloatDataArrays()[i].push_back(precisions_[2 + i] == "64" ? decoded_double_list_[2 + i][n] : decoded_list_[2 + i][n]);
            }
          }
        }
      }
    }

    template <typename MapType>
    void MzDataHandler<MapType>::writeTo(std::ostream & os)
    {
      logger_.startProgress(0, cexp_->size(), "storing mzData file");

      os << "<?xml version=\"1.0\" encoding=\"ISO-8859-1\"?>\n"
         << "<mzData version=\"1.05\" accessionNumber=\"" << cexp_->getIdentifier() << "\" xmlns:xsi=\"http://www.w3.org/2001/XMLSchema-instance\" xsi:noNamespaceSchemaLocation=\"http://psidev.sourceforge.net/ms/xml/mzdata/mzdata.xsd\">\n";

      //---------------------------------------------------------------------------------------------------
      //DESCRIPTION
      const Sample & sm = cexp_->getSample();
      os << "\t<description>\n"
         << "\t\t<admin>\n"
         << "\t\t\t<sampleName>"
         << sm.getName()
         << "</sampleName>\n";

      if (sm.getNumber() != "" || sm.getState() || sm.getMass() || sm.getVolume() || sm.getConcentration()  || !sm.isMetaEmpty())
      {
        os << "\t\t\t<sampleDescription>\n";
        writeCVS_(os, sm.getNumber(), "1000001", "SampleNumber");
        writeCVS_(os, sm.getState(), 0, "1000003", "SampleState");
        writeCVS_(os, sm.getMass(), "1000004", "SampleMass");
        writeCVS_(os, sm.getVolume(), "1000005", "SampleVolume");
        writeCVS_(os, sm.getConcentration(), "1000006", "SampleConcentration");
        writeUserParam_(os, cexp_->getSample());
        os << "\t\t\t</sampleDescription>\n";
      }

      if (cexp_->getSourceFiles().size() >= 1)
      {
        os << "\t\t\t<sourceFile>\n"
           << "\t\t\t\t<nameOfFile>" << cexp_->getSourceFiles()[0].getNameOfFile() << "</nameOfFile>\n"
           << "\t\t\t\t<pathToFile>" << cexp_->getSourceFiles()[0].getPathToFile() << "</pathToFile>\n";
        if (cexp_->getSourceFiles()[0].getFileType() != "")
          os << "\t\t\t\t<fileType>" << cexp_->getSourceFiles()[0].getFileType() << "</fileType>\n";
        os << "\t\t\t</sourceFile>\n";
      }
      if (cexp_->getSourceFiles().size() > 1)
      {
        warning(STORE, "The MzData format can store only one source file. Only the first one is stored!");
      }

      for (Size i = 0; i < cexp_->getContacts().size(); ++i)
      {
        os << "\t\t\t<contact>\n"
           << "\t\t\t\t<name>" << cexp_->getContacts()[i].getFirstName() << " " << cexp_->getContacts()[i].getLastName() << "</name>\n"
           << "\t\t\t\t<institution>" << cexp_->getContacts()[i].getInstitution() << "</institution>\n";
        if (cexp_->getContacts()[i].getContactInfo() != "")
          os << "\t\t\t\t<contactInfo>" << cexp_->getContacts()[i].getContactInfo() << "</contactInfo>\n";
        os << "\t\t\t</contact>\n";
      }
      //no contacts given => add empty entry as there must be a contact entry
      if (cexp_->getContacts().empty())
      {
        os << "\t\t\t<contact>\n"
           << "\t\t\t\t<name></name>\n"
           << "\t\t\t\t<institution></institution>\n";
        os << "\t\t\t</contact>\n";
      }

      os << "\t\t</admin>\n";
      const Instrument & inst = cexp_->getInstrument();
      os << "\t\t<instrument>\n"
         << "\t\t\t<instrumentName>" << inst.getName() << "</instrumentName>\n"
         << "\t\t\t<source>\n";
      if (inst.getIonSources().size() >= 1)
      {
        writeCVS_(os, inst.getIonSources()[0].getInletType(), 11, "1000007", "InletType");
        writeCVS_(os, inst.getIonSources()[0].getIonizationMethod(), 10, "1000008", "IonizationType");
        writeCVS_(os, inst.getIonSources()[0].getPolarity(), 1, "1000009", "IonizationMode");
        writeUserParam_(os, inst.getIonSources()[0]);
      }
      if (inst.getIonSources().size() > 1)
      {
        warning(STORE, "The MzData format can store only one ion source. Only the first one is stored!");
      }
      os << "\t\t\t</source>\n";

