OpenMS  2.5.0
Classes | Static Public Member Functions | List of all members
SiriusMzTabWriter Class Reference

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

Classes

struct  SiriusAdapterHit
 Internal structure used in SiriusAdapter that is used for the conversion of the sirius output to an mzTab. More...
 
struct  SiriusAdapterIdentification
 
struct  SiriusAdapterRun
 

Static Public Member Functions

static int extract_scan_index (const String &path)
 Extract scan_index from filepath. More...
 
static void read (const std::vector< String > &sirius_output_paths, const String &original_input_mzml, const Size &top_n_hits, MzTab &result)
 Conversion of sirius output to mzTab. More...
 

Class Documentation

◆ OpenMS::SiriusMzTabWriter::SiriusAdapterHit

struct 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 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
numberof lines from sirius output
Returns
mzTab
Class Members
String adduct
double explainedintensity
int explainedpeaks
String formula
double isoscore
int rank
double score
double treescore

◆ OpenMS::SiriusMzTabWriter::SiriusAdapterIdentification

struct OpenMS::SiriusMzTabWriter::SiriusAdapterIdentification
Class Members
String feature_id
vector< SiriusAdapterHit > hits
double mz
String native_id
double rt
int scan_index
int scan_number

◆ OpenMS::SiriusMzTabWriter::SiriusAdapterRun

struct OpenMS::SiriusMzTabWriter::SiriusAdapterRun
Class Members
vector< SiriusAdapterIdentification > identifications

Member Function Documentation

◆ extract_scan_index()

static int extract_scan_index ( const String path)
static

Extract scan_index from filepath.

◆ read()

static void read ( const std::vector< String > &  sirius_output_paths,
const String original_input_mzml,
const Size top_n_hits,
MzTab result 
)
static

Conversion of sirius output to mzTab.

Output of Sirius is one directory per spectrum/compound

Parameters
sirius_output_pathsPath to output directories of Sirius
original_input_mzmlPath to mzml input of SiriusAdapter
top_n_hitsTop n entries for each compound written to the result file
Returns
: Result written to mzTab