{"id":1967,"date":"2010-05-04T16:29:41","date_gmt":"2010-05-04T15:29:41","guid":{"rendered":"http:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967"},"modified":"2013-07-19T17:19:42","modified_gmt":"2013-07-19T16:19:42","slug":"a-digital-chemical-repository-is-it-being-used","status":"publish","type":"post","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967","title":{"rendered":"A Digital chemical repository – is it being used?"},"content":{"rendered":"
\n

In this previous blog<\/a> post I wrote about one way in which we have enhanced the journal article. Associated with that enhancement, and also sprinkled liberally throughout this blog, are links to a Digital Repository<\/a> (if you want to read all about it, see DOI: 10.1021\/ci7004737<\/a>). It is a fairly specific repository for chemistry, with about 5000 entries. These are mostly the results of quantum mechanical calculations on molecules (together with a much smaller number of spectra, crystal structure and general document depositions). Today, with some help (thanks Matt!), I decided to take a look at how much use the repository was receiving.<\/p>\n

    \n
  1. The first entry in the log dates from 2008-02-05.<\/li>\n
  2. The repository is now receiving about 1200 accesses via handle resolutions each day, which comprises<\/li>\n
  3. ~150 unique client IPs, and<\/li>\n
  4. ~900 unique handles accessed daily<\/li>\n<\/ol>\n

    Whilst most of the hits are coming from web spiders by auto-discovery, a fair number (perhaps ~300) of the 5000 entries have also been linked to via journal articles, and of course this blog, and some hits may be presumed to be the result of non-random ping-backs<\/em>. A breakdown of a typical day (2010-02-10) when 839 unique handles were accessed shows access by, amongst others, five universities, Google\/Yahoo, several other information corporations and Microsoft. I had no idea Microsoft was interested in calculations on molecules! You saw that here first!!<\/p>\n

    Other anecdotal feedback regarding the repository: I often use it to exchange calculations with collaborators, sending them the handle instead of a vast checkpoint or log file. Some collaborators, it has to be said are baffled by the interface presented to them (which was designed in large measure by DSpace, not by us).<\/p>\n

    It is early days in many ways, and being pretty much the only standards-compliant digital repository operating in chemistry in this manner means that awareness is still low. If anyone reading this blog knows of significant others, please comment.<\/p>\n\n<\/div> ","protected":false},"excerpt":{"rendered":"