      //no analyzer given => add empty entry as there must be one entry
      if (inst.getMassAnalyzers().empty())
      {
        os << "\t\t\t<analyzerList count=\"1\">\n"
           << "\t\t\t\t<analyzer>\n"
           << "\t\t\t\t</analyzer>\n";
      }
      else
      {
        os << "\t\t\t<analyzerList count=\"" << inst.getMassAnalyzers().size() << "\">\n";
        for (Size i = 0; i < inst.getMassAnalyzers().size(); ++i)
        {
          os << "\t\t\t\t<analyzer>\n";
          const MassAnalyzer & ana = inst.getMassAnalyzers()[i];
          writeCVS_(os, ana.getType(), 14, "1000010", "AnalyzerType", 5);
          writeCVS_(os, ana.getResolution(), "1000011", "MassResolution", 5);
          writeCVS_(os, ana.getResolutionMethod(), 2, "1000012", "ResolutionMethod", 5);
          writeCVS_(os, ana.getResolutionType(), 3, "1000013", "ResolutionType", 5);
          writeCVS_(os, ana.getAccuracy(), "1000014", "Accuracy", 5);
          writeCVS_(os, ana.getScanRate(), "1000015", "ScanRate", 5);
          writeCVS_(os, ana.getScanTime(), "1000016", "ScanTime", 5);
          writeCVS_(os, ana.getScanDirection(), 5, "1000018", "ScanDirection", 5);
          writeCVS_(os, ana.getScanLaw(), 6, "1000019", "ScanLaw", 5);
          writeCVS_(os, ana.getReflectronState(), 8, "1000021", "ReflectronState", 5);
          writeCVS_(os, ana.getTOFTotalPathLength(), "1000022", "TOFTotalPathLength", 5);
          writeCVS_(os, ana.getIsolationWidth(), "1000023", "IsolationWidth", 5);
          writeCVS_(os, ana.getFinalMSExponent(), "1000024", "FinalMSExponent", 5);
          writeCVS_(os, ana.getMagneticFieldStrength(), "1000025", "MagneticFieldStrength", 5);
          writeUserParam_(os, ana, 5);
          os << "\t\t\t\t</analyzer>\n";
        }
      }
      os << "\t\t\t</analyzerList>\n";

      os << "\t\t\t<detector>\n";
      if (inst.getIonDetectors().size() >= 1)
      {
        writeCVS_(os, inst.getIonDetectors()[0].getType(), 13, "1000026", "DetectorType");
        writeCVS_(os, inst.getIonDetectors()[0].getAcquisitionMode(), 9, "1000027", "DetectorAcquisitionMode");
        writeCVS_(os, inst.getIonDetectors()[0].getResolution(), "1000028", "DetectorResolution");
        writeCVS_(os, inst.getIonDetectors()[0].getADCSamplingFrequency(), "1000029", "SamplingFrequency");
        writeUserParam_(os, inst.getIonDetectors()[0]);
      }
      if (inst.getIonDetectors().size() > 1)
      {
        warning(STORE, "The MzData format can store only one ion detector. Only the first one is stored!");
      }
      os << "\t\t\t</detector>\n";
      if (inst.getVendor() != "" || inst.getModel() != "" || inst.getCustomizations() != "")
      {
        os << "\t\t\t<additional>\n";
        writeCVS_(os, inst.getVendor(), "1000030", "Vendor");
        writeCVS_(os, inst.getModel(), "1000031", "Model");
        writeCVS_(os, inst.getCustomizations(), "1000032", "Customization");
        writeUserParam_(os, inst);
        os << "\t\t\t</additional>\n";
      }
      os << "\t\t</instrument>\n";

