MassSpecAPI

168

Service version0.0.1.20081105

Contributor URLhttp://www.chemspider.com/MassSpecAPI.asmx

WSDL URLhttp://www.chemspider.com/MassSpecAPI.asmx?WSDL PASSED

Services for mass spectrometry.

A description of the WSDL service:

MassSpecAPI

Namespace: http://www.chemspider.com/

Proudly Provided by the ChemSpider Team

Welcome to the ChemSpider Web Services for Mass Spectrometry. These services are offered free of charge to our users during this period of testing, validation and feedback. Some of these services will be made available commercially in the future and we are proactively informing you of our intention to do this. It is likely that these services will remain available to academia at no charge.

Some of the web service operations listed here require a "Security Token". To obtain a token please complete the registration process and visit your Profile page. Your Security Token is listed there.

Please send all feedback to development-at-chemspider-dot-com

Port: MassSpecAPISoap
Location: http://www.chemspider.com/MassSpecAPI.asmx
Protocol: http://schemas.xmlsoap.org/soap/http
Default Style:

Operations

GetDatabases

Get the list of datasources in ChemSpider.

SOAP Action: http://www.chemspider.com/GetDatabases
Input Message: GetDatabasesSoapIn
- parameters
  - GetDatabases type
Output Message: GetDatabasesSoapOut
- parameters
  - GetDatabasesResponse type
    - GetDatabasesResult type ArrayOfString
      - string type string

SearchByMass

Search ChemSpider compounds by mass +/- range within specified datasources list. This operation is deprecated and will be removed soon - use SearchByMassAsync instead.

SOAP Action: http://www.chemspider.com/SearchByMass
Input Message: SearchByMassSoapIn
- parameters
  - SearchByMass type
    - mass type double
    - range type double
    - dbs type ArrayOfString
      - string type string
Output Message: SearchByMassSoapOut
- parameters
  - SearchByMassResponse type
    - SearchByMassResult type ArrayOfString
      - string type string

SearchByMass2

Search ChemSpider compounds by mass +/- range.

SOAP Action: http://www.chemspider.com/SearchByMass2
Input Message: SearchByMass2SoapIn
- parameters
  - SearchByMass2 type
    - mass type double
    - range type double
Output Message: SearchByMass2SoapOut
- parameters
  - SearchByMass2Response type
    - SearchByMass2Result type ArrayOfString
      - string type string

SearchByFormula

Search ChemSpider compounds by molecular formula within specified datasources list. This operation is deprecated and will be removed soon - use SearchByFormulaAsync instead.

SOAP Action: http://www.chemspider.com/SearchByFormula
Input Message: SearchByFormulaSoapIn
- parameters
  - SearchByFormula type
    - formula type string
    - dbs type ArrayOfString
      - string type string
Output Message: SearchByFormulaSoapOut
- parameters
  - SearchByFormulaResponse type
    - SearchByFormulaResult type ArrayOfString
      - string type string

SearchByFormula2

Search ChemSpider compounds by molecular formula.

SOAP Action: http://www.chemspider.com/SearchByFormula2
Input Message: SearchByFormula2SoapIn
- parameters
  - SearchByFormula2 type
    - formula type string
Output Message: SearchByFormula2SoapOut
- parameters
  - SearchByFormula2Response type
    - SearchByFormula2Result type ArrayOfString
      - string type string

GetRecordMol

Returns ChemSpider record in MOL format or empty string in case of failure. cacl3d parameter specifies if 3D coordinates should be calculated before returning record data. Security token is required to get access to this service.

SOAP Action: http://www.chemspider.com/GetRecordMol
Input Message: GetRecordMolSoapIn
- parameters
  - GetRecordMol type
    - csid type string
    - calc3d type boolean
    - token type string
Output Message: GetRecordMolSoapOut
- parameters
  - GetRecordMolResponse type
    - GetRecordMolResult type string

GetCompressedRecordsSdf

Return SDF containing records found by asynchronous search operation. Security token associated with 'Service Subscriber' role is required to get access to this operation.

SOAP Action: http://www.chemspider.com/GetCompressedRecordsSdf
Input Message: GetCompressedRecordsSdfSoapIn
- parameters
  - GetCompressedRecordsSdf type
    - rid type string
    - token type string
    - eComp type ECompression
      - restriction type string
Output Message: GetCompressedRecordsSdfSoapOut
- parameters
  - GetCompressedRecordsSdfResponse type
    - GetCompressedRecordsSdfResult type base64Binary

GetRecordsSdf

Return SDF containing records found by asynchronous search operation. Security token associated with 'Service Subscriber' role is required to get access to this operation.