    In this previous blog post I wrote about one way in which we have enhanced the journal article. Associated with that enhancement, and also sprinkled liberally throughout this blog, are links to a Digital Repository (if you want to read all about it, see DOI: 10.1021\/ci7004737). It is a fairly specific repository for chemistry, with […]<\/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":false,"jetpack_social_options":{"image_generator_settings":{"template":"highway","default_image_id":0,"font":"","enabled":false},"version":2}},"categories":[4],"tags":[229,59,2648,228,1108,894,230,227],"ppma_author":[2661],"class_list":["post-1967","post","type-post","status-publish","format-standard","hentry","category-interesting-chemistry","tag-chemical-repository","tag-google","tag-interesting-chemistry","tag-microsoft","tag-opendata","tag-skolnik","tag-web-spiders","tag-yahoo"],"yoast_head":"\nA Digital chemical repository - is it being used? - Henry Rzepa'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=1967\" \/>\n<meta property=\"og:locale\" content=\"en_GB\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"A Digital chemical repository - is it being used? - Henry Rzepa's Blog\" \/>\n<meta property=\"og:description\" content=\"In this previous blog post I wrote about one way in which we have enhanced the journal article. Associated with that enhancement, and also sprinkled liberally throughout this blog, are links to a Digital Repository (if you want to read all about it, see DOI: 10.1021\/ci7004737). It is a fairly specific repository for chemistry, with […]\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967\" \/>\n<meta property=\"og:site_name\" content=\"Henry Rzepa's Blog\" \/>\n<meta property=\"article:published_time\" content=\"2010-05-04T15:29:41+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2013-07-19T16:19:42+00:00\" \/>\n<meta name=\"author\" content=\"Henry Rzepa\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"Henry Rzepa\" \/>\n\t<meta name=\"twitter:label2\" content=\"Estimated reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"2 minutes\" \/>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"A Digital chemical repository - is it being used? - Henry Rzepa's Blog","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967","og_locale":"en_GB","og_type":"article","og_title":"A Digital chemical repository - is it being used? - Henry Rzepa's Blog","og_description":"In this previous blog post I wrote about one way in which we have enhanced the journal article. Associated with that enhancement, and also sprinkled liberally throughout this blog, are links to a Digital Repository (if you want to read all about it, see DOI: 10.1021\/ci7004737). It is a fairly specific repository for chemistry, with […]","og_url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967","og_site_name":"Henry Rzepa's Blog","article_published_time":"2010-05-04T15:29:41+00:00","article_modified_time":"2013-07-19T16:19:42+00:00","author":"Henry Rzepa","twitter_card":"summary_large_image","twitter_misc":{"Written by":"Henry Rzepa","Estimated reading time":"2 minutes"},"schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"Article","@id":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967#article","isPartOf":{"@id":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967"},"author":{"name":"Henry Rzepa","@id":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/#\/schema\/person\/2b40f7b9c872a4dc1547e040a11b6281"},"headline":"A Digital chemical repository – is it being used?","datePublished":"2010-05-04T15:29:41+00:00","dateModified":"2013-07-19T16:19:42+00:00","mainEntityOfPage":{"@id":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967"},"wordCount":324,"commentCount":5,"keywords":["chemical repository","Google","Interesting chemistry","Microsoft","opendata","Skolnik","web spiders","Yahoo"],"articleSection":["Interesting chemistry"],"inLanguage":"en-GB","potentialAction":[{"@type":"CommentAction","name":"Comment","target":["https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967#respond"]}]},{"@type":"WebPage","@id":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967","url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967","name":"A Digital chemical repository - is it being used? - Henry Rzepa's Blog","isPartOf":{"@id":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/#website"},"datePublished":"2010-05-04T15:29:41+00:00","dateModified":"2013-07-19T16:19:42+00:00","author":{"@id":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/#\/schema\/person\/2b40f7b9c872a4dc1547e040a11b6281"},"breadcrumb":{"@id":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967#breadcrumb"},"inLanguage":"en-GB","potentialAction":[{"@type":"ReadAction","target":["https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967"]}]},{"@type":"BreadcrumbList","@id":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967#breadcrumb","itemListElement":[{"@type":"ListItem","position":1,"name":"Home","item":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog"},{"@type":"ListItem","position":2,"name":"A Digital chemical repository – is it being used?"