Help:WikiPathways Metabolomics

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On this page we collect SPARQL queries to see the state of the Metabolome in WikiPathways. Triggered by User:Andra's RDF / SPARQL work, curation started with metabolites without database identifiers. But this soon led to the observation that metabolites are often not even annotated as being a metabolite (using <Label> rather than <DataNode>). Therefore, User:Egonw started at Pathway:WP1 to curate them one by one and fix these issues:

  • connect lines between metabolites
  • convert metabolites to use <Label> rather than <DataNode>

The reason for this is that these are some basic underlying properties we need for metabolomics research fields.

Contents

The Data

The latest revision you can look up with:

prefix wp:      <http://vocabularies.wikipathways.org/wp#>

select str(?o) where {
  ?pw a wp:Pathway ;
    <http://purl.org/pav/version> ?o .
} order by desc(?o) limit 1

Run

Metabolome

The following queries provide an overview of the Metabolome captures by WikiPathways.

The key type for metabolites is the wp:Metabolite. We can see all available properties with:

prefix wp:      <http://vocabularies.wikipathways.org/wp#>

select distinct ?p where {
  ?mb a wp:Metabolite ;
    ?p [] .
}

Run

CHEMINF ontology

Some properties are exposed using the CHEMINF ontology. We can see which attributes those are with:

prefix cheminf:      <http://semanticscience.org/resource/>

select distinct ?attribType where {
  ?mb cheminf:CHEMINF_000200 ?ciAttrib .
  ?ciAttrib a ?attribType .
}

THIS IS NO LONGER WORKING.

Run

Pathway properties

Likewise, we can get all pathway properties with:

prefix wp:      <http://vocabularies.wikipathways.org/wp#>

select distinct ?p where {
  ?mb a wp:Pathway ;
    ?p [] .
}

Run

Latest data only

To only get analysis of the most recent pathways, add this snippet to your SPARQL, assuming ?pathway is the used variable name:

  ?mb dcterms:isPartOf ?pathway .
  ?pathway pav:version ?version .
  ?mb dcterms:isPartOf ?pathway2 .
  ?pathway2 pav:version ?version2 .
  FILTER (?version2 > ?version)

However, it should be kept in mind that this is not a fool-proof solution.

All Metabolites

Count

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select count(?mb) where {
  ?mb a wp:Metabolite .
}

Run

Revision Count
67787 5790
69675 5801

List

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select distinct ?mb ?label where {
  ?mb a wp:Metabolite ;
     rdfs:label ?label .
}

Run

Metabolic Data Sources

Sorted by use

HMDB, ChEBI, and KEGG are the main data sources for identifiers. InChI/InChIKey should also be there but is missing. A big curation process in January 2013 ensured that "PubChem compound" is now used as data source for PubChem CIDs.

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select str(?datasource) as ?source count(distinct ?identifier) as ?count
where {
  ?mb a wp:Metabolite ;
    dc:source ?datasource ;
    dc:identifier ?identifier .
} order by desc(?count)

Run

All metabolites from one source

All KEGG identifiers

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select distinct ?identifier
where {
  ?mb a wp:Metabolite ;
    dc:source "Kegg Compound"^^xsd:string ;
    dc:identifier ?identifier .
} order by ?identifier

Run

All HMDB identifiers

Return all HMDB identfiers with:

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select distinct ?identifier
where {
  ?mb a wp:Metabolite ;
    dc:source "HMDB"^^xsd:string ;
    dc:identifier ?identifier .
} order by ?identifier

Run

Return all metabolites listed to have a HMDB identifier but have none:

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select distinct ?identifier
where {
  ?mb a wp:Metabolite ;
    dc:source "HMDB"^^xsd:string ;
    dc:identifier ?identifier .
  FILTER (regex(str(?identifier),"noIdentifier"))
} order by ?identifier

At the time of writing, this showed a number of XRefs with HMDB as data source but no identifiers, which needs curation:

http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP1002_r35260
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP1119_r35265
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP1250_r41240
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP1266_r41328
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP1285_r41669
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP1304_r41670
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP1310_r41659
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP1339_r35269
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP167_r45138
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP2267_r53133
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP28_r38852
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP28_r38852/group/ac37a
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP295_r41324
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP337_r41644
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP495_r41327
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP59_r41653
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP678_r41165
http://www.hmdb.ca/metabolites/noIdentifier 	http://rdf.wikipathways.org/Pathway/WP716_r45017

Metabolic Pathways

Of general interest is the number of pathways per species:

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix dcterms: <http://purl.org/dc/terms/>
prefix ncbi:    <http://purl.obolibrary.org/obo/NCBITaxon_>

select distinct str(?orgName) as ?organism count(?pw) as ?pathways  where {
  ?pw wp:organism ?organismCode .
  ?organismCode rdfs:label ?orgName
} order by desc(?pathways)

Metabolomes

Human Metabolome

This only returns 244 metabolites, which is not a lot at all, and does not even take account the metabolite identity. Something wrong with wp:organism? It finds 107 human pathways.

