{"id":14448,"date":"2015-08-19T14:06:52","date_gmt":"2015-08-19T13:06:52","guid":{"rendered":"http:\/\/www.ch.imperial.ac.uk\/rzepa\/blog\/?p=14448"},"modified":"2015-09-13T08:06:22","modified_gmt":"2015-09-13T07:06:22","slug":"the-chemical-web-at-22-and-where-it-might-go","status":"publish","type":"post","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=14448","title":{"rendered":"The chemical Web at 22 and where it might go."},"content":{"rendered":"<div class=\"kcite-section\" kcite-section-id=\"14448\">\n<p>This post\u00a0is prompted by the appearance of a retrospective special issue of C&amp;E news, with what appears to be its very own Website:\u00a0<a href=\"http:\/\/internet.cenmag.org\" target=\"_blank\">internet.cenmag.org<\/a>. It contains articles and interviews with many interesting people, along with several variations on the historical (albeit rather USA-centric) perspectives and a<a href=\"http:\/\/internet.cenmag.org\/timeline-a-brief-history-of-the-internet-and-chemistry\/\" target=\"_blank\"> time-line <\/a>covers many of the key innovations (again, from a USA-perspective). Some subjects are covered in greater depth, including <a href=\"http:\/\/internet.cenmag.org\/the-internet-and-world-wide-web-have-ignited-modern-computational-chemistry\/\" target=\"_blank\">computational chemistry<\/a>. The periodic table too <a href=\"http:\/\/internet.cenmag.org\/the-internet-has-helped-excite-the-public-about-the-periodic-table\/\" target=\"_blank\">gets coverage<\/a>, but surprisingly that is not of Mark Winter&#8217;s <a href=\"http:\/\/www.webelements.com\" target=\"_blank\">WebElements<\/a>, which carries the impressive 1993-2015 continuous timeline (hence 22 in the title!).\u00a0\u00a0<\/p>\n<p>You can find mention of Tim Berners-Lee at the CEN site\u00a0(but no interview with Sir Tim), so\u00a0here I contribute to the historical record by showing the plaque placed in the corridor of offices at CERN where TiMBL and Robert Cailliau worked to set the Web up in 1991.<sup>\u2021<\/sup><div id=\"attachment_14449\" style=\"width: 450px\" class=\"wp-caption aligncenter\"><a href=\"http:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2015\/08\/w.jpg\"><img decoding=\"async\" aria-describedby=\"caption-attachment-14449\" class=\"size-full wp-image-14449\" src=\"http:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2015\/08\/w.jpg\" alt=\"Click to expand\" width=\"440\" srcset=\"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2015\/08\/w.jpg 1369w, https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2015\/08\/w-300x218.jpg 300w, https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2015\/08\/w-1024x743.jpg 1024w, https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2015\/08\/w-900x653.jpg 900w\" sizes=\"(max-width: 1369px) 100vw, 1369px\" \/><\/a><p id=\"caption-attachment-14449\" class=\"wp-caption-text\">Click to expand<\/p><\/div><\/p>\n<p>What is not really given much prominence in the C&amp;E news article is <strong>DATA<\/strong>. Which arguably is the reason why TimBL set things going back in 1989! <a href=\"http:\/\/www.zenodo.org\/\" target=\"_blank\">Zenodo<\/a> is (just like the Web before it) a spin-off from the activities at CERN, but now handling just data. Or Code. Or indeed almost any useful outcome of the research process that might be useful to someone else or to posterity. And to put it into context, it comes in two parts:<\/p>\n<ol>\n<li>The data store itself (which CERN are especially good at, since the Large Hadron Collider generates a great deal of data). They add the A to <strong>FAIR<\/strong> (Findable, Accessible, interoperable and Reusable). And also a certain confidence that this store will be enduring, not here today and gone tomorrow.<\/li>\n<li>The metadata describing the data, which in fact turns out is stored somewhere else, at DataCite. This organisation serves to add the F to FAIR.<\/li>\n<\/ol>\n<p>And to show how this works in practice I can do no better than give this link:\u00a0<a href=\"http:\/\/search.labs.datacite.org\/help\/examples\" target=\"_blank\">search.labs.datacite.org\/help\/examples<\/a>\u00a0which shows how you can benefit from the metadata.<\/p>\n<p>I have already demonstrated the use of Zenodo for<a href=\"http:\/\/www.ch.imperial.ac.uk\/rzepa\/blog\/?p=14327\" target=\"_blank\"> archiving some old computer<\/a> code of mine for calculating kinetic isotope effects, but of course it is so much more than that. If the first CERN spin-out, the Web, is already 22 years old (for chemists), then I am confident in asserting that facilities such as Zenodo will play an increasingly important role over the next 22 years (indeed a much shorter timescale than that).\u00a0<\/p>\n<hr \/>\n<p><sup>\u2021<\/sup>A personal souvenir can be <a href=\"http:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2015\/08\/H.jpg\" target=\"_blank\">seen here<\/a>.<\/p>\n<!-- kcite active, but no citations found -->\n<\/div> <!-- kcite-section 14448 -->","protected":false},"excerpt":{"rendered":"<p>This post\u00a0is prompted by the appearance of a retrospective special issue of C&amp;E news, with what appears to be its very own Website:\u00a0internet.cenmag.org. It contains articles and interviews with many interesting people, along with several variations on the historical (albeit rather USA-centric) perspectives and a time-line covers many of the key innovations (again, from a [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"jetpack_post_was_ever_published":false,"_jetpack_newsletter_access":"","_jetpack_dont_email_post_to_subs":false,"_jetpack_newsletter_tier_id":0,"_jetpack_memberships_contains_paywalled_content":false,"_jetpack_memberships_contains_paid_content":false,"activitypub_content_warning":"","activitypub_content_visibility":"","activitypub_max_image_attachments":5,"activitypub_interaction_policy_quote":"anyone","activitypub_status":"","footnotes":"","jetpack_publicize_message":"","jetpack_publicize_feature_enabled":true,"jetpack_social_post_already_shared":true,"jetpack_social_options":{"image_generator_settings":{"template":"highway","default_image_id":0,"font":"","enabled":false},"version":2}},"categories":[565],"tags":[34,1570,1573,1572,1574,213,1571,617,133],"ppma_author":[2661],"class_list":["post-14448","post","type-post","status-publish","format-standard","hentry","category-historical","tag-computational-chemistry","tag-internet-cenmag-org","tag-mark-winter","tag-robert-cailliau","tag-search-labs-datacite-orghelpexamples","tag-spin-off","tag-the-ce-news","tag-tim-berners-lee","tag-united-states"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.5 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>The chemical Web at 22 and where it might go. - Henry Rzepa&#039;s Blog<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=14448\" \/>\n<meta property=\"og:locale\" content=\"en_GB\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"The chemical Web at 22 and where it might go. - Henry Rzepa&#039;s Blog\" \/>\n<meta property=\"og:description\" content=\"This post\u00a0is prompted by the appearance of a retrospective special issue of C&amp;E news, with what appears to be its very own Website:\u00a0internet.cenmag.org. 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I gave a talk about it at the recent ACS meeting in Salt Lake City. If you want to see the details of the lab, do go here. The talk itself contains further links and examples. Perhaps\u2026","rel":"","context":"In &quot;Chemical IT&quot;","block_context":{"text":"Chemical IT","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":6543,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=6543","url_meta":{"origin":14448,"position":1},"title":"The Dieneone-phenol controversies.","author":"Henry Rzepa","date":"April 30, 2012","format":false,"excerpt":"During the 1960s, a holy grail of synthetic chemists was to devise an efficient route to steroids. R. B. Woodward was one the chemists who undertook this challenge, starting from compounds known as dienones (e.g. 1) and their mysterious conversion to phenols (e.g. 2 or 3) under acidic conditions. This\u2026","rel":"","context":"In &quot;Chemical IT&quot;","block_context":{"text":"Chemical IT","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2"},"img":{"alt_text":"","src":"http:\/\/www.ch.imperial.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2012\/04\/patha.svg","width":350,"height":200},"classes":[]},{"id":7290,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=7290","url_meta":{"origin":14448,"position":2},"title":"Digital repositories. An update.","author":"Henry Rzepa","date":"July 21, 2012","format":false,"excerpt":"I blogged about this two years ago\u00a0and thought a brief update might be in order now. To support the discussions here, I often perform calculations, and most of these are then deposited into a DSpace digital repository, along with metadata. Anyone wishing to have the full details of any calculation\u2026","rel":"","context":"In &quot;Chemical IT&quot;","block_context":{"text":"Chemical IT","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":7192,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=7192","url_meta":{"origin":14448,"position":3},"title":"Origins of the Regioselectivity of Cyclopropylcarbinyl Ring Opening Reactions.","author":"Henry Rzepa","date":"July 20, 2012","format":false,"excerpt":"Twenty years are acknowledged to be a long time in Internet\/Web terms. In the early days (in 1994), it was a taken that the passage of 1 Web day in the Internet time-warp was ~\u2261 7 for the rest of the world (the same factor as applied to the lives\u2026","rel":"","context":"In \"computational chemistry\"","block_context":{"text":"computational chemistry","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?tag=computational-chemistry"},"img":{"alt_text":"","src":"https:\/\/i0.wp.com\/www.ch.imperial.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2012\/07\/Motherwell_orbitals.jpg?resize=350%2C200","width":350,"height":200},"classes":[]},{"id":5290,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=5290","url_meta":{"origin":14448,"position":4},"title":"Computers 1967-2011: a personal perspective. Part 4. Moore&#8217;s Law and  Molecules.","author":"Henry Rzepa","date":"October 28, 2011","format":false,"excerpt":"Moore's law\u00a0describes a long-term trend in the evolution of computing hardware, and it is often interpreted in terms of processing speed. 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I was not sure if the question related purely to the geometries obtained using computational methods or to comparisons with\u2026","rel":"","context":"In &quot;Chemical IT&quot;","block_context":{"text":"Chemical IT","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]}],"jetpack_likes_enabled":false,"authors":[{"term_id":2661,"user_id":1,"is_guest":0,"slug":"admin","display_name":"Henry Rzepa","avatar_url":"https:\/\/secure.gravatar.com\/avatar\/897b6740f7f599bca7942cdf7d7914af5988937ae0e3869ab09aebb87f26a731?s=96&d=blank&r=g","0":null,"1":"","2":"","3":"","4":"","5":"","6":"","7":"","8":""}],"_links":{"self":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts\/14448","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=14448"}],"version-history":[{"count":3,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts\/14448\/revisions"}],"predecessor-version":[{"id":14453,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts\/14448\/revisions\/14453"}],"wp:attachment":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=14448"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=14448"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=14448"},{"taxonomy":"author","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fppma_author&post=14448"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}