SiriusMzTabWriter::SiriusAdapterHit Struct Reference

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 rank (int) - Rank of the possible sumformula for a compound (spectrum) calculated by Sirius score (double) - Overall score of the possible sumformula for a compound (spectrum) calculated by Sirius treescore (double) - Fragmentation pattern score isoscore (double) - Isotope pattern score explainedpeaks (int) - Number of explained peaks explainedintensity (double) - Relative amount of explained intensity. More...

#include <OpenMS/FORMAT/DATAACCESS/SiriusMzTabWriter.h>

Public Attributes
OpenMS::String	formula
OpenMS::String	adduct
int	rank
double	score
double	treescore
double	isoscore
int	explainedpeaks
double	explainedintensity

Detailed Description

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 rank (int) - Rank of the possible sumformula for a compound (spectrum) calculated by Sirius score (double) - Overall score of the possible sumformula for a compound (spectrum) calculated by Sirius treescore (double) - Fragmentation pattern score isoscore (double) - Isotope pattern score 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

Member Data Documentation

adduct

OpenMS::String adduct

explainedintensity

double explainedintensity

explainedpeaks

int explainedpeaks

formula

OpenMS::String formula

isoscore

double isoscore

rank

int rank

score

double score

treescore

double treescore