{
  "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/2010/05/13/my-favourite-chemistry-things.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/be00d-tn533",
      "url": "https://chem-bla-ics.linkedchemistry.info/2010/05/13/my-favourite-chemistry-things.html",
      "title": "My favourite chemistry things",
      "content_html": "<p>Yeah, it’s my turn. Standing on the shoulders of <a href=\"http://chemjobber.blogspot.com/2010/05/my-favorite-things-about-chemistry.html\">ChemJobber</a>,\n<a href=\"http://www.chemistry-blog.com/2010/05/07/a-few-of-my-favorite-chemistry-things/\">Azmanam</a>, and\n<a href=\"http://www.sciencebase.com/science-blog/my-favourite-chemistry-things.html\">ScienceBase</a>, here’s list of things I like about chemistry.\nTo put things into perspective first, a bit, I note that ChemJobber and Azmanam focused on wet-lab chemistry, and David on fancy\nmolecules. Now, I am a theoretical chemist, and was thinking on what to orient the things I like, and on how general to make them.\nThis meme is not easy, you now. But here goes:</p>\n\n<h3 id=\"1-chemical-graph-theory\">1. chemical graph theory</h3>\n\n<p>Chemical graph theory is one of the common theoretical models chemists work with to make sense of chemical properties.\nI like it because the graph theory is fairly straightforward, but chemistry adds enough color (literally!) to create a\nnice complexity that kept the cheminformatics field going strong for more than 50 years now :) For example, how to adapt\nthe theory to <a href=\"https://chem-bla-ics.linkedchemistry.info/2006/12/30/modern-chemistry-in-cdk-beyond-two.html\">deal with mutli-atom bonds <i class=\"fa-solid fa-recycle fa-xs\"></i></a> :)</p>\n\n<h3 id=\"2-rare-nuclei-in-the-nmrshiftdb\">2. rare nuclei in the NMRShiftDB</h3>\n\n<p>The <a href=\"http://www.nmrshiftdb.org/\">NMRShiftDB</a> is an Open Data repository for annotated NMR spectra. The fun here is to\nadd NMR spectra of <a href=\"https://chem-bla-ics.linkedchemistry.info/2009/09/05/nmrshiftdb-rdf-2-some-statistics.html?q=nmr+nuclei+sparql\">rare nuclei <i class=\"fa-solid fa-recycle fa-xs\"></i></a>.\nDon’t you just love a\nmolecule with NMR shifts for all atoms?</p>\n\n<h3 id=\"3-metabolomics\">3. metabolomics</h3>\n\n<p>Metabolomics is the research field that studies the small molecules of life. Plant metabolomics is particularly fun.\nTens of thousands of molecules, and a lot of metabolite identification to be done, and much more. Lot’s of cool stuff\nto do here, and I am trying to secure funding for it. This is\n<a href=\"http://chem-bla-ics.blogspot.com/search?q=metabolomics\">what I blogged about metabolomics before</a>. What about\nhis nice <a href=\"http://en.wikipedia.org/wiki/Secondary_metabolite\">secondary metabolite</a> (source:\n<a href=\"http://en.wikipedia.org/\">Wikipedia</a>, <a href=\"http://en.wikipedia.org/wiki/File:Discodermolide_Structure.png\">CC0</a>):</p>\n\n<p><img src=\"https://upload.wikimedia.org/wikipedia/commons/e/e4/Discodermolide_Structure.png\" alt=\"\" /></p>\n\n<h3 id=\"4-hexavalent-carbon\">4. hexavalent carbon</h3>\n\n<p>Atom types is another theoretical model for chemistry. <a href=\"https://chem-bla-ics.linkedchemistry.info/2007/07/01/atom-typing-in-cdk.html\">Atom typing <i class=\"fa-solid fa-recycle fa-xs\"></i></a>\nis one of the underlying technologies of <a href=\"http://en.wikipedia.org/wiki/Force_field_%28chemistry%29\">force fields</a>, which are used\nin many, many fields in chemistry. Now, force fields typically take only a subset of atom types. New atom types, consequently, need\nto be added. One such new atom type was the <a href=\"http://www.ch.ic.ac.uk/rzepa/blog/?p=811\">hexavalent carbon</a>. Rare, very rare, but\njust the amount of complexity I like about chemistry.