OpenMS  3.0.0
SiriusMzTabWriter.h File Reference
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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 = "4.9.0"
 

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
numberof lines from sirius output
Returns
mzTab
Collaboration diagram for SiriusMzTabWriter::SiriusAdapterHit:
[legend]
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:
[legend]
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:
[legend]
Class Members
vector< SiriusAdapterIdentification > identifications

◆ OpenMS::SiriusMzTabWriter::SiriusSpectrumMSInfo

class OpenMS::SiriusMzTabWriter::SiriusSpectrumMSInfo
Collaboration diagram for SiriusMzTabWriter::SiriusSpectrumMSInfo:
[legend]
Class Members
double ext_mz
StringList ext_n_id
double ext_rt