Built Docker images are available at recetox/xmsannotator.
Use as a Galaxy Tool: https://github.com/RECETOX/galaxytools/tree/master/tools/xmsannotator
When using this tool, please cite the original publication.
Follows the list of information that is retrieved from online sources, therefore, they may cause issues regarding research reproducibility.
- compounds with HMDB IDs
HMDB29244
,HMDB29245
, andHMDB29246
are excluded from pathway evaluation (annotation of unannotated features which are part of some pathway that is present in the analyzed sample).- possible explanation: these compounds are very similar and they probably cause errors since they are non-specifically related to various pathways (very late stage biosynthesis)
- primary affected functions:
multilevelannotationstep3
- transitively affected functions:
multilevelannotation
- attributes
BRITE
,PATHWAYS
, andDBLINKS
are retrieved from online KEGG database- conditionally (defaults to not to) the
HMDB ID
andLipidMaps ID
are extracted fromDBLINKS
if present - implications: since these are not important attributes and are added to the result just for convenience, the annotation algorithm is unaffected
- primary affected functions:
Annotationbychemical_IDschild
,Annotationbychemical_IDschildsimple
,Annotationbychemical_IDschild_multilevel
- transitively affected functions:
simpleAnnotation
,multilevelannotation
,Annotationbychemical_IDs
- conditionally (defaults to not to) the
- attributes
FORMULA
,NAME
, andEXACT_MASS
are retrieved from online KEGG database- primary affected functions:
get_mz_by_KEGGcompoundIDs
,get_mz_by_KEGGdrugIDs
- primary affected functions:
- attributes
COMPOUND
,MODULE
are retrieved from online KEGG database- primary affected function:
get_mz_by_KEGGpathwayIDs
- transitively affected functions:
get_mz_by_KEGGspecies
- primary affected function:
- based on the KEGG's species code a list of pathways is retrieved from online KEGG database
- primary affected function:
get_mz_by_KEGGspecies
- primary affected function:
- legacy KEGG annotation (needs verification in case of interest)
- all data is retrieved from various online sources:
Adduct
,Query.m/z
,Search mass tolerance range (+/-)
,Metlin
,Compound.Name
,Chemical.Formula
,Exact Mass
,CASID
,KEGG.Compound.ID
,KEGG.Pathway.ID
,KEGG.Pathway.Name
,HMDB.ID
,PubChem.Substance.ID
,ChEBI.ID
,LIPID.MAPS.ID
,KEGG.Brite.Category
,KEGG.Disease.ID
,KEGG.Drug.ID
,KEGG.Environ.ID
- primary affected function:
feat.batch.annotation.child
- transitively affected functions:
KEGG.annotationvold
- all data is retrieved from various online sources:
- ChemSpider annotation (needs verification in case of interest)
- all data is retrieved from various online sources:
Adduct
,Query.m/z
,Search mass tolerance range (+/-)
,ChemspiderID
,CommonName
,Molecular.Formula
,SMILES
,InChI
,InChIKey
,AverageMass
,MolecularWeight
,MonoisotopicMass
,NominalMass
,ALogP
,XLogP
,Structure
,KEGG.Compound.ID
,HMDB
,LipidMAPS
,PubChem
,MassBank
,BioCyc
,SMPDB
,EPA.DSSTox
,EPA.Toxcast
,Pesticide.Common.Names
,ChEMBL
,ChEBI
,NIST.Chem.WebBook
,WikiPathways
,DrugBank
,Comparative Toxicogenomics Database
,ACToR: Aggregated Computational Toxicology Resource
- primary affected functions:
chspider.batch.annotation.child
- transitively affected functions:
ChemSpider.annotation
- all data is retrieved from various online sources:
Uppal, Karan, et al. “XMSannotator: An R Package for Network-Based Annotation of High-Resolution Metabolomics Data.” Analytical Chemistry, vol. 89, no. 2, Jan. 2017, pp. 1063–67, doi:10.1021/acs.analchem.6b01214.