      //the data processing information of the first spectrum is used for the whole file
      if (cexp_->size() == 0 || (*cexp_)[0].getDataProcessing().empty())
      {
        os << "\t\t<dataProcessing>\n"
           << "\t\t\t<software>\n"
           << "\t\t\t\t<name></name>\n"
           << "\t\t\t\t<version></version>\n"
           << "\t\t\t</software>\n"
           << "\t\t</dataProcessing>\n";
      }
      else
      {
        const DataProcessing & data_processing = (*cexp_)[0].getDataProcessing()[0];
        os << "\t\t<dataProcessing>\n"
           << "\t\t\t<software";
        if (data_processing.getCompletionTime() != DateTime())
        {
          os << " completionTime=\"" << data_processing.getCompletionTime().get().substitute(' ', 'T') << "\"";
        }
        os << ">\n"
           << "\t\t\t\t<name>" << data_processing.getSoftware().getName() << "</name>\n"
           << "\t\t\t\t<version>" << data_processing.getSoftware().getVersion() << "</version>\n";
        os << "\t\t\t</software>\n"
           << "\t\t\t<processingMethod>\n";
        if (data_processing.getProcessingActions().count(DataProcessing::DEISOTOPING) == 1)
        {
          os << "\t\t\t\t<cvParam cvLabel=\"psi\" name=\"Deisotoping\" accession=\"PSI:1000033\" />\n";
        }
        if (data_processing.getProcessingActions().count(DataProcessing::CHARGE_DECONVOLUTION) == 1)
        {
          os << "\t\t\t\t<cvParam cvLabel=\"psi\" name=\"ChargeDeconvolution\" accession=\"PSI:1000034\" />\n";
        }
        if (data_processing.getProcessingActions().count(DataProcessing::PEAK_PICKING) == 1)
        {
          os << "\t\t\t\t<cvParam cvLabel=\"psi\" name=\"Centroid Mass Spectrum\" accession=\"PSI:1000127\"/>\n";
        }
        writeUserParam_(os, data_processing);
        os << "\t\t\t</processingMethod>\n"
           << "\t\t</dataProcessing>\n";
      }
      os << "\t</description>\n";

      //---------------------------------------------------------------------------------------------------
      //ACTUAL DATA
      if (cexp_->size() != 0)
      {
        //check if the nativeID of all spectra are numbers or numbers prefixed with 'spectrum='
        //If not we need to renumber all spectra.
        bool all_numbers = true;
        bool all_empty = true;
        bool all_prefixed_numbers = true;
        for (Size s = 0; s < cexp_->size(); s++)
        {
          String native_id = (*cexp_)[s].getNativeID();
          if (!native_id.hasPrefix("spectrum="))
          {
            all_prefixed_numbers = false;
          }
          else
          {
            native_id = native_id.substr(9);
          }
          try
          {
            native_id.toInt();
          }
          catch (Exception::ConversionError &)
          {
            all_numbers = false;
            all_prefixed_numbers = false;
            if (native_id != "")
            {
              all_empty = false;
            }
          }
        }
        //If we need to renumber and the nativeIDs were not empty, warn the user
        if (!all_numbers && !all_empty)
        {
          warning(STORE, "Not all spectrum native IDs are numbers or correctly prefixed with 'spectrum='. The spectra are renumbered and the native IDs are lost!");
        }
        //Map to store the last spectrum ID for each MS level (needed to find precursor spectra)
        Map<Int, Size> level_id;

        os << "\t<spectrumList count=\"" << cexp_->size() << "\">\n";
        for (Size s = 0; s < cexp_->size(); ++s)
        {
          logger_.setProgress(s);
          const SpectrumType & spec = (*cexp_)[s];

          Size spectrum_id = s + 1;
          if (all_prefixed_numbers)
          {
            spectrum_id = spec.getNativeID().substr(9).toInt();
          }
          else if (all_numbers)
          {
            spectrum_id = spec.getNativeID().toInt();
          }
          os << "\t\t<spectrum id=\"" << spectrum_id << "\">\n"
             << "\t\t\t<spectrumDesc>\n"
             << "\t\t\t\t<spectrumSettings>\n";

          if (!spec.getAcquisitionInfo().empty())
          {
            os << "\t\t\t\t\t<acqSpecification spectrumType=\"";
            if (spec.getType() == SpectrumSettings::PEAKS)
            {
              os << "discrete";
            }
            else if (spec.getType() == SpectrumSettings::RAWDATA)
            {
              os << "continuous";
            }
            else
            {
              warning(STORE, "Spectrum type is unknown, assuming 'discrete'");
              os << "discrete";
            }

            os << "\" methodOfCombination=\"" << spec.getAcquisitionInfo().getMethodOfCombination() << "\""
               << " count=\"" << spec.getAcquisitionInfo().size() << "\">\n";
            for (Size i = 0; i < spec.getAcquisitionInfo().size(); ++i)
            {
              const Acquisition & ac = spec.getAcquisitionInfo()[i];
              Int acq_number = 0;
              try
              {
                if (ac.getIdentifier() != "")
                {
                  acq_number =  ac.getIdentifier().toInt();
                }
              }
              catch (...)
              {
                warning(STORE, String("Could not convert acquisition identifier '") + ac.getIdentifier() + "' to an integer. Using '0' instead!");
                acq_number = 0;
              }
              os << "\t\t\t\t\t\t<acquisition acqNumber=\"" << acq_number << "\">\n";
              writeUserParam_(os, ac, 7);
              os << "\t\t\t\t\t\t</acquisition>\n";
            }
            os << "\t\t\t\t\t</acqSpecification>\n";
          }

          const InstrumentSettings & iset = spec.getInstrumentSettings();
          os << "\t\t\t\t\t<spectrumInstrument msLevel=\"" << spec.getMSLevel() << "\"";
          level_id[spec.getMSLevel()] = spectrum_id;

          if (!iset.getScanWindows().empty())
          {
            os << " mzRangeStart=\"" << iset.getScanWindows()[0].begin << "\" mzRangeStop=\"" << iset.getScanWindows()[0].end << "\"";
          }
          if (iset.getScanWindows().size() > 1)
          {
            warning(STORE, "The MzData format can store only one scan window for each scan. Only the first one is stored!");
          }
          os << ">\n";