}]},{"@type":"WebSite","@id":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/#website","url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/","name":"Henry Rzepa's Blog","description":"Chemistry with a twist","potentialAction":[{"@type":"SearchAction","target":{"@type":"EntryPoint","urlTemplate":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?s={search_term_string}"},"query-input":{"@type":"PropertyValueSpecification","valueRequired":true,"valueName":"search_term_string"}}],"inLanguage":"en-GB"},{"@type":"Person","@id":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/#\/schema\/person\/2b40f7b9c872a4dc1547e040a11b6281","name":"Henry Rzepa","image":{"@type":"ImageObject","inLanguage":"en-GB","@id":"https:\/\/secure.gravatar.com\/avatar\/897b6740f7f599bca7942cdf7d7914af5988937ae0e3869ab09aebb87f26a731?s=96&d=blank&r=g370be3a7397865e4fd161aefeb0a5a85","url":"https:\/\/secure.gravatar.com\/avatar\/897b6740f7f599bca7942cdf7d7914af5988937ae0e3869ab09aebb87f26a731?s=96&d=blank&r=g","contentUrl":"https:\/\/secure.gravatar.com\/avatar\/897b6740f7f599bca7942cdf7d7914af5988937ae0e3869ab09aebb87f26a731?s=96&d=blank&r=g","caption":"Henry Rzepa"},"description":"Henry Rzepa is Emeritus Professor of Computational Chemistry at Imperial College London.","sameAs":["https:\/\/orcid.org\/0000-0002-8635-8390"],"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?author=1"}]}},"jetpack_publicize_connections":[],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"jetpack_shortlink":"https:\/\/wp.me\/pDef7-vJ","jetpack-related-posts":[{"id":7553,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=7553","url_meta":{"origin":1967,"position":0},"title":"Digital repositories. An update to the update.","author":"Henry Rzepa","date":"August 13, 2012","format":false,"excerpt":"A third digital repository has been added to the two I described before. Chempound is a free open-source repository which (unlike DSpace and Figshare) was developed specifically for chemistry. It carries more semantic information (in the form of an RDF triple declaration), which allows SPARQL queries on the entry to\u2026","rel":"","context":"In "Chemical IT"","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":7290,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=7290","url_meta":{"origin":1967,"position":1},"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 "Chemical IT"","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":24561,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=24561","url_meta":{"origin":1967,"position":2},"title":"Data base or Data repository? – A brief and very selective history of data management in chemistry.","author":"Henry Rzepa","date":"January 26, 2022","format":false,"excerpt":"Way back in the late 1980s or so, research groups in chemistry started to replace the filing of their paper-based research data by storing it in an easily retrievable digital form. This required a computer database and initially these were accessible only on specific dedicated computers in the laboratory. These\u2026","rel":"","context":"In "Chemical IT"","block_context":{"text":"Chemical IT","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2"},"img":{"alt_text":"","src":"https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2022\/01\/Screenshot-1015-1024x521.jpg?resize=350%2C200&ssl=1","width":350,"height":200},"classes":[]},{"id":18344,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=18344","url_meta":{"origin":1967,"position":3},"title":"How to search data repositories for FAIR chemical content and data: SubjectScheme","author":"Henry Rzepa","date":"June 8, 2017","format":false,"excerpt":"As data repositories start to flourish, it is reasonable to ask questions such as what sort of chemistry can be found there and how can I find it? Here I give an updated worked example of a digital repository search for chemical content and also pose an important issue for\u2026","rel":"","context":"In "Chemical IT"","block_context":{"text":"Chemical IT","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2"},"img":{"alt_text":"","src":"https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2017\/06\/171-1024x196.jpg?resize=350%2C200","width":350,"height":200},"classes":[]},{"id":14183,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=14183","url_meta":{"origin":1967,"position":4},"title":"Personal web pages on digital repositories.","author":"Henry Rzepa","date":"June 20, 2015","format":false,"excerpt":"The university sector in the UK has quality inspections of its research outputs conducted every seven years, going by the name of REF or Research Excellence Framework. The next one is due around 2020, and already preparations are under way! Here I describe how I have interpreted one of its\u2026","rel":"","context":"In "Chemical IT"","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":83,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=83","url_meta":{"origin":1967,"position":5},"title":"On the importance of Digital repositories in Chemistry","author":"Henry Rzepa","date":"April 3, 2009","format":false,"excerpt":"The preceeding blog entries contain stories about chemical behaviour. If you have clicked on the diagrams, you may even have gotten a Jmol view of the relevant molecules popping up. But if you are truly curious, you may even have the urge to acquire the relevant 3D information about the\u2026","rel":"","context":"In "Chemical IT"","block_context":{"text":"Chemical IT","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2"},"img":{"alt_text":"blog11","src":"https:\/\/i0.wp.com\/www.ch.ic.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2009\/04\/blog11.jpg?resize=350%2C200","width":350,"height":200},"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\/1967","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=1967"}],"version-history":[{"count":2,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts\/1967\/revisions"}],"predecessor-version":[{"id":10933,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=\/wp\/v2\/posts\/1967\/revisions\/10933"}],"wp:attachment":[{"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1967"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=1967"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=1967"},{"taxonomy":"author","embeddable":true,"href":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fppma_author&post=1967"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}