{"id":15907,"date":"2016-03-07T14:55:11","date_gmt":"2016-03-07T14:55:11","guid":{"rendered":"http:\/\/www.ch.imperial.ac.uk\/rzepa\/blog\/?p=15907"},"modified":"2016-03-09T08:32:19","modified_gmt":"2016-03-09T08:32:19","slug":"global-initiatives-in-research-data-management-and-discovery-searching-metadata","status":"publish","type":"post","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=15907","title":{"rendered":"Global initiatives in research data management and discovery: searching metadata."},"content":{"rendered":"
\n

\n\tThe upcoming ACS national meeting in San Diego has a CINF (chemical information division) session entitled "Global initiatives in research data management and discovery<\/a>". I have highlighted here just one slide from my contribution to this session, which addresses the discovery<\/strong> aspect of the session.\n<\/p>\n

\n\tData, if you think about it, is rarely discoverable other than by intimate association with a narrative or journal article. Even then, the standard procedure is to identify the article itself as being of interest, and then digging out the "supporting information", which normally takes the form of a single paginated PDF document. If you are truly lucky, you might also get a CIF file (for crystal structures). But such data has little life of its own outside of its parent, the article. Put another way, it has no metadata it can call its own (metadata is data about an object, in this case research data). An alternative is to try to find the data by searching conventional databases such as CAS,  Beilstein\/Reaxys or CSD, and there of course the searches can be very precise. But (someone) has to pay the bills for such accessibility.\n<\/p>\n

\n\tWe are now starting to see quite different solutions to finding data (the F<\/strong> in FAIR<\/strong> data, the other letters representing accessibility, interoperability and re-usability). These solutions depend on metadata being a part of the solution from the outset, rather than any afterthought produced as a commercial solution. The collection of metadata is part of the overall process called RDM, or research data management, perhaps even the most important part of it. In exchange for identifying metadata about one's data, one gets back a "receipt" in the form of a persistent identifier for the data, more commonly known as a DOI. The agency that issues the DOI also undertakes to look after the donated metadata, and to make it searchable. The table below shows eight searches of such metadata, one example of how to acquire statistics relating to the usage of the data and one search of how to find repositories containing the data.\n<\/p>\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n
\n\t\t\t\tSearch queries enabled by the use of metadata in data publication <\/span>\n\t\t\t<\/th>\n<\/tr>\n
\n\t\t\t\t# <\/span>\n\t\t\t<\/th>\n\n\t\t\t\tSearch query*<\/sup> <\/span>\n\t\t\t<\/th>\n\n\t\t\t\tInstances retrieved: <\/span>\n\t\t\t<\/th>\n<\/tr>\n
\n\t\t\t\t1 <\/span>\n\t\t\t<\/td>\n\n\t\t\t\thttp:\/\/search.datacite.org\/ui?q=alternateIdentifier:InChIKey\\:*<\/a> <\/span>\n\t\t\t<\/td>\n\n\t\t\t\t InChI identifier<\/b><\/span>\n\t\t\t<\/td>\n<\/tr>\n
\n\t\t\t\t2 <\/span>\n\t\t\t<\/td>\n\n\t\t\t\thttp:\/\/search.datacite.org\/ui?q=alternateIdentifier:InChI\\:*<\/a> <\/span>\n\t\t\t<\/td>\n\n\t\t\t\t InChI key<\/b> <\/span>\n\t\t\t<\/td>\n<\/tr>\n
\n\t\t\t\t3 <\/span>\n\t\t\t<\/td>\n\n\t\t\t\thttp:\/\/search.datacite.org\/ui?q=alternateIdentifier:InChIKey:CULPUXIDFLIQBT-UHFFFAOYSA-N<\/a> <\/span>\n\t\t\t<\/td>\n\n\t\t\t\tInChI key CULPUXIDFLIQBT-UHFFFAOYSA-N<\/b> <\/span>\n\t\t\t<\/td>\n<\/tr>\n
\n\t\t\t\t4 <\/span>\n\t\t\t<\/td>\n\n\t\t\t\thttp:\/\/search.datacite.org\/ui?q=ORCID:0000-0002-8635-8390+alternateIdentifier:InChIKey\\:*<\/a> <\/span>\n\t\t\t<\/td>\n\n\t\t\t\tORCID 0000-0002-8635-8390<\/a><\/b> AND (boolean) InChI key<\/b>. <\/span>\n\t\t\t<\/td>\n<\/tr>\n
\n\t\t\t\t5 <\/span>\n\t\t\t<\/td>\n\n\t\t\t\thttp:\/\/search.datacite.org\/ui?q=ORCID:0000-0002-8635-8390+alternateIdentifier:InChI\\:InChI=1S\\\/C9H11N5O3*<\/a> <\/span>\n\t\t\t<\/td>\n\n\t\t\t\tORCID 0000-0002-8635-8390<\/b> AND (boolean) + InChI string 1S\/C9H11N5O3<\/b> with the *<\/b> wild. <\/span>\n\t\t\t<\/td>\n<\/tr>\n
\n\t\t\t\t6 <\/span>\n\t\t\t<\/td>\n\n\t\t\t\thttp:\/\/search.datacite.org\/ui?q=has_media:true&fq=prefix:10.14469<\/a> <\/span>\n\t\t\t<\/td>\n\n\t\t\t\tHas content media‡<\/sup> for Publisher 10.14469<\/b> (Imperial College) <\/span>\n\t\t\t<\/td>\n<\/tr>\n
\n\t\t\t\t7 <\/span>\n\t\t\t<\/td>\n\n\t\t\t\thttp:\/\/search.datacite.org\/ui?q=format:chemical\/x-*<\/a> <\/span>\n\t\t\t<\/td>\n\n\t\t\t\tData format type chemical\/x-*<\/b> <\/span>\n\t\t\t<\/td>\n<\/tr>\n
\n\t\t\t\t8 <\/span>\n\t\t\t<\/td>\n\n\t\t\t\thttp:\/\/search.datacite.org\/api?&q=prefix:10.14469& fq=alternateIdentifier:InChIKey\\:*& fl=doi,title,alternateIdentifier& wt=json&rows=15<\/a>
\n\t\t\t\thttp:\/\/api.labs.datacite.org\/works?q=prefix:10.14469+AND+alternateIdentifier:InChIKey\\:*<\/a> <\/span>\n\t\t\t<\/td>\n		\n\t\t\t\tFirst 15 hits in JSON format, batch query mode <\/span>\n\t\t\t<\/td>\n<\/tr>\n
\n\t\t\t\t9 <\/span>\n\t\t\t<\/td>\n\n\t\t\t\thttp:\/\/stats.datacite.org\/?fq=datacentre_facet:"BL.IMPERIAL – Imperial College London"<\/a> <\/span>\n\t\t\t<\/td>\n\n\t\t\t\tresolution statistics for publisher 10.14469<\/b> (Imperial College) per month <\/span>\n\t\t\t<\/td>\n<\/tr>\n
\n\t\t\t\t10 <\/span>\n\t\t\t<\/td>\n\n\t\t\t\thttp:\/\/service.re3data.org\/search?query=&subjects[]=31 Chemistry<\/a> <\/span>\n\t\t\t<\/td>\n\n\t\t\t\tResearch data repository search for Chemistry<\/b> (135 hits) <\/span>\n\t\t\t<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

\n‡<\/sup>In this instance the three MIME media types are chemical\/x-wavefunction<\/b>, chemical\/x-gaussian-checkpoint<\/b> and chemical\/x-gaussian-log<\/b>. See[1]<\/a><\/span> for chemical MIME (multipurpose internet media