NodeAccurateMassSearch

Manipulator

Match MS signals to molecules from a database by mass.

Web Documentation for AccurateMassSearch

Input ports

  1. in [featureXML,consensusXML] Type: URI Object
    featureXML or consensusXML file [featureXML,consensusXML]
  2. positive_adducts [tsv] Type: URI Object
    This file contains the list of potential positive adducts that will be looked for in the database. Edit the list if you wish to exclude/include adducts. By default CHEMISTRY/PositiveAdducts.tsv in OpenMS/share is used! If empty, the default will be used. [tsv]
  3. negative_adducts [tsv] Type: URI Object
    This file contains the list of potential negative adducts that will be looked for in the database. Edit the list if you wish to exclude/include adducts. By default CHEMISTRY/NegativeAdducts.tsv in OpenMS/share is used! If empty, the default will be used. [tsv]
  4. mapping [tsv] Type: URI Object
    Database input file(s), containing three tab-separated columns of mass, formula, identifier. If 'mass' is 0, it is re-computed from the molecular sum formula. By default CHEMISTRY/HMDBMappingFile.tsv in OpenMS/share is used! If empty, the default will be used. [tsv]
  5. struct [tsv] Type: URI Object
    Database input file(s), containing four tab-separated columns of identifier, name, SMILES, INCHI.The identifier should match with mapping file. SMILES and INCHI are reported in the output, but not used otherwise. By default CHEMISTRY/HMDB2StructMapping.tsv in OpenMS/share is used! If empty, the default will be used. [tsv]

Output ports

  1. out [mzTab] Type: URI Object
    mzTab file [mzTab]
  2. out_annotation [featureXML,consensusXML,Inactive] Type: URI Object
    A copy of the input file, annotated with matching hits from the database. [featureXML,consensusXML,Inactive]