SiriusMzTabWriter.h File Reference

#include <OpenMS/FORMAT/MzTabFile.h>
#include <OpenMS/FORMAT/CsvFile.h>

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Classes
class	SiriusMzTabWriter
class	SiriusMzTabWriter::SiriusAdapterHit
	Internal structure used in SiriusAdapter that is used for the conversion of the sirius output to an mzTab. More...
class	SiriusMzTabWriter::SiriusAdapterIdentification
class	SiriusMzTabWriter::SiriusAdapterRun
class	SiriusMzTabWriter::SiriusSpectrumMSInfo

Namespaces
	OpenMS
	Main OpenMS namespace.
	OpenMS::SiriusVersion

Variables
const std::string	CURRENT_VERSION = "5.6.3"
	SIRIUS version. More...

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Class Documentation

OpenMS::SiriusMzTabWriter::SiriusAdapterHit

class OpenMS::SiriusMzTabWriter::SiriusAdapterHit

Internal structure used in SiriusAdapter that is used for the conversion of the sirius output to an mzTab.

SiriusAdapterHit: formula (String) - Sumformula adduct (String) - Assigned adduct precursor_formula (String) - Sumformula of the precursor (can be the same as formula) rank (int) - Rank of the possible sumformula for a compound (spectrum) calculated by Sirius rank_score (double) - Ranking score iso_score (double) - Isotope pattern score tree_score (double) - Fragmentation pattern score sirius_score (double) - Overall score of the possible sumformula for a compound (spectrum) calculated by Sirius explainedpeaks (int) - Number of explained peaks explainedintensity (double) - Relative amount of explained intensity

SiriusAdapterIdentification: scan_index (int) - Index of the spectrum used scan_number (int) - NativeId of the spectrum used feature_id (String) - FeatureId (if spectrum was assigned to a feature) hits (vector<SiriusAdapterHit>)

SiriusAdapterRun: identifications (vector<SiriusAdapterIdentification>)

Store a specific

Parameters

number

of lines from sirius output

Returns

mzTab

Collaboration diagram for SiriusMzTabWriter::SiriusAdapterHit:

Class Members
String	adduct
double	explainedintensity
int	explainedpeaks
String	formula
double	iso_score
double	mass_error_precursor_ppm
double	median_absolute_mass_error_fragment_peaks_ppm
double	median_mass_error_fragment_peaks_ppm
String	precursor_formula
int	rank
double	sirius_score
double	tree_score

OpenMS::SiriusMzTabWriter::SiriusAdapterIdentification

class OpenMS::SiriusMzTabWriter::SiriusAdapterIdentification

Collaboration diagram for SiriusMzTabWriter::SiriusAdapterIdentification:

Class Members
String	feature_id
vector< SiriusAdapterHit >	hits
double	mz
StringList	native_ids
double	rt
int	scan_index
int	scan_number

OpenMS::SiriusMzTabWriter::SiriusAdapterRun

class OpenMS::SiriusMzTabWriter::SiriusAdapterRun

Collaboration diagram for SiriusMzTabWriter::SiriusAdapterRun:

Class Members
vector< SiriusAdapterIdentification >	identifications

OpenMS::SiriusMzTabWriter::SiriusSpectrumMSInfo

class OpenMS::SiriusMzTabWriter::SiriusSpectrumMSInfo

Collaboration diagram for SiriusMzTabWriter::SiriusSpectrumMSInfo:

Class Members
double	ext_mz
StringList	ext_n_id
double	ext_rt