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix dcterms: <http://purl.org/dc/terms/>
prefix ncbi:    <http://purl.obolibrary.org/obo/NCBITaxon_>

select distinct ?mb where {
  ?mb a wp:Metabolite ;
    dcterms:isPartOf ?pw .
  ?pw wp:organism ncbi:9606 .
} order by ?mb

Run

Revision Count
67787 1972
69675 2000

Arabodopsis thaliana Metabolome

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix dcterms: <http://purl.org/dc/terms/>
prefix ncbi:    <http://purl.obolibrary.org/obo/NCBITaxon_>

select distinct ?mb where {
  ?mb a wp:Metabolite ;
    dcterms:isPartOf ?pw .
  ?pw wp:organism ncbi:3702 .
} order by ?mb

Run

Revision Count
69675 17

Pathways with the most metabolites

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms: <http://purl.org/dc/terms/>
prefix xsd:     <http://www.w3.org/2001/XMLSchema#>
prefix pav:     <http://purl.org/pav/>

select ?pathway count(?mb) as ?mbCount
where {
  ?mb a wp:Metabolite ;
    dcterms:isPartOf ?pathway .
} order by desc(?mbCount)

Run

Metabolites in the most Pathways

With the remark that BridgeDB is not involved yet.

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms: <http://purl.org/dc/terms/>
prefix xsd:     <http://www.w3.org/2001/XMLSchema#>
prefix pav:     <http://purl.org/pav/>

select ?mb count(?pathway) as ?pwCount
where {
  ?mb a wp:Metabolite ;
    dcterms:isPartOf ?pathway .
} order by desc(?pwCount)

Run

Identifier Mapping Completeness

200x

Right now, the HMDB is the primary (and only) source of mappings. That raises the question how many metabolites are in WP that do not have mappings to other databases. The following queries are about that.

The missing mappings

The next query counts all unique missing identifiers in HMDB, resulting in missing mappings to other databases: at the time of writing, this are 724 (was 927) identifiers. These are not unique identifiers, which is 369 (Run; was 404) at the time of writing. Given there are about 1400 unique metabolite identifiers, this is about 30%, which is rather significant. The major databases with unmapped resources are ChEBI and KEGG (see screenshot on the right).

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select count(?source)
where {
  ?mb a wp:Metabolite ;
    dc:source ?source ;
    rdfs:label ?label ;
    dcterms:identifier ?identifier ;
    dcterms:isPartOf ?pathway .
  OPTIONAL { ?mb  wp:bdbHmdb ?bridgedb . }
  FILTER (!BOUND(?bridgedb))
  FILTER (str(?source) = "ChEBI" || str(?source) = "CAS" || str(?source) = "Kegg Compound" || str(?source) = "Chemspider" || str(?source) = "HMDB") 
  FILTER (str(?identifier) != "") 
}

The full list

These are the unique identifiers missing:

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select distinct str(?source) str(?identifier)
where {
  ?mb a wp:Metabolite ;
    dc:source ?source ;
    rdfs:label ?label ;
    dcterms:identifier ?identifier ;
    dcterms:isPartOf ?pathway .
  OPTIONAL { ?mb  wp:bdbHmdb ?bridgedb . }
  FILTER (!BOUND(?bridgedb))
  FILTER (str(?source) = "ChEBI" || str(?source) = "CAS" || str(?source) = "Kegg Compound" || str(?source) = "Chemspider" || str(?source) = "HMDB") 
  FILTER (str(?identifier) != "") 
} order by ?source ?identifier