SOAP Action: http://www.chemspider.com/GetRecordsSdf
Input Message: GetRecordsSdfSoapIn
- parameters
  - GetRecordsSdf type
    - rid type string
    - token type string
Output Message: GetRecordsSdfSoapOut
- parameters
  - GetRecordsSdfResponse type
    - GetRecordsSdfResult type string

GetExtendedCompoundInfo

Get extended record details by CSID. Security token is required to get access to this service.

SOAP Action: http://www.chemspider.com/GetExtendedCompoundInfo
Input Message: GetExtendedCompoundInfoSoapIn
- parameters
  - GetExtendedCompoundInfo type
    - CSID type int
    - token type string
Output Message: GetExtendedCompoundInfoSoapOut
- parameters
  - GetExtendedCompoundInfoResponse type
    - GetExtendedCompoundInfoResult type ExtendedCompoundInfo
      - CSID type int
      - MF type string
      - SMILES type string
      - InChI type string
      - InChIKey type string
      - AverageMass type double
      - MolecularWeight type double
      - MonoisotopicMass type double
      - NominalMass type double
      - ALogP type double
      - XLogP type double
      - CommonName type string

GetExtendedCompoundInfoArray

Get array of extended record details by an array of CSIDs. Security token is required to get access to this service.

SOAP Action: http://www.chemspider.com/GetExtendedCompoundInfoArray
Input Message: GetExtendedCompoundInfoArraySoapIn
- parameters
  - GetExtendedCompoundInfoArray type
    - CSIDs type ArrayOfInt
      - int type int
    - token type string
Output Message: GetExtendedCompoundInfoArraySoapOut
- parameters
  - GetExtendedCompoundInfoArrayResponse type
    - GetExtendedCompoundInfoArrayResult type ArrayOfExtendedCompoundInfo
      - ExtendedCompoundInfo type ExtendedCompoundInfo
        CSID type int
        MF type string
        SMILES type string
        InChI type string
        InChIKey type string
        AverageMass type double
        MolecularWeight type double
        MonoisotopicMass type double
        NominalMass type double
        ALogP type double
        XLogP type double
        CommonName type string

SearchByMassAsync

Search ChemSpider compounds by mass +/- range within specified datasources list. Security token is required to get access to this service.

SOAP Action: http://www.chemspider.com/SearchByMassAsync
Input Message: SearchByMassAsyncSoapIn
- parameters
  - SearchByMassAsync type
    - mass type double
    - range type double
    - dbs type ArrayOfString
      - string type string
    - token type string
Output Message: SearchByMassAsyncSoapOut
- parameters
  - SearchByMassAsyncResponse type
    - SearchByMassAsyncResult type string

SearchByFormulaAsync

Search ChemSpider compounds by molecular formula within specified datasources list. Security token is required to get access to this service.

SOAP Action: http://www.chemspider.com/SearchByFormulaAsync
Input Message: SearchByFormulaAsyncSoapIn
- parameters
  - SearchByFormulaAsync type
    - formula type string
    - dbs type ArrayOfString
      - string type string
    - token type string
Output Message: SearchByFormulaAsyncSoapOut
- parameters
  - SearchByFormulaAsyncResponse type
    - SearchByFormulaAsyncResult type string

Port: MassSpecAPISoap12
Location: http://www.chemspider.com/MassSpecAPI.asmx
Protocol: http://schemas.xmlsoap.org/soap/http
Default Style:

Operations

GetDatabases

Get the list of datasources in ChemSpider.

SOAP Action: http://www.chemspider.com/GetDatabases
Input Message: GetDatabasesSoapIn
- parameters
  - GetDatabases type
Output Message: GetDatabasesSoapOut
- parameters
  - GetDatabasesResponse type
    - GetDatabasesResult type ArrayOfString
      - string type string

SearchByMass

Search ChemSpider compounds by mass +/- range within specified datasources list. This operation is deprecated and will be removed soon - use SearchByMassAsync instead.

SOAP Action: http://www.chemspider.com/SearchByMass
Input Message: SearchByMassSoapIn
- parameters
  - SearchByMass type
    - mass type double
    - range type double
    - dbs type ArrayOfString
      - string type string
Output Message: SearchByMassSoapOut
- parameters
  - SearchByMassResponse type
    - SearchByMassResult type ArrayOfString
      - string type string

SearchByMass2

Search ChemSpider compounds by mass +/- range.