          //scan mode
          switch (iset.getScanMode())
          {
          case InstrumentSettings::UNKNOWN:
            //do nothing here
            break;

          case InstrumentSettings::MASSSPECTRUM:
          case InstrumentSettings::MS1SPECTRUM:
          case InstrumentSettings::MSNSPECTRUM:
            if (iset.getZoomScan())
            {
              os << "\t\t\t\t\t\t<cvParam cvLabel=\"psi\" accession=\"PSI:1000036\" name=\"ScanMode\" value=\"Zoom\"/>\n";
            }
            else
            {
              os << "\t\t\t\t\t\t<cvParam cvLabel=\"psi\" accession=\"PSI:1000036\" name=\"ScanMode\" value=\"MassScan\"/>\n";
            }
            break;

          case InstrumentSettings::SIM:
            os << "\t\t\t\t\t\t<cvParam cvLabel=\"psi\" accession=\"PSI:1000036\" name=\"ScanMode\" value=\"SelectedIonDetection\"/>\n";
            break;

          case InstrumentSettings::SRM:
            os << "\t\t\t\t\t\t<cvParam cvLabel=\"psi\" accession=\"PSI:1000036\" name=\"ScanMode\" value=\"SelectedReactionMonitoring\"/>\n";
            break;

          case InstrumentSettings::CRM:
            os << "\t\t\t\t\t\t<cvParam cvLabel=\"psi\" accession=\"PSI:1000036\" name=\"ScanMode\" value=\"ConsecutiveReactionMonitoring\"/>\n";
            break;

          case InstrumentSettings::CNG:
            os << "\t\t\t\t\t\t<cvParam cvLabel=\"psi\" accession=\"PSI:1000036\" name=\"ScanMode\" value=\"ConstantNeutralGainScan\"/>\n";
            break;

          case InstrumentSettings::CNL:
            os << "\t\t\t\t\t\t<cvParam cvLabel=\"psi\" accession=\"PSI:1000036\" name=\"ScanMode\" value=\"ConstantNeutralLossScan\"/>\n";
            break;

          case InstrumentSettings::PRECURSOR:
            os << "\t\t\t\t\t\t<cvParam cvLabel=\"psi\" accession=\"PSI:1000036\" name=\"ScanMode\" value=\"PrecursorIonScan\"/>\n";
            break;

          case InstrumentSettings::ABSORBTION:
            os << "\t\t\t\t\t\t<cvParam cvLabel=\"psi\" accession=\"PSI:1000036\" name=\"ScanMode\" value=\"PhotodiodeArrayDetector\"/>\n";
            break;

          case InstrumentSettings::EMC:
            os << "\t\t\t\t\t\t<cvParam cvLabel=\"psi\" accession=\"PSI:1000036\" name=\"ScanMode\" value=\"EnhancedMultiplyChargedScan\"/>\n";
            break;

          case InstrumentSettings::TDF:
            os << "\t\t\t\t\t\t<cvParam cvLabel=\"psi\" accession=\"PSI:1000036\" name=\"ScanMode\" value=\"TimeDelayedFragmentationScan\"/>\n";
            break;

          default:
            os << "\t\t\t\t\t\t<cvParam cvLabel=\"psi\" accession=\"PSI:1000036\" name=\"ScanMode\" value=\"MassScan\"/>\n";
            warning(STORE, String("Scan mode '") + InstrumentSettings::NamesOfScanMode[iset.getScanMode()] + "' not supported by mzData. Using 'MassScan' scan mode!");
          }

          //scan polarity
          if (spec.getInstrumentSettings().getPolarity() == IonSource::POSITIVE)
          {
            os << String(6, '\t') << "<cvParam cvLabel=\"psi\" accession=\"PSI:1000037\" name=\"Polarity\" value=\"Positive\"/>\n";
          }
          else if (spec.getInstrumentSettings().getPolarity() == IonSource::NEGATIVE)
          {
            os << String(6, '\t') << "<cvParam cvLabel=\"psi\" accession=\"PSI:1000037\" name=\"Polarity\" value=\"Negative\"/>\n";
          }

