OpenMS  3.0.0
CsiFingerIdMzTabWriter.h File Reference
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Classes

class  CsiFingerIdMzTabWriter
 
class  CsiFingerIdMzTabWriter::CsiAdapterHit
 Internal structure used in SiriusAdapter that is used for the conversion of the Csi:FingerID output to an mzTab. More...
 
class  CsiFingerIdMzTabWriter::CsiAdapterIdentification
 
class  CsiFingerIdMzTabWriter::CsiAdapterRun
 

Namespaces

 OpenMS
 Main OpenMS namespace.
 

Class Documentation

◆ OpenMS::CsiFingerIdMzTabWriter::CsiAdapterHit

class OpenMS::CsiFingerIdMzTabWriter::CsiAdapterHit

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

CsiAdapterHit: inchikey2D (String) inchi (String) rank (int) - Rank of the identification for a compound (spectrum) calculated by CSI:FingerID molecular_formula (String) - sumformula score (int) - Score of the identification for a compound (spectrum) calculated by CSI:FingerID name (String) smiles (String) pubchemids (vector<String>) - PubChemID as reference links (vector<String>) - Links to the database

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

CsiAdapterRun: identifications (vector<CSIAdapterIdentification>)

Collaboration diagram for CsiFingerIdMzTabWriter::CsiAdapterHit:
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Class Members
String adduct
String dbflags
unsigned int formula_rank
String inchi
String inchikey2D
vector< String > links
String molecular_formula
String name
vector< String > pubchemids
unsigned int rank
double score
String smiles
String xlogp

◆ OpenMS::CsiFingerIdMzTabWriter::CsiAdapterIdentification

class OpenMS::CsiFingerIdMzTabWriter::CsiAdapterIdentification
Collaboration diagram for CsiFingerIdMzTabWriter::CsiAdapterIdentification:
[legend]
Class Members
String feature_id
vector< CsiAdapterHit > hits
double mz
StringList native_ids
double rt
int scan_index
int scan_number

◆ OpenMS::CsiFingerIdMzTabWriter::CsiAdapterRun

class OpenMS::CsiFingerIdMzTabWriter::CsiAdapterRun
Collaboration diagram for CsiFingerIdMzTabWriter::CsiAdapterRun:
[legend]
Class Members
vector< CsiAdapterIdentification > identifications