{
  "version": "https://jsonfeed.org/version/1.1",
  "title": "chem-bla-ics",
  "description": "Chemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.",
  "home_page_url": "https://chem-bla-ics.linkedchemistry.info/",
  "feed_url": "https://chem-bla-ics.linkedchemistry.info/2007/11/26/metabolomics-workflows-in-taverna.json",
  "icon": "https://chem-bla-ics.linkedchemistry.info/assets/images/chem-bla-ics_logo.png",
  "language": "en",
  "authors": [
    {
      "name": "Egon Willighagen",
      "url": "https://orcid.org/0000-0001-7542-0286",
      "_orcid": "0000-0001-7542-0286"
    }
  ],
  "items": [

    {
      "id": "https://doi.org/10.59350/xxceb-3gc32",
      "url": "https://chem-bla-ics.linkedchemistry.info/2007/11/26/metabolomics-workflows-in-taverna.html",
      "title": "Metabolomics workflows in Taverna",
      "content_html": "<p>My current jobs description is to speed up metabolomics data analysis, and finally got around to making a first\nrelevant workflow for <a href=\"http://taverna.sf.net/\">Taverna</a>, using the\n<a href=\"http://www.chemspider.com/blog/?p=260\">webservices just posted over at ChemSpider</a>:</p>\n\n<p><img src=\"/assets/images/chemspiderWorkflow.png\" alt=\"\" /></p>\n\n<p>I uploaded the <a href=\"http://myexperiment.org/workflows/97\">source to MyExperiment</a>, so anyway can play with it.\nThere is much to improve, such as using <a href=\"http://cdk-taverna.de/\">CDK-Taverna</a> for further analysis of the results.</p>\n\n<p>I am not sure if opening the workflow in your Taverna installation will automatically set up the WDSL scavenger\nfor the <a href=\"http://www.chemspider.com/MassSpecAPI.asmx\">ChemSpider services</a>, which are available in a HTTP version too,\nbtw. If not, right click on the <em>Available Processors</em> folder, and pick <em>Add new WDSL scavenger</em>… and point it to the\nURL <em>http://www.chemspider.com/MassSpecAPI.asmx?WSDL</em>. The result should look like:</p>\n\n<p><img src=\"/assets/images/chemspiderWorkflow1.png\" alt=\"\" /></p>\n\n<p>Oh, and please note this comment:</p>\n\n<blockquote>\n  <p>These services are offered free of charge to our users during this period of testing, validation and feedback. Some of\nthese services will be made available commercially in the future and we are proactively informing you of our intention to\ndo this. It is likely that these services will remain available to academia at no charge. Please contact us at\nfeedbackATchemspiderDOTcom with feedback and questions.</p>\n</blockquote>\n\n<p>So, I do not know when my workflow will stop working.</p>",
      "summary": "My current jobs description is to speed up metabolomics data analysis, and finally got around to making a first relevant workflow for Taverna, using the webservices just posted over at ChemSpider:",
      "image": "https://chem-bla-ics.linkedchemistry.info/assets/images/chemspiderWorkflow.png",
      "date_published": "2007-11-26T00:00:00+00:00",
      "date_modified": "2007-11-26T00:00:00+00:00",
      "tags": ["taverna","chemspider","metabolomics"],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}