OpenMS
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Conversion class to convert chromatograms. More...
#include <OpenMS/KERNEL/ChromatogramTools.h>
Public Member Functions | |
Constructors and destructors | |
ChromatogramTools () | |
default constructor More... | |
ChromatogramTools (const ChromatogramTools &) | |
copy constructor More... | |
virtual | ~ChromatogramTools () |
destructor More... | |
Accessors | |
template<typename ExperimentType > | |
void | convertChromatogramsToSpectra (ExperimentType &exp) |
converts the chromatogram to a list of spectra with instrument settings More... | |
template<typename ExperimentType > | |
void | convertSpectraToChromatograms (ExperimentType &exp, bool remove_spectra=false, bool force_conversion=false) |
converts e.g. SRM spectra to chromatograms More... | |
Conversion class to convert chromatograms.
There are basically two methods implemented, conversion of chromatograms into spectra representation and vice versa.
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default constructor
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copy constructor
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inlinevirtual |
destructor
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converts the chromatogram to a list of spectra with instrument settings
This conversion may be necessary as most of the spectra formats do not support chromatograms, except of mzML. However, most formats support e.g. SRM chromatogram as a list of spectra with instrument settings SRM and a separate spectrum for each data point. The disadvantage of storing chromatograms in spectra is its exhaustive memory consumption.
References SpectrumSettings::getPrecursors(), ChromatogramSettings::SELECTED_ION_MONITORING_CHROMATOGRAM, ChromatogramSettings::SELECTED_REACTION_MONITORING_CHROMATOGRAM, InstrumentSettings::SIM, and InstrumentSettings::SRM.
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converts e.g. SRM spectra to chromatograms
This conversion is necessary to convert chromatograms, e.g. from SRM or MRM experiments to real chromatograms. mzML 1.1.0 has support for chromatograms which can be stored much more efficiently than spectra based chromatograms. However, most other file formats do not support chromatograms.
exp | the experiment to be converted. |
remove_spectra | if set to true, the chromatogram spectra are removed from the experiment. |
force_conversion | Convert even if ScanMode is not SRM or if there are no precursors (e.g. GC-MS data) |
References MSSpectrum::clear(), OPENMS_LOG_WARN, ChromatogramSettings::SELECTED_REACTION_MONITORING_CHROMATOGRAM, ChromatogramPeak::setIntensity(), Product::setMZ(), ChromatogramSettings::setPrecursor(), Peak2D::setRT(), ChromatogramPeak::setRT(), and InstrumentSettings::SRM.