          //Retiontion time already in TimeInSeconds
          writeCVS_(os, spec.getRT(), "1000039", "TimeInSeconds", 6);
          writeUserParam_(os, spec.getInstrumentSettings(), 6);
          os << "\t\t\t\t\t</spectrumInstrument>\n\t\t\t\t</spectrumSettings>\n";

          if (spec.getPrecursors().size() != 0)
          {
            Int precursor_ms_level = spec.getMSLevel() - 1;
            SignedSize precursor_id = -1;
            if (level_id.has(precursor_ms_level))
            {
              precursor_id = level_id[precursor_ms_level];
            }
            os << "\t\t\t\t<precursorList count=\"" << spec.getPrecursors().size() << "\">\n";
            for (Size i = 0; i < spec.getPrecursors().size(); ++i)
            {
              const Precursor & precursor = spec.getPrecursors()[i];
              os << "\t\t\t\t\t<precursor msLevel=\"" << precursor_ms_level << "\" spectrumRef=\"" << precursor_id << "\">\n";
              os << "\t\t\t\t\t\t<ionSelection>\n";
              if (precursor != Precursor())
              {
                writeCVS_(os, precursor.getMZ(), "1000040", "MassToChargeRatio", 7);
                writeCVS_(os, precursor.getCharge(), "1000041", "ChargeState", 7);
                writeCVS_(os, precursor.getIntensity(), "1000042", "Intensity", 7);
                os << "\t\t\t\t\t\t\t<cvParam cvLabel=\"psi\" accession=\"PSI:1000043\" name=\"IntensityUnit\" value=\"NumberOfCounts\"/>\n";
                writeUserParam_(os, precursor, 7);
              }
              os << "\t\t\t\t\t\t</ionSelection>\n";
              os << "\t\t\t\t\t\t<activation>\n";
              if (precursor != Precursor())
              {
                if (precursor.getActivationMethods().size() > 0)
                {
                  writeCVS_(os, *(precursor.getActivationMethods().begin()), 18, "1000044", "ActivationMethod", 7);
                }
                writeCVS_(os, precursor.getActivationEnergy(), "1000045", "CollisionEnergy", 7);
                os << "\t\t\t\t\t\t\t<cvParam cvLabel=\"psi\" accession=\"PSI:1000046\" name=\"EnergyUnit\" value=\"eV\"/>\n";
              }
              os << "\t\t\t\t\t\t</activation>\n";
              os << "\t\t\t\t\t</precursor>\n";
            }
            os << "\t\t\t\t</precursorList>\n";
          }
          os << "\t\t\t</spectrumDesc>\n";

          // write the supplementary data?
          if (options_.getWriteSupplementalData())
          {
            //write meta data array descriptions
            for (Size i = 0; i < spec.getFloatDataArrays().size(); ++i)
            {
              const MetaInfoDescription & desc = spec.getFloatDataArrays()[i];
              os << "\t\t\t<supDesc supDataArrayRef=\"" << (i + 1) << "\">\n";
              if (!desc.isMetaEmpty())
              {
                os << "\t\t\t\t<supDataDesc>\n";
                writeUserParam_(os, desc, 5);
                os << "\t\t\t\t</supDataDesc>\n";
              }
              os << "\t\t\t</supDesc>\n";
            }
          }

          //write m/z and intensity arrays
          data_to_encode_.clear();
          for (Size i = 0; i < spec.size(); i++)
          {
            data_to_encode_.push_back(spec[i].getPosition()[0]);
          }

          writeBinary_(os, spec.size(), "mzArrayBinary");

          // intensity
          data_to_encode_.clear();
          for (Size i = 0; i < spec.size(); i++)
          {
            data_to_encode_.push_back(spec[i].getIntensity());
          }

          writeBinary_(os, spec.size(), "intenArrayBinary");

          // write the supplementary data?
          if (options_.getWriteSupplementalData())
          {
            //write supplemental data arrays
            for (Size i = 0; i < spec.getFloatDataArrays().size(); ++i)
            {
              const typename MapType::SpectrumType::FloatDataArray & mda = spec.getFloatDataArrays()[i];
              //check if spectrum and meta data array have the same length
              if (mda.size() != spec.size())
              {
                error(LOAD, String("Length of meta data array (index:'") + i + "' name:'" + mda.getName() + "') differs from spectrum length. meta data array: " + mda.size() + " / spectrum: " + spec.size() + " .");
              }
              //encode meta data array
              data_to_encode_.clear();
              for (Size j = 0; j < mda.size(); j++)
              {
                data_to_encode_.push_back(mda[j]);
              }
              //write meta data array
              writeBinary_(os, mda.size(), "supDataArrayBinary", mda.getName(), i + 1);
            }
          }