</p>\n\n<!-- Image lost -->\n\n<h3 id=\"5-self-organizing-maps\">5. self-organizing maps</h3>\n\n<p>Kohonen maps, or <a href=\"http://en.wikipedia.org/wiki/Self-organizing_map\">self-organizing maps</a> (SOM), are a machine learning\nmethod that have interesting visualization features. They have numerous applications, and also in chemistry. The group\nwhere I did my PhD developed a supervised SOM, which I used them to classify crystal structures\n(doi:<a href=\"https://doi.org/10.1021/cg060872y\">10.1021/cg060872y</a>). Another of my favorites is the\n<a href=\"https://chem-bla-ics.linkedchemistry.info/2006/04/04/mining-kegg-pathway-database-with-self.html\">reaction classification by Aires-de-Sousa <em>et al.</em> <i class=\"fa-solid fa-recycle fa-xs\"></i></a>\nusing unsupervised SOMs.</p>\n\n<p><img src=\"/assets/images/som_thesis_image.png\" alt=\"\" /></p>\n\n<h3 id=\"6-the-maillard-reaction\">6. the Maillard reaction</h3>\n\n<p>People who know me personally, know that I like tasting things. That also makes me have to worry about overweight.\nTaste is to a large extend governed by cooking, and the <a href=\"http://en.wikipedia.org/wiki/Maillard_reaction\">Maillard reaction</a>\nplays an important role here. If you like to learn more about the chemistry of cooking, checkout these\n<a href=\"http://chemistandcook.blogspot.com/\">two</a> <a href=\"http://blog.khymos.org/\">blogs</a>.</p>\n\n<h3 id=\"7-cb\">7. Cb</h3>\n\n<p>Cb is a new element on the world wide web. Well, not so new anymore, and the full name is likely more familiar:\n<a href=\"http://cb.openmolecules.net/\">Chemical blogspace</a>. This social web application brings together blogging chemists\nworld wide. Oh, and this meme is picked up nicely:</p>\n\n<p><img src=\"/assets/images/chemMeme.png\" alt=\"\" /></p>\n\n<h3 id=\"8-chemical-abstracts\">8. chemical abstracts</h3>\n\n<p>No, not the database, but the nice graphical article abstracts in chemistry journals. <a href=\"http://www.chemfeeds.com/\">ChemFeeds</a>\ngets is all together. BTW, there remains very much to be done about improving publishing chemistry.\n<a href=\"https://chem-bla-ics.linkedchemistry.info/2006/09/08/chemical-archeology-oscar3-to.html\">I <i class=\"fa-solid fa-recycle fa-xs\"></i></a>\n<a href=\"https://chem-bla-ics.linkedchemistry.info/2007/02/01/rsc-first-publisher-to-go-semantic.html\">blogged <i class=\"fa-solid fa-recycle fa-xs\"></i></a>\n<a href=\"https://chem-bla-ics.linkedchemistry.info/2009/03/22/journal-of-cheminformatics-i-hope.html\">about <i class=\"fa-solid fa-recycle fa-xs\"></i></a>\n<a href=\"https://chem-bla-ics.linkedchemistry.info/2007/10/01/how-blogosphere-changes-publishing.html\">that <i class=\"fa-solid fa-recycle fa-xs\"></i></a>\n<a href=\"https://chem-bla-ics.linkedchemistry.info/2009/03/19/nature-chemistry-improves-publishing.html\">repeatedly <i class=\"fa-solid fa-recycle fa-xs\"></i></a>.</p>\n\n<h3 id=\"9-organometallics\">9. organometallics</h3>\n\n<p><a href=\"http://en.wikipedia.org/wiki/Organometallic_chemistry\">Organometallics</a> is, like metabolomics, a really\ninteresting area, with lots of complexities (pun intended :). Actually, I am not even aware of a\norganometallics/metabolomics mashup. Anyone with some nice pointers? I have not blogged about it much,\nand <a href=\"https://chem-bla-ics.linkedchemistry.info/2006/12/30/modern-chemistry-in-cdk-beyond-two.html\">the one time <i class=\"fa-solid fa-recycle fa-xs\"></i></a>\nI did was in relation\nto chemical graph theory.