SOAP Action: http://www.chemspider.com/SearchByMass2
Input Message: SearchByMass2SoapIn
- parameters
  - SearchByMass2 type
    - mass type double
    - range type double
Output Message: SearchByMass2SoapOut
- parameters
  - SearchByMass2Response type
    - SearchByMass2Result type ArrayOfString
      - string type string

SearchByFormula

Search ChemSpider compounds by molecular formula within specified datasources list. This operation is deprecated and will be removed soon - use SearchByFormulaAsync instead.

SOAP Action: http://www.chemspider.com/SearchByFormula
Input Message: SearchByFormulaSoapIn
- parameters
  - SearchByFormula type
    - formula type string
    - dbs type ArrayOfString
      - string type string
Output Message: SearchByFormulaSoapOut
- parameters
  - SearchByFormulaResponse type
    - SearchByFormulaResult type ArrayOfString
      - string type string

SearchByFormula2

Search ChemSpider compounds by molecular formula.

SOAP Action: http://www.chemspider.com/SearchByFormula2
Input Message: SearchByFormula2SoapIn
- parameters
  - SearchByFormula2 type
    - formula type string
Output Message: SearchByFormula2SoapOut
- parameters
  - SearchByFormula2Response type
    - SearchByFormula2Result type ArrayOfString
      - string type string

GetRecordMol

SOAP Action: http://www.chemspider.com/GetRecordMol
Input Message: GetRecordMolSoapIn
- parameters
  - GetRecordMol type
    - csid type string
    - calc3d type boolean
    - token type string
Output Message: GetRecordMolSoapOut
- parameters
  - GetRecordMolResponse type
    - GetRecordMolResult type string

GetCompressedRecordsSdf

Return SDF containing records found by asynchronous search operation. Security token associated with 'Service Subscriber' role is required to get access to this operation.

SOAP Action: http://www.chemspider.com/GetCompressedRecordsSdf
Input Message: GetCompressedRecordsSdfSoapIn
- parameters
  - GetCompressedRecordsSdf type
    - rid type string
    - token type string
    - eComp type ECompression
      - restriction type string
Output Message: GetCompressedRecordsSdfSoapOut
- parameters
  - GetCompressedRecordsSdfResponse type
    - GetCompressedRecordsSdfResult type base64Binary

GetRecordsSdf

Return SDF containing records found by asynchronous search operation. Security token associated with 'Service Subscriber' role is required to get access to this operation.

SOAP Action: http://www.chemspider.com/GetRecordsSdf
Input Message: GetRecordsSdfSoapIn
- parameters
  - GetRecordsSdf type
    - rid type string
    - token type string
Output Message: GetRecordsSdfSoapOut
- parameters
  - GetRecordsSdfResponse type
    - GetRecordsSdfResult type string

GetExtendedCompoundInfo

Get extended record details by CSID. Security token is required to get access to this service.

SOAP Action: http://www.chemspider.com/GetExtendedCompoundInfo
Input Message: GetExtendedCompoundInfoSoapIn
- parameters
  - GetExtendedCompoundInfo type
    - CSID type int
    - token type string
Output Message: GetExtendedCompoundInfoSoapOut
- parameters
  - GetExtendedCompoundInfoResponse type
    - GetExtendedCompoundInfoResult type ExtendedCompoundInfo
      - CSID type int
      - MF type string
      - SMILES type string
      - InChI type string
      - InChIKey type string
      - AverageMass type double
      - MolecularWeight type double
      - MonoisotopicMass type double
      - NominalMass type double
      - ALogP type double
      - XLogP type double
      - CommonName type string

GetExtendedCompoundInfoArray

Get array of extended record details by an array of CSIDs. Security token is required to get access to this service.

SOAP Action: http://www.chemspider.com/GetExtendedCompoundInfoArray
Input Message: GetExtendedCompoundInfoArraySoapIn
- parameters
  - GetExtendedCompoundInfoArray type
    - CSIDs type ArrayOfInt
      - int type int
    - token type string
Output Message: GetExtendedCompoundInfoArraySoapOut
- parameters
  - GetExtendedCompoundInfoArrayResponse type
    - GetExtendedCompoundInfoArrayResult type ArrayOfExtendedCompoundInfo
      - ExtendedCompoundInfo type ExtendedCompoundInfo
        CSID type int
        MF type string
        SMILES type string
        InChI type string
        InChIKey type string
        AverageMass type double
        MolecularWeight type double
        MonoisotopicMass type double
        NominalMass type double
        ALogP type double
        XLogP type double
        CommonName type string

SearchByMassAsync

Search ChemSpider compounds by mass +/- range within specified datasources list. Security token is required to get access to this service.