          os << "\t\t</spectrum>\n";
        }
      }
      else
      {
        os << "\t<spectrumList count=\"1\">\n";
        os << "\t\t<spectrum id=\"1\">\n";
        os << "\t\t\t<spectrumDesc>\n";
        os << "\t\t\t\t<spectrumSettings>\n";
        os << "\t\t\t\t\t<spectrumInstrument msLevel=\"1\"/>\n";
        os << "\t\t\t\t</spectrumSettings>\n";
        os << "\t\t\t</spectrumDesc>\n";
        os << "\t\t\t<mzArrayBinary>\n";
        os << "\t\t\t\t<data length=\"0\" endian=\"little\" precision=\"32\"></data>\n";
        os << "\t\t\t</mzArrayBinary>\n";
        os << "\t\t\t<intenArrayBinary>\n";
        os << "\t\t\t\t<data length=\"0\" endian=\"little\" precision=\"32\"></data>\n";
        os << "\t\t\t</intenArrayBinary>\n";
        os << "\t\t</spectrum>\n";
      }
      os << "\t</spectrumList>\n</mzData>\n";

      logger_.endProgress();
    }

    template <typename MapType>
    void MzDataHandler<MapType>::cvParam_(const String & accession, const String & value)
    {
      String error = "";

      //determine the parent tag
      String parent_tag;
      if (open_tags_.size() > 1)
        parent_tag = *(open_tags_.end() - 2);

