AccurateMassSearch

Match MS signals to molecules from a database by mass.

Web Documentation for AccurateMassSearch

Input ports

1. Type: URI Object
   in [featureXML,consensusXML]
   featureXML or consensusXML file [featureXML,consensusXML]
2. Type: URI Object
   positive_adducts [tsv]
   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. [tsv]
3. Type: URI Object
   negative_adducts [tsv]
   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. [tsv]
4. Type: URI Object
   mapping [tsv]
   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. Type: URI Object
   struct [tsv]
   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. Type: URI Object
   out [mzTab]
   mzTab file [mzTab]
2. Type: URI Object
   out_annotation [featureXML,consensusXML]
   A copy of the input file, annotated with matching hits from the database. [featureXML,consensusXML]