SOAP Action: http://www.chemspider.com/SearchByMassAsync
Input Message: SearchByMassAsyncSoapIn
- parameters
  - SearchByMassAsync type
    - mass type double
    - range type double
    - dbs type ArrayOfString
      - string type string
    - token type string
Output Message: SearchByMassAsyncSoapOut
- parameters
  - SearchByMassAsyncResponse type
    - SearchByMassAsyncResult type string

SearchByFormulaAsync

Search ChemSpider compounds by molecular formula within specified datasources list. Security token is required to get access to this service.

SOAP Action: http://www.chemspider.com/SearchByFormulaAsync
Input Message: SearchByFormulaAsyncSoapIn
- parameters
  - SearchByFormulaAsync type
    - formula type string
    - dbs type ArrayOfString
      - string type string
    - token type string
Output Message: SearchByFormulaAsyncSoapOut
- parameters
  - SearchByFormulaAsyncResponse type
    - SearchByFormulaAsyncResult type string

Port: MassSpecAPIHttpGet
Location: http://www.chemspider.com/MassSpecAPI.asmx
Protocol:
Default Style:

Operations

GetDatabases

Get the list of datasources in ChemSpider.

SOAP Action:
Input Message: GetDatabasesHttpGetIn
Output Message: GetDatabasesHttpGetOut
- Body
  - ArrayOfString type ArrayOfString
    - string type string

SearchByMass2

Search ChemSpider compounds by mass +/- range.

SOAP Action:
Input Message: SearchByMass2HttpGetIn
- mass
  - string
- range
  - string
Output Message: SearchByMass2HttpGetOut
- Body
  - ArrayOfString type ArrayOfString
    - string type string

SearchByFormula2

Search ChemSpider compounds by molecular formula.

SOAP Action:
Input Message: SearchByFormula2HttpGetIn
- formula
  - string
Output Message: SearchByFormula2HttpGetOut
- Body
  - ArrayOfString type ArrayOfString
    - string type string

GetRecordMol

SOAP Action:
Input Message: GetRecordMolHttpGetIn
- csid
  - string
- calc3d
  - string
- token
  - string
Output Message: GetRecordMolHttpGetOut
- Body
  - string type string

GetCompressedRecordsSdf

Return SDF containing records found by asynchronous search operation. Security token associated with 'Service Subscriber' role is required to get access to this operation.

SOAP Action:
Input Message: GetCompressedRecordsSdfHttpGetIn
- rid
  - string
- token
  - string
- eComp
  - string
Output Message: GetCompressedRecordsSdfHttpGetOut
- Body
  - base64Binary type base64Binary

GetRecordsSdf

Return SDF containing records found by asynchronous search operation. Security token associated with 'Service Subscriber' role is required to get access to this operation.

SOAP Action:
Input Message: GetRecordsSdfHttpGetIn
- rid
  - string
- token
  - string
Output Message: GetRecordsSdfHttpGetOut
- Body
  - string type string

GetExtendedCompoundInfo

Get extended record details by CSID. Security token is required to get access to this service.

SOAP Action:
Input Message: GetExtendedCompoundInfoHttpGetIn
- CSID
  - string
- token
  - string
Output Message: GetExtendedCompoundInfoHttpGetOut
- Body
  - ExtendedCompoundInfo type ExtendedCompoundInfo
    - CSID type int
    - MF type string
    - SMILES type string
    - InChI type string
    - InChIKey type string
    - AverageMass type double
    - MolecularWeight type double
    - MonoisotopicMass type double
    - NominalMass type double
    - ALogP type double
    - XLogP type double
    - CommonName type string

GetExtendedCompoundInfoArray

Get array of extended record details by an array of CSIDs. Security token is required to get access to this service.