      if (parent_tag == "spectrumInstrument")
      {
        if (accession == "PSI:1000036")       //Scan Mode
        {
          if (value == "Zoom")
          {
            spec_.getInstrumentSettings().setZoomScan(true);
            spec_.getInstrumentSettings().setScanMode(InstrumentSettings::MASSSPECTRUM);
          }
          else if (value == "MassScan")
          {
            spec_.getInstrumentSettings().setScanMode(InstrumentSettings::MASSSPECTRUM);
          }
          else if (value == "SelectedIonDetection")
          {
            spec_.getInstrumentSettings().setScanMode(InstrumentSettings::SIM);
          }
          else if (value == "SelectedReactionMonitoring")
          {
            spec_.getInstrumentSettings().setScanMode(InstrumentSettings::SRM);
          }
          else if (value == "ConsecutiveReactionMonitoring")
          {
            spec_.getInstrumentSettings().setScanMode(InstrumentSettings::CRM);
          }
          else if (value == "ConstantNeutralGainScan")
          {
            spec_.getInstrumentSettings().setScanMode(InstrumentSettings::CNG);
          }
          else if (value == "ConstantNeutralLossScan")
          {
            spec_.getInstrumentSettings().setScanMode(InstrumentSettings::CNL);
          }
          else if (value == "ProductIonScan")
          {
            spec_.getInstrumentSettings().setScanMode(InstrumentSettings::MSNSPECTRUM);
            spec_.setMSLevel(2);
          }
          else if (value == "PrecursorIonScan")
          {
            spec_.getInstrumentSettings().setScanMode(InstrumentSettings::PRECURSOR);
          }
          else if (value == "EnhancedResolutionScan")
          {
            spec_.getInstrumentSettings().setZoomScan(true);
            spec_.getInstrumentSettings().setScanMode(InstrumentSettings::MASSSPECTRUM);
          }
          else
          {
            if (spec_.getMSLevel() >= 2)
            {
              exp_->back().getInstrumentSettings().setScanMode(InstrumentSettings::MSNSPECTRUM);
            }
            else
            {
              spec_.getInstrumentSettings().setScanMode(InstrumentSettings::MASSSPECTRUM);
              warning(LOAD, String("Unknown scan mode '") + value + "'. Assuming full scan");
            }
          }
        }
        else if (accession == "PSI:1000038")       //Time in minutes
        {
          spec_.setRT(asDouble_(value) * 60);         //Minutes to seconds
          if (options_.hasRTRange() && !options_.getRTRange().encloses(DPosition<1>(spec_.getRT())))
          {
            skip_spectrum_ = true;
          }
        }
        else if (accession == "PSI:1000039")       //Time in seconds
        {
          spec_.setRT(asDouble_(value));
          if (options_.hasRTRange() && !options_.getRTRange().encloses(DPosition<1>(spec_.getRT())))
          {
            skip_spectrum_ = true;
          }
        }
        else if (accession == "PSI:1000037")       //Polarity
        {
          if (value == "Positive" || value == "positive" || value == "+")     //be flexible here, actually only the first one is correct
          {
            spec_.getInstrumentSettings().setPolarity(IonSource::POSITIVE);
          }
          else if (value == "Negative" || value == "negative" || value == "-")     //be flexible here, actually only the first one is correct
          {
            spec_.getInstrumentSettings().setPolarity(IonSource::NEGATIVE);
          }
          else
          {
            warning(LOAD, String("Invalid scan polarity (PSI:1000037) detected: \"") + value + "\". Valid are 'Positive' or 'Negative'.");
          }
        }
        else
        {
          error = "SpectrumDescription.SpectrumSettings.SpectrumInstrument";
        }
      }
      else if (parent_tag == "ionSelection")
      {
        if (accession == "PSI:1000040")       //m/z
        {
          spec_.getPrecursors().back().setMZ(asDouble_(value));
        }
        else if (accession == "PSI:1000041")       //Charge
        {
          if (spec_.getPrecursors().back().getCharge() != 0)
          {
            warning(LOAD, String("Multiple precursor charges detected, expected only one! Ignoring this charge settings! accession=\"") + accession + "\", value=\"" + value + "\"");
            spec_.getPrecursors().back().setCharge(0);
          }
          else
          {
            spec_.getPrecursors().back().setCharge(asInt_(value));
          }
        }
        else if (accession == "PSI:1000042")       //Intensity
        {
          spec_.getPrecursors().back().setIntensity(asDouble_(value));
        }
        else if (accession == "PSI:1000043")       //Intensity unit
        {
          //ignored
        }
        else
        {
          error = "PrecursorList.Precursor.IonSelection.UserParam";
        }
      }
      else if (parent_tag == "activation")
      {
        if (accession == "PSI:1000044")       //activationmethod
        {
          spec_.getPrecursors().back().getActivationMethods().insert((Precursor::ActivationMethod)cvStringToEnum_(18, value, "activation method"));
        }
        else if (accession == "PSI:1000045")       //Energy
        {
          spec_.getPrecursors().back().setActivationEnergy(asDouble_(value));
        }
        else if (accession == "PSI:1000046")       //Energy unit
        {
          //ignored - we assume electronvolt
        }
        else
        {
          error = "PrecursorList.Precursor.Activation.UserParam";
        }
      }
      else if (parent_tag == "supDataDesc")
      {
        //no terms defined in ontology
        error = "supDataDesc.UserParam";
      }
      else if (parent_tag == "acquisition")
      {
        //no terms defined in ontology
        error = "spectrumDesc.spectrumSettings.acquisitionSpecification.acquisition.UserParam";
      }
      else if (parent_tag == "detector")
      {
        if (accession == "PSI:1000026")
        {
          exp_->getInstrument().getIonDetectors().back().setType((IonDetector::Type)cvStringToEnum_(13, value, "detector type"));
        }
        else if (accession == "PSI:1000028")
        {
          exp_->getInstrument().getIonDetectors().back().setResolution(asDouble_(value));
        }
        else if (accession == "PSI:1000029")
        {
          exp_->getInstrument().getIonDetectors().back().setADCSamplingFrequency(asDouble_(value));
