{"id":7290,"date":"2012-07-21T18:25:12","date_gmt":"2012-07-21T17:25:12","guid":{"rendered":"http:\/\/www.ch.imperial.ac.uk\/rzepa\/blog\/?p=7290"},"modified":"2013-07-19T17:14:52","modified_gmt":"2013-07-19T16:14:52","slug":"digital-repositories-an-update","status":"publish","type":"post","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=7290","title":{"rendered":"Digital repositories. An update."},"content":{"rendered":"
\n

I blogged about this two years ago<\/a>\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<\/a>, along with metadata. Anyone wishing to have the full details of any calculation can retrieve these from the repository. Now in 2012, such repositories are more important than ever.\u00a0<\/p>\n

\"\"<\/p>\n

In the UK, the main funding organisations are increasingly requiring researchers to deposit their primary data in such open archives, and some disciplines are better than others at this (chemistry does not rank very highly in general however in terms of deposition of data). Our DSpace server is a local one running at Imperial College, but a few months back I became aware of Figshare, which aspires to operate on a much wider and more general scale. \u00a0So I have injected one of the calculations reported in another post (the IRC for the sodium tolyl thiolate reaction with dichlorobutenone) into Figshare, making use of the API which has recently been developed for this purpose and implemented by \u00a0Matt Harvey. As with DSspace, it issues a DOI, which can be then quoted wherever appropriate (and particularly in scientific articles). This particular deposition is 10.6084\/m9.figshare.93096<\/a><\/p>\n

This repository is still undergoing a lot of development, but already one can see many interesting features, such as export to Endnote or Mendeley, and a QR barcode for devices with cameras. I would encourage anyone who regularly generates e.g. computational chemistry data, or knows a group that does, to encourage them to make use of such facilities.<\/p>\n

Postscript: <\/strong>If you have a look at this deposition in Figshare<\/a>\u00a0you may already notice some of the developments I note above. \u00a0Matt Harvey (who, with Mark Hahnel of Figshare, developed our publish script) has added to the entry:<\/p>\n

\n

* A data descriptor document URL<\/p>\n<\/blockquote>\n

\n

* Wikipedia and pubchem links (automatically resolved from Inchi\/Key searches)<\/p>\n<\/blockquote>\n

\n

* Links to chemspider searches<\/p>\n<\/blockquote>\n

\n

* Links to all other objects in the \u00a0Spectra DSpace repository<\/a> with a common Inchi\/Key<\/p>\n<\/blockquote>\n\n<\/div> ","protected":false},"excerpt":{"rendered":"

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. 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An update. - 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=7290\" \/>\n<meta property=\"og:locale\" content=\"en_GB\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Digital repositories. An update. - Henry Rzepa's Blog\" \/>\n<meta property=\"og:description\" content=\"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. 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It is a short document, and it is worth re-stating its eight points here: Data should be considered citable products of research. Such data should be held in persistent public repositories. If a publication is based on data not included with\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":"Click for 3D","src":"https:\/\/i0.wp.com\/www.ch.imperial.ac.uk\/rzepa\/blog\/wp-content\/uploads\/2013\/07\/ClF3.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":7290,"position":2},"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":1967,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=1967","url_meta":{"origin":7290,"position":3},"title":"A Digital chemical repository – is it being used?","author":"Henry Rzepa","date":"May 4, 2010","format":false,"excerpt":"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\u2026","rel":"","context":"In "Interesting chemistry"","block_context":{"text":"Interesting chemistry","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=4"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":18344,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=18344","url_meta":{"origin":7290,"position":4},"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? 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