Run

ChEBI identifiers not in HMDB

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select distinct ?pathway ?identifier ?label
where {
  ?mb a wp:Metabolite ;
    dc:source "ChEBI"^^xsd:string ;
    rdfs:label ?label ;
    dcterms:identifier ?identifier ;
    dcterms:isPartOf ?pathway .
  OPTIONAL { ?mb  wp:bdbHmdb ?bridgedb . }
  FILTER (!BOUND(?bridgedb))
} order by ?identifier

Run

CAS identifiers not in HMDB

200x
prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select distinct ?pathway ?identifier ?label
where {
  ?mb a wp:Metabolite ;
    dc:source "CAS"^^xsd:string ;
    rdfs:label ?label ;
    dcterms:identifier ?identifier ;
    dcterms:isPartOf ?pathway .
  OPTIONAL { ?mb  wp:bdbHmdb ?bridgedb . }
  FILTER (!BOUND(?bridgedb))
} order by ?identifier

Run

Kegg compound identifiers not in HMDB

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select distinct ?pathway ?identifier ?label
where {
  ?mb a wp:Metabolite ;
    dc:source "Kegg Compound"^^xsd:string ;
    rdfs:label ?label ;
    dcterms:identifier ?identifier ;
    dcterms:isPartOf ?pathway .
  OPTIONAL { ?mb  wp:bdbHmdb ?bridgedb . }
  FILTER (!BOUND(?bridgedb))
} order by ?identifier

Run

PubChem-compound identifiers not in HMDB

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select distinct ?pathway ?identifier ?label
where {
  ?mb a wp:Metabolite ;
    dc:source "PubChem-compound"^^xsd:string ;
    rdfs:label ?label ;
    dcterms:identifier ?identifier ;
    dcterms:isPartOf ?pathway .
  OPTIONAL { ?mb  wp:bdbHmdb ?bridgedb . }
  FILTER (!BOUND(?bridgedb))
} order by ?identifier

Run

ChemSpider

Unique ChemSpider IDs

They can be counted with:

prefix dcterms: <http://purl.org/dc/terms/>
prefix cheminf: <http://semanticscience.org/resource/>

select count(distinct ?identifier) where {
  ?mb a wp:Metabolite ;
    dc:source "Chemspider"^^xsd:string ;
    dcterms:identifier ?identifier ;
    rdfs:label ?label ;
    dcterms:isPartOf ?pathway .
  ?pathway foaf:page ?page .
}

And all listed with this non-counting equivalent:

prefix dcterms: <http://purl.org/dc/terms/>
prefix cheminf: <http://semanticscience.org/resource/>

select distinct str(?identifier) as ?csid where {
  ?mb a wp:Metabolite ;
    dc:source "Chemspider"^^xsd:string ;
    dcterms:identifier ?identifier ;
    rdfs:label ?label ;
    dcterms:isPartOf ?pathway .
  ?pathway foaf:page ?page .
}

Linking ChemSpider IDs to WikiPathway

I need to ask Andra why not all pathways have a foaf:page, but these table should be discussed with Antony:

prefix foaf:    <http://xmlns.com/foaf/0.1/>
prefix dcterms: <http://purl.org/dc/terms/>
prefix cheminf: <http://semanticscience.org/resource/>

select distinct str(?identifier) as ?csid ?page where {
  ?mb a wp:Metabolite ;
    dc:source "Chemspider"^^xsd:string ;
    dcterms:identifier ?identifier ;
    rdfs:label ?label ;
    dcterms:isPartOf ?pathway .
  ?pathway foaf:page ?page .
} order by ?csid


Curation

Common wrong identifiers

PubChem-compound 1004

Wrongly used for phosphate. It is the uncharged compound. Phosphate is, instead, and particularly thinkgs like "Pi", CID 1061 for ortho-phosphate, aka [PO4]2-.

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>
prefix xsd:     <http://www.w3.org/2001/XMLSchema#>

select ?pathway ?source
where {
  ?mb dc:source ?source ;
    dcterms:isPartOf ?pathway ;
    dcterms:identifier "1004"^^xsd:string .
}

Run (none at this moment)

Outdated HMDB identifiers

These results show HMDB identifiers used in WikiPathways but that are revoked or have become secondary identifiers.

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select distinct ?identifier
where {
  ?mb a wp:Metabolite ;
    dc:source "HMDB"^^xsd:string ;
    dc:identifier ?identifier .
  OPTIONAL { ?mb  wp:bdbHmdb ?bridgedb . }
  FILTER (!BOUND(?bridgedb))
} order by ?identifier

Run

Metabolites not classified as such

One can list all data sources for non-metabolites with this query.