        }
        else if (accession == "PSI:1000027")
        {
          exp_->getInstrument().getIonDetectors().back().setAcquisitionMode((IonDetector::AcquisitionMode)cvStringToEnum_(9, value, "acquisition mode"));
        }
        else
        {
          error = "Description.Instrument.Detector.UserParam";
        }
      }
      else if (parent_tag == "source")
      {
        if (accession == "PSI:1000008")
        {
          exp_->getInstrument().getIonSources().back().setIonizationMethod((IonSource::IonizationMethod)cvStringToEnum_(10, value, "ion source"));
        }
        else if (accession == "PSI:1000007")
        {
          exp_->getInstrument().getIonSources().back().setInletType((IonSource::InletType)cvStringToEnum_(11, value, "inlet type"));
        }
        else if (accession == "PSI:1000009")
        {
          exp_->getInstrument().getIonSources().back().setPolarity((IonSource::Polarity)cvStringToEnum_(1, value, "polarity"));
        }
        else
        {
          error = "Description.Instrument.Source.UserParam";
        }
      }
      else if (parent_tag == "sampleDescription")
      {
        if (accession == "PSI:1000001")
        {
          exp_->getSample().setNumber(value);
        }
        else if (accession == "PSI:1000003")
        {
          exp_->getSample().setState((Sample::SampleState)cvStringToEnum_(0, value, "sample state"));
        }
        else if (accession == "PSI:1000004")
        {
          exp_->getSample().setMass(asDouble_(value));
        }
        else if (accession == "PSI:1000005")
        {
          exp_->getSample().setVolume(asDouble_(value));
        }
        else if (accession == "PSI:1000006")
        {
          exp_->getSample().setConcentration(asDouble_(value));
        }
        else
        {
          error = "Description.Admin.SampleDescription.UserParam";
        }
      }
      else if (parent_tag == "analyzer")
      {
        if (accession == "PSI:1000010")
        {
          exp_->getInstrument().getMassAnalyzers().back().setType((MassAnalyzer::AnalyzerType)cvStringToEnum_(14, value, "analyzer type"));
        }
        else if (accession == "PSI:1000011")
        {
          exp_->getInstrument().getMassAnalyzers().back().setResolution(asDouble_(value));
        }
        else if (accession == "PSI:1000012")
        {
          exp_->getInstrument().getMassAnalyzers().back().setResolutionMethod((MassAnalyzer::ResolutionMethod)cvStringToEnum_(2, value, "resolution method"));
        }
        else if (accession == "PSI:1000013")
        {
          exp_->getInstrument().getMassAnalyzers().back().setResolutionType((MassAnalyzer::ResolutionType)cvStringToEnum_(3, value, "resolution type"));
        }
        else if (accession == "PSI:1000014")
        {
          exp_->getInstrument().getMassAnalyzers().back().setAccuracy(asDouble_(value));
        }
        else if (accession == "PSI:1000015")
        {
          exp_->getInstrument().getMassAnalyzers().back().setScanRate(asDouble_(value));
        }
        else if (accession == "PSI:1000016")
        {
          exp_->getInstrument().getMassAnalyzers().back().setScanTime(asDouble_(value));
        }
        else if (accession == "PSI:1000018")
        {
          exp_->getInstrument().getMassAnalyzers().back().setScanDirection((MassAnalyzer::ScanDirection)cvStringToEnum_(5, value, "scan direction"));
        }
        else if (accession == "PSI:1000019")
        {
          exp_->getInstrument().getMassAnalyzers().back().setScanLaw((MassAnalyzer::ScanLaw)cvStringToEnum_(6, value, "scan law"));
        }
        else if (accession == "PSI:1000020")
        {
          // ignored
        }
        else if (accession == "PSI:1000021")
        {
          exp_->getInstrument().getMassAnalyzers().back().setReflectronState((MassAnalyzer::ReflectronState)cvStringToEnum_(8, value, "reflectron state"));
        }
        else if (accession == "PSI:1000022")
        {
          exp_->getInstrument().getMassAnalyzers().back().setTOFTotalPathLength(asDouble_(value));
        }
        else if (accession == "PSI:1000023")
        {
          exp_->getInstrument().getMassAnalyzers().back().setIsolationWidth(asDouble_(value));
        }
        else if (accession == "PSI:1000024")
        {
          exp_->getInstrument().getMassAnalyzers().back().setFinalMSExponent(asInt_(value));
        }
        else if (accession == "PSI:1000025")
        {
          exp_->getInstrument().getMassAnalyzers().back().setMagneticFieldStrength(asDouble_(value));
        }
        else if (accession == "PSI:1000017")
        {
          //ignored
        }
        else
        {
          error = "AnalyzerList.Analyzer.UserParam";
        }
      }
      else if (parent_tag == "additional")
      {
        if (accession == "PSI:1000030")
        {
          exp_->getInstrument().setVendor(value);
        }
        else if (accession == "PSI:1000031")
        {
          exp_->getInstrument().setModel(value);
        }
        else if (accession == "PSI:1000032")
        {
          exp_->getInstrument().setCustomizations(value);
        }
        else
        {
          error = "Description.Instrument.Additional";
        }
      }
      else if (parent_tag == "processingMethod")
      {
        if (accession == "PSI:1000033")
        {
          data_processing_.getProcessingActions().insert(DataProcessing::DEISOTOPING);
        }
        else if (accession == "PSI:1000034")
        {
          data_processing_.getProcessingActions().insert(DataProcessing::CHARGE_DECONVOLUTION);
        }
        else if (accession == "PSI:1000127")
        {
          data_processing_.getProcessingActions().insert(DataProcessing::PEAK_PICKING);
        }
        else if (accession == "PSI:1000035")
        {
          //ignored
        }
        else
        {
          error = "DataProcessing.DataProcessing.UserParam";
        }
      }
      else
      {
        warning(LOAD, String("Unexpected cvParam: accession=\"") + accession + "\" value=\"" + value + "\" in tag " + parent_tag);
      }

      if (error != "")
      {
        warning(LOAD, String("Invalid cvParam: accession=\"") + accession + "\" value=\"" + value + "\" in " + error);
      }
      //std::cout << "End of MzDataHander::cvParam_" << std::endl;
    }

  }   // namespace Internal

} // namespace OpenMS

#endif