SOAP Action:
Input Message: GetExtendedCompoundInfoArrayHttpGetIn
- CSIDs
  - StringArray
- token
  - string
Output Message: GetExtendedCompoundInfoArrayHttpGetOut
- Body
  - ArrayOfExtendedCompoundInfo type ArrayOfExtendedCompoundInfo
    - ExtendedCompoundInfo type ExtendedCompoundInfo
      - CSID type int
      - MF type string
      - SMILES type string
      - InChI type string
      - InChIKey type string
      - AverageMass type double
      - MolecularWeight type double
      - MonoisotopicMass type double
      - NominalMass type double
      - ALogP type double
      - XLogP type double
      - CommonName type string

Port: MassSpecAPIHttpPost
Location: http://www.chemspider.com/MassSpecAPI.asmx
Protocol:
Default Style:

Operations

GetDatabases

Get the list of datasources in ChemSpider.

SOAP Action:
Input Message: GetDatabasesHttpPostIn
Output Message: GetDatabasesHttpPostOut
- Body
  - ArrayOfString type ArrayOfString
    - string type string

SearchByMass2

Search ChemSpider compounds by mass +/- range.

SOAP Action:
Input Message: SearchByMass2HttpPostIn
- mass
  - string
- range
  - string
Output Message: SearchByMass2HttpPostOut
- Body
  - ArrayOfString type ArrayOfString
    - string type string

SearchByFormula2

Search ChemSpider compounds by molecular formula.

SOAP Action:
Input Message: SearchByFormula2HttpPostIn
- formula
  - string
Output Message: SearchByFormula2HttpPostOut
- Body
  - ArrayOfString type ArrayOfString
    - string type string

GetRecordMol

SOAP Action:
Input Message: GetRecordMolHttpPostIn
- csid
  - string
- calc3d
  - string
- token
  - string
Output Message: GetRecordMolHttpPostOut
- Body
  - string type string

GetCompressedRecordsSdf

Return SDF containing records found by asynchronous search operation. Security token associated with 'Service Subscriber' role is required to get access to this operation.

SOAP Action:
Input Message: GetCompressedRecordsSdfHttpPostIn
- rid
  - string
- token
  - string
- eComp
  - string
Output Message: GetCompressedRecordsSdfHttpPostOut
- Body
  - base64Binary type base64Binary

GetRecordsSdf

Return SDF containing records found by asynchronous search operation. Security token associated with 'Service Subscriber' role is required to get access to this operation.

SOAP Action:
Input Message: GetRecordsSdfHttpPostIn
- rid
  - string
- token
  - string
Output Message: GetRecordsSdfHttpPostOut
- Body
  - string type string

GetExtendedCompoundInfo

Get extended record details by CSID. Security token is required to get access to this service.

SOAP Action:
Input Message: GetExtendedCompoundInfoHttpPostIn
- CSID
  - string
- token
  - string
Output Message: GetExtendedCompoundInfoHttpPostOut
- Body
  - ExtendedCompoundInfo type ExtendedCompoundInfo
    - CSID type int
    - MF type string
    - SMILES type string
    - InChI type string
    - InChIKey type string
    - AverageMass type double
    - MolecularWeight type double
    - MonoisotopicMass type double
    - NominalMass type double
    - ALogP type double
    - XLogP type double
    - CommonName type string

GetExtendedCompoundInfoArray

Get array of extended record details by an array of CSIDs. Security token is required to get access to this service.

SOAP Action:
Input Message: GetExtendedCompoundInfoArrayHttpPostIn
- CSIDs
  - StringArray
- token
  - string
Output Message: GetExtendedCompoundInfoArrayHttpPostOut
- Body
  - ArrayOfExtendedCompoundInfo type ArrayOfExtendedCompoundInfo
    - ExtendedCompoundInfo type ExtendedCompoundInfo
      - CSID type int
      - MF type string
      - SMILES type string
      - InChI type string
      - InChIKey type string
      - AverageMass type double
      - MolecularWeight type double
      - MonoisotopicMass type double
      - NominalMass type double
      - ALogP type double
      - XLogP type double
      - CommonName type string

WSDL Changes

Date	Description of Changes
8th April 2009	First Snapshot
5th May 2009	An operation named GetCompressedRecordsSdf has been added. An operation named GetRecordsSdf has been added. An operation named GetCompressedRecordsSdf has been added. An operation named GetRecordsSdf has been added. An operation named GetCompressedRecordsSdf has been added. An operation named GetRecordsSdf has been added. An operation named GetCompressedRecordsSdf has been added. An operation named GetRecordsSdf has been added.

Submitted by egonw on Wed, 11/05/2008 - 14:39