SiriusMSFile Class Reference

#include <OpenMS/ANALYSIS/ID/SiriusMSConverter.h>

Classes
struct	AccessionInfo
struct	CompoundInfo

Static Public Member Functions
static void	store (const PeakMap &spectra, const OpenMS::String &msfile, const FeatureMapping::FeatureToMs2Indices &feature_mapping, const bool &feature_only, const int &isotope_pattern_iterations, const bool no_mt_info, std::vector< SiriusMSFile::CompoundInfo > &v_cmpinfo)
	Internal structure used in SiriusAdapter that is used for the conversion of a MzMlFile to an internal format. More...

Member Function Documentation

store()

static void store ( const PeakMap &  spectra, const OpenMS::String &  msfile, const FeatureMapping::FeatureToMs2Indices &  feature_mapping, const bool &  feature_only, const int &  isotope_pattern_iterations, const bool  no_mt_info, std::vector< SiriusMSFile::CompoundInfo > &  v_cmpinfo  )

static

Internal structure used in SiriusAdapter that is used for the conversion of a MzMlFile to an internal format.

Store .ms file. Comments (see CompoundInfo) are written to SIRIUS .ms file and additionally stores in CompoundInfo struct. If adduct information for a spectrum is missing, no adduct information is addded. In this case, SIRIUS assumes default adducts for the respective spectrum.

Returns

writes .ms file

stores CompoundInfo

Parameters

spectra	Peakmap from input mzml.
msfile	Writtes .ms file from sirius.
feature_mapping	Adducts and features (index).
feature_only	Only use features.
isotope_pattern_iterations	At which depth to stop isotope_pattern extraction (if possible).
v_cmpinfo	Vector of CompoundInfo.