</p>\n\n<h3 id=\"10-sparkling-fire\">10. sparkling fire</h3>\n\n<p>Burning things. Nothing more to say about that, I guess. Well, perhaps. Chemists like burning things;\nothers might too, but chemists at least. Blowing up things too. When I was a student, I had a very\nfriendly colleague who liked blowing up things and made TNT himself and took that to university too\n(stabilized, mind you :). Cool!</p>\n\n<p>Anyway, while googling for something to spice up this tenth item, I ran into this book:\n<a href=\"http://www.amazon.com/Caveman-Chemistry-Projects-Creation-Production/dp/1581125666?ie=UTF8&amp;link_code=btl&amp;camp=213689&amp;creative=392969\">Caveman Chemistry: 28 Projects, from the Creation of Fire to the Production of Plastics</a>.\nThe <a href=\"http://www.cavemanchemistry.com/browse.html\">prologue</a> nicely writes up that you need to sparkle\nsome fire in education to get the students enlightened:</p>\n\n<blockquote>\n  <p>I teach chemistry at Hampden-Sydney College, a small liberal-arts college in central Virginia. The students\nhere, by and large, do not come equipped with insatiable curiosity about my discipline and experience has\nconvinced me that the profession of professing has more to do with motivation than with explanation; a student\nwho is not curious will resist even the most valiant attempts at compulsory education; conversely, inquiring\nminds want to know. A great deal of my time, then, has been spent devising tricks, gimmicks, schemes and plots\nfor leading stubborn horses to water, knowing full well that I can’t make them think.</p>\n</blockquote>\n\n<p>Now, that leaves me with tagging a few further blogs to tag to continue the meme. The meme is spreading fast,\nso I hope I do not tag someone who already is tagged. <a href=\"http://usefulchem.blogspot.com/\">Jean-Claude</a>,\n<a href=\"http://wwmm.ch.cam.ac.uk/blogs/murrayrust/\">Peter</a>, <a href=\"http://baoilleach.blogspot.com/\">Noel</a>,\n<a href=\"http://depth-first.com/\">Rich</a>, <a href=\"http://www.chemspider.com/blog/\">Antony</a>, would you mind letting us know your\nten favourite chemistry things?</p>\n\n<h4>References</h4>\n<div class=\"csl-bib-body\">\n    <div class=\"csl-entry\">Willighagen, E. L., Wehrens, R., Melssen, W., de Gelder, R., &#38; Buydens, L. M. C. (2007). Supervised Self-Organizing Maps in Crystal Property and Structure Prediction. <i>Crystal Growth &#38;amp; Design</i>, <i>7</i>(9), 1738–1745. https://doi.org/10.1021/cg060872y <a href=\"https://doi.org/10.1021/cg060872y\">CrossRef</a> <a href=\"https://qlever.scholia.wiki/doi/10.1021/cg060872y\">Scholia</a></div>\n  </div>",
      "summary": "Yeah, it’s my turn. Standing on the shoulders of ChemJobber, Azmanam, and ScienceBase, here’s list of things I like about chemistry. To put things into perspective first, a bit, I note that ChemJobber and Azmanam focused on wet-lab chemistry, and David on fancy molecules. Now, I am a theoretical chemist, and was thinking on what to orient the things I like, and on how general to make them. This meme is not easy, you now. But here goes:",
      "image": "https://chem-bla-ics.linkedchemistry.info/assets/images/chemMeme.png",
      "date_published": "2010-05-13T00:00:00+00:00",
      "date_modified": "2026-09-27T00:00:00+00:00",
      "tags": ["chemistry"],
      "_references": [
        
          
          
            { "url": "https://doi.org/10.1021/cg060872y", "doi": "10.1021/cg060872y"
             }
            
          
        ],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}
