Workflow Entry: Download from ChemSpider using Accurate Mass revised

Created at: 11/06/08 @ 12:13:37 Last updated: 11/06/08 @ 12:16:28

Version 1 (of 1)

Version created on: 11/06/08 @ 12:13:36 by: Michael Gerlich | Revision comments Expand

Last edited on: 11/06/08 @ 12:15:21 by: Michael Gerlich

Title: Download from ChemSpider using Accurate Mass revised

Type: Taverna 1

Preview

(Click on the image to get the full size)

Download Scalable Diagram (SVG)

Description

updated version of Download from ChemSpider using Accurate Mass to make use of the new ChemSpider services

Download

Download Workflow File/Package (SCUFL)

Run

Run this Workflow in the Taverna Workbench...

Option 1:

Launch in Taverna

Note: you need to have both the WHIP Launcher and the Taverna myExperiment/WHIP plugin installed on your machine for this to work. See here for information.

Option 2:

Copy and paste this link into File > 'Open workflow location...'
http://www.myexperiment.org/workflows/239/download?version=1
[ More Info Expand ]

Workflow Components

Inputs (3)

Name	Description
Accurate_Mass	exact mass to search for example: 273.3
Mass_Range	mass range +/- example: 0.01
Security_Token	security token from ChemSpider get your own by registering at http://www.chemspider.com

Processors (5)

Name	Type	Description
parametersXML2	local
parametersXML	local
parametersXML1	local
GetExtendedCompoundInfoArray	arbitrarywsdl	Get array of extended record details by an array of CSIDs. Security token is required to get access to this service.
SearchByMass2	arbitrarywsdl	Search ChemSpider compounds by mass +/- range.

Outputs (2)

Name	Description
SBM2_Output	retrieves all CSID's found by SearchByMass2-service note: currently it occurs that not all CSID's that have been found also have an extended compound info
CompundDetails	chemical compound details according to CSID's retrieved from query

Links (9)

Sink	Source
parametersXML:mass	Accurate_Mass
parametersXML:range	Mass_Range
parametersXML2:input	SearchByMass2:parameters
parametersXML1:token	Security_Token
GetExtendedCompoundInfoArray:parameters	parametersXML1:output
parametersXML1:CSIDs	parametersXML2:SearchByMass2Result
SearchByMass2:parameters	parametersXML:output
CompundDetails	GetExtendedCompoundInfoArray:parameters
SBM2_Output	SearchByMass2:parameters