We made our web services available with the intention that third parties might take advantage of the capabilities. Waters recently integrated our MassSpecAPI web service to their MarkerLynx software.

To perform an online search of the ChemSpider database the user can set up a series of specific databases they might want to search. In the figure below the user has selected the Human Metabolome Database, Lipidmaps and the KEGG database.

waters1.pngSearches of the selected series of ChemSpider subset databases can be made based on either mass or elemental composition and returns the compound name in the ID column and retains the link to the ChemSpider ID.

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ChemSpider records can then be viewed by clicking on the View Hit Details. The chemical structure and associated information can then be reviewed online.

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Web-Service_Integrations of this type have started to expand in number and you can expect to see others appearing very shortly.

Stumble it!

2 Responses to “Waters Develop Integration to ChemSpider Using Web Services”

  1. Edwin Madala says:

    Hi there.

    We are also trying to do some identification using this approach and unfortunately our display tab does not show the option of online databse, it only shows the local one. Our computer is connected to the internet but still we dont get access to the onlide databse, someone even suggested that maybe is due to firewalls which blocks access to the website and please advise which wedpage “site” should be removed off the firewalls. Could you please help in this regard
    Edwin, Republic of South Africa

  2. Aileen Day says:

    Could you email us at chemspiderdev@rsc.org and we can ask you more questions about exactly what you’re doing to try and fix the problem.
    Thanks,
    Aileen

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