{
  "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/2009/03/04/open-nmr-data-raw-curves-and-annotated.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/cxds4-qnq95",
      "url": "https://chem-bla-ics.linkedchemistry.info/2009/03/04/open-nmr-data-raw-curves-and-annotated.html",
      "title": "Open NMR data: raw curves and annotated peak lists",
      "content_html": "<p>Games are known to trigger technical innovation. But recently it also triggered innovation on open chemical databases. Jean-Claude\n<a href=\"http://usefulchem.blogspot.com/2009/03/spectral-game-update.html\">reported</a>:</p>\n\n<blockquote>\n  <p>We are very excited by what we have put together so far. There are currently 457 H NMR, 389 C NMR, 11 IR and 29 NIR spectra. This\nis only possible because of people who submitted their spectra to ChemSpider as Open Data - please keep uploading!</p>\n</blockquote>\n\n<p>Now, the <a href=\"http://nmrshiftdb.org/\">NMRShiftDB</a> also hosts quite a number of NMR spectra, and I have a hobby to submit spectra,\nparticularly for rare nuclei. In particular, I think it is fun to to have as many as possible structures which have spectra for\nall the nuclei in that structure. <a href=\"http://en.wikipedia.org/wiki/Benzene\">Benzene</a> is a simple example for which NMR spectra are\navailable for all nuclei (see <a href=\"http://nmrshiftdb.chemie.uni-mainz.de/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/7901\">this entry</a>).</p>\n\n<p>Now, the main difference between the NMRShiftDB and <a href=\"http://www.chemspider.com/\">ChemSpider</a> spectral data is the the first are annotated\npeak lists (each shift is assigned to an atom), and the latter are full, but unannotated, spectral curves. So, there are quite a few\nthings you could do here. For example, see which structures which NMR curves are not yet annotated in NMRShiftDB.\n<a href=\"http://www.chemspider.com/blog/\">Antony</a> pointed me to <a href=\"http://www.chemspider.com/spectra.aspx\">this page</a> which is an overview\nof all spectral data in ChemSpider, but that page is difficult to machine process. Partly, because it is a mix of Open and\nProprietary data, and partly because it uses JavaScript to navigate the table. (BTW, RDF interfaces to both resources would\nbe much more helpful, and simply allow me to query all molecules which have a spectrum which is Open, and which is not found\nin the NMRShiftDB. I am working on a RDF interface to NMRShiftDB.)</p>\n\n<p>Antony also <a href=\"http://usefulchem.blogspot.com/2009/03/spectral-game-update.html#c6864087472599346745\">asked</a> me to advertise the\noption to upload Open spectral curves to ChemSpider. So, hereby. However, I really do hope ChemSpider will make it easier for\nothers to reuse all the Open Data, as having to machine browsing the linked HTML interface is a waste of ChemSpider computing\nresources.</p>\n\n<p><strong>Update</strong>: the game is now available from <a href=\"http://spectralgame.com/\">spectralgame.com</a>.</p>",
      "summary": "Games are known to trigger technical innovation. But recently it also triggered innovation on open chemical databases. Jean-Claude reported:",
      
      "date_published": "2009-03-04T00:00:00+00:00",
      "date_modified": "2009-03-04T00:00:00+00:00",
      "tags": ["opendata","chemspider","nmr","nmrshiftdb"],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}