{
  "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/2009/09/05/nmrshiftdb-rdf-2-some-statistics.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/10.59350/3afny-p1c44",
      "url": "https://chem-bla-ics.linkedchemistry.info/2009/09/05/nmrshiftdb-rdf-2-some-statistics.html",
      "title": "NMRShiftDB RDF #2: Some statistics",
      "content_html": "<p>This morning I had some more fun, and since the <a href=\"http://www.ebi.ac.uk/nmrshiftdb/nmrshiftdbhtml/statistics.html\">statistics</a> view on the\n<a href=\"http://www.nmrshiftdb.org/\">NMRShiftDB</a> server is down, I though I could recalculate the statistics myself. Because the current RDF\nversion of the data does not include all information yet, I cannot reproduce all of them. On the other hand, I can determine some other\ninteresting statistics.</p>\n\n<h2 id=\"spectra-per-spectrum-type\">Spectra per spectrum type</h2>\n\n<p>One of the statistics given in the aforementioned page is the number of spectra per nuclei. This can be recalculated with the following SPARQL:</p>\n\n<script src=\"https://gist.github.com/181315.js\"></script>\n\n<p>The results for the 1.3.3 release are:</p>\n\n<table>\n  <thead>\n    <tr>\n      <th>nucleus</th>\n      <th>count</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <td>13C</td>\n      <td>21958</td>\n    </tr>\n    <tr>\n      <td>1H</td>\n      <td>3031</td>\n    </tr>\n    <tr>\n      <td>11B</td>\n      <td>326</td>\n    </tr>\n    <tr>\n      <td>17O</td>\n      <td>131</td>\n    </tr>\n    <tr>\n      <td>15N</td>\n      <td>79</td>\n    </tr>\n    <tr>\n      <td>195Pt</td>\n      <td>68</td>\n    </tr>\n    <tr>\n      <td>19F</td>\n      <td>50</td>\n    </tr>\n    <tr>\n      <td>31P</td>\n      <td>38</td>\n    </tr>\n    <tr>\n      <td>73Ge</td>\n      <td>18</td>\n    </tr>\n    <tr>\n      <td>33S</td>\n      <td>8</td>\n    </tr>\n    <tr>\n      <td>29Si</td>\n      <td>5</td>\n    </tr>\n  </tbody>\n</table>\n\n<p>I am a bit surprised by the count for the silicon NMR spectra, as I would have thought I alone had entered more than just five.</p>\n\n<h2 id=\"molecules-with-the-most-spectra\">Molecules with the most spectra</h2>\n\n<p>It turns out that the molecules have in the 1.3.3 NMRShiftDB release at most 7 spectra, as I can calculate with:</p>\n\n<script src=\"https://gist.github.com/181324.js\"></script>\n\n<p>That is going to change, as the paper I am digitizing now (doi:<a href=\"http://dx.doi.org/10.1021/jo971176v\">10.1021/jo971176v</a>) has carbon and\nhydrogen NMR spectra for 7 solvents for each compound :) It should be possible to summarize the number of molecules for each number of\nspectra per molecule, but did not manage to get this SPARQL to work out well.</p>\n\n<p>BTW, did you know you can find reprint PDFs of a paper (if any; this one happens to have a <a href=\"http://ccc.chem.pitt.edu/wipf/Web/4505.pdf\">PDF copy</a>)\nwith Google using the title in quotes and <code class=\"language-plaintext highlighter-rouge\">filetype:pdf</code>? Try <a href=\"http://www.google.com/search?hl=en&amp;&amp;as_epq=NMR+Chemical+Shifts+of+Common+Laboratory+Solvents+as+Trace+Impurities+&amp;as_oq=&amp;as_eq=&amp;num=10&amp;lr=&amp;as_filetype=pdf&amp;ft=i&amp;as_sitesearch=&amp;as_qdr=all&amp;as_rights=&amp;as_occt=any&amp;cr=&amp;as_nlo=&amp;as_nhi=&amp;safe=images\">this query</a>.\nThe top hit was molecule 10016314 (<a href=\"http://pele.farmbio.uu.se/nmrshiftdb/?moleculeId=10016314\">RDF</a>), which has 4 <sup>13</sup>C\nspectra, one <sup>15</sup>N and two proton NMR spectra.</p>\n\n<h2 id=\"molecules-with-the-most-different-nuclei\">Molecules with the most different nuclei</h2>\n\n<p>In the first query, we already save saw in the first SPARQL, there are 11 different nuclei in the database, though carbon and\nhydrogen are by far the most abundant spectra. I like diversity, so one statistic I find interesting, is the molecules which\nhave spectra with the most different nuclei. This is done with the query:</p>\n\n<script src=\"https://gist.github.com/181326.js\"></script>\n\n<p>It shows that molecule 10023801 (<a href=\"http://pele.farmbio.uu.se/nmrshiftdb/?moleculeId=10023801\">RDF</a>) has 5 different NMR types:\n<sup>13</sup>C spectra, one <sup>15</sup>N, <sup>29</sup>Si spectra, one <sup>17</sup>O, and <sup>1</sup>H spectra. Unfortunately,\nthe compound also has chlorines, so it disqualifies as molecule for which NMR spectra are available for all its elements.</p>\n\n<h4>References</h4>\n<div class=\"csl-bib-body\">\n    <div class=\"csl-entry\">Gottlieb, H. E., Kotlyar, V., &#38; Nudelman, A. (1997). NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities. <i>The Journal of Organic Chemistry</i>, <i>62</i>(21), 7512–7515. https://doi.org/10.1021/jo971176v <a href=\"https://doi.org/10.1021/jo971176v\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1021/jo971176v\">Scholia</a></div>\n  </div>",
      "summary": "This morning I had some more fun, and since the statistics view on the NMRShiftDB server is down, I though I could recalculate the statistics myself. Because the current RDF version of the data does not include all information yet, I cannot reproduce all of them. On the other hand, I can determine some other interesting statistics.",
      
      "date_published": "2009-09-05T00:00:00+00:00",
      "date_modified": "2009-09-05T00:00:00+00:00",
      "tags": ["nmrshiftdb","sparql"],
      "_references": [
        
          
          
            { "url": "https://doi.org/10.1021/jo971176v", "doi": "10.1021/jo971176v"
             }
            
          
        ],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}