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select ?datasource count(?identifier) as ?count
where {
  ?mb dc:source ?datasource ;
    dcterms:identifier ?identifier .
  FILTER NOT EXISTS { ?mb a wp:Metabolite }
} order by desc(?count)

Run

That mostly lists gene identifier sources, etc, but watch out for the metabolite identifier data sources. For example, metabolites not marked as such but with a metabolite identifier can be found this way. Down the list is CAS (but genes are chemicals too...), and a few minor more:

"CTD Gene"^^<http://www.w3.org/2001/XMLSchema#string> 	5
"HMDB"^^<http://www.w3.org/2001/XMLSchema#string> 	4
"ChEBI"^^<http://www.w3.org/2001/XMLSchema#string> 	3
"GLYCAN"^^<http://www.w3.org/2001/XMLSchema#string> 	3
"COMPOUND"^^<http://www.w3.org/2001/XMLSchema#string> 	3
"PubChem"^^<http://www.w3.org/2001/XMLSchema#string> 	2

I would expect GLYCAN and COMPOUND to be misnomers of the matching KEGG subsets.

Non-Metabolites with CAS identifier

Note that a CAS identifier can also refer to mixtures, compound classes, etc.

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms: <http://purl.org/dc/terms/>
prefix xsd:     <http://www.w3.org/2001/XMLSchema#>

select distinct ?pathway ?mb str(?label) as ?name str(?identifier) as ?id 
where {
  ?mb dc:source "CAS"^^xsd:string ;
    rdfs:label ?label ;
    dcterms:identifier ?identifier ;
    dcterms:isPartOf ?pathway .
  FILTER NOT EXISTS { ?mb a wp:Metabolite }
} order by ?pathway

Run

Non-Metabolites with PubChem identifier

At the time of writing, this results in an empty set.

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms: <http://purl.org/dc/terms/>
prefix xsd:     <http://www.w3.org/2001/XMLSchema#>

select distinct ?pathway ?mb ?label ?identifier 
where {
  ?mb dc:source "PubChem-compound"^^xsd:string ;
    dcterms:identifier ?identifier ;
    dcterms:isPartOf ?pathway .
  OPTIONAL { ?mb rdfs:label ?label . }
  FILTER NOT EXISTS { ?mb a wp:Metabolite }
} order by ?pathway

Metabolites sometimes marked as DataNode@Type Metabolite

Based on label comparisons, we can find things that are labeled the same as a data node with the same label. Of course, this can give false positives, because genes can be incorrectly marked as metabolite in some pathway, but that is another SPARQL query.

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>
prefix xsd:     <http://www.w3.org/2001/XMLSchema#>

select ?pathway ?nonmb ?mb ?label
where {
  ?nonmb rdfs:label ?label .
  ?mb rdfs:label ?label .
  OPTIONAL { ?nonmb dcterms:isPartOf ?pathway . }
  FILTER ( ?nonmb != ?mb )
  FILTER NOT EXISTS { ?nonmb a wp:Metabolite }
  FILTER EXISTS { ?mb a wp:Metabolite }
  FILTER (!regex(str(?nonmb),  "noIdentifier", "i"))
  FILTER (!regex(str(?mb),  "noIdentifier", "i"))
}

Run

Metabolites with an identifier but undefined data source

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms: <http://purl.org/dc/terms/>
prefix xsd:     <http://www.w3.org/2001/XMLSchema#>

select distinct ?pathway ?mb ?identifier 
where {
  ?mb a wp:Metabolite ;
    dc:source ""^^xsd:string ;
    dc:identifier ?identifier ;
    dcterms:isPartOf ?pathway .
  FILTER (!isIRI(?identifier))
  FILTER (str(?identifier) != "")
} order by ?pathway

Run

Metabolites with a data source but no identifier

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms: <http://purl.org/dc/terms/>
prefix xsd:     <http://www.w3.org/2001/XMLSchema#>

select distinct ?pathway ?mb ?source 
where {
  ?mb a wp:Metabolite ;
    dcterms:identifier ""^^xsd:string ;
    dc:source ?source ;
    dcterms:isPartOf ?pathway .
  FILTER (str(?source) != "")
  FILTER (!regex(str(?pathway),  "internal.wikipathways.org", "i"))
} order by ?pathway

Run

Metabolites with too many labels

This is particularly caused by the metabolite URIs to be based on a non-existing identifier:

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select distinct count(?label) as ?count ?pathway ?mb 
where {
  ?mb a wp:Metabolite ;
    rdfs:label ?label ;
    dcterms:isPartOf ?pathway .
} order by desc(?count) ?pathway ?mb limit 410

Run

An example such entity with many labels and being both a metabolite, gene, complex, etc:

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>

select distinct str(?label) ?type
where {
  <http://bio2rdf.org/geneid:noIdentifier> a ?type ; rdfs:label ?label .
} order by ?label

Metabolites with an Entrez Gene identifier

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms: <http://purl.org/dc/terms/>
prefix xsd:     <http://www.w3.org/2001/XMLSchema#>

select distinct ?pathway ?mb ?label ?identifier 
where {
  ?mb a wp:Metabolite ;
    rdfs:label ?label ;
    dc:source "Entrez Gene"^^xsd:string ;
    dcterms:identifier ?identifier ;
    dcterms:isPartOf ?pathway .
  FILTER (str(?identifier) != "")
} order by ?pathway

Run

Metabolites as just Label

Metabolites may be marked up as DataNode but not types as Metabolite. Here are some examples: ATP, CO2, ADP, Phosphate, L-glutamate, and Cholesterol.

ATP

This example shows how to find them.

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>
prefix xsd:     <http://www.w3.org/2001/XMLSchema#>

select ?pathway ?source ?mb ?type
where {
  ?mb rdfs:label "ATP"@en .
  ?mb a ?type .
  OPTIONAL { ?mb dc:source ?source . }
  OPTIONAL { ?mb dcterms:isPartOf ?pathway . }
  FILTER NOT EXISTS { ?mb a wp:Metabolite . }
}

Metabolites also labeled as GeneProduct

Sometimes things are incorrectly marked as Metabolite, when they really are GeneProducts. We can list entities based on their label that are both annotated as Metabolite and as GeneProduct:

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>
prefix xsd:     <http://www.w3.org/2001/XMLSchema#>

select ?pathway ?mb ?gene ?label
where {
  ?gene rdfs:label ?label .
  ?mb rdfs:label ?label .
  OPTIONAL { ?mb dcterms:isPartOf ?pathway . }
  FILTER ( ?gene != ?mb )
  FILTER EXISTS { ?gene a wp:GeneProduct }
  FILTER EXISTS { ?mb a wp:Metabolite }
  FILTER (!regex(str(?mb),  "noIdentifier", "i"))
  FILTER (!regex(str(?gene),  "noIdentifier", "i"))
}

Actually, this query does not do what I want it to do, because the FILTER only removes things from the result list, but does still allow things with "noIdentifier" to hook up things, messing up this query if there is just one URI with noIdentifier with the same label :(

Labels which are also marked as metabolite

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>
prefix xsd:     <http://www.w3.org/2001/XMLSchema#>

select ?pathway ?labelNode str(?label1) as ?labelStr ?mb  str(?label2) as ?mbStr
where {
  ?labelNode a gpml:Label ;
    rdfs:label ?label1 ;
    dcterms:isPartOf ?pathway .
  ?mb a wp:Metabolite ;
    rdfs:label ?label2 .
  FILTER ( ?labelNode != ?mb )
  FILTER ( str(?label2) = str(?label1) )
  FILTER (!regex(str(?mb),  "noIdentifier", "i"))
  FILTER (!regex(str(?labelNode),  "noIdentifier", "i"))
} LIMIT 50 OFFSET 25

To get the most common such labels, use (though typically times out on Virtuoso 6.1):

prefix wp:      <http://vocabularies.wikipathways.org/wp#>
prefix rdfs:    <http://www.w3.org/2000/01/rdf-schema#>
prefix dcterms:  <http://purl.org/dc/terms/>
prefix xsd:     <http://www.w3.org/2001/XMLSchema#>

select str(?label1) as ?labelStr count(?labelNode) as ?count
where {
  ?labelNode a gpml:Label ;
    rdfs:label ?label1 .
  ?mb a wp:Metabolite ;
    rdfs:label ?label2 .
  FILTER ( ?labelNode != ?mb )
  FILTER ( str(?label2) = str(?label1) )
  FILTER (!regex(str(?mb),  "noIdentifier", "i"))
  FILTER (!regex(str(?labelNode),  "noIdentifier", "i"))
} order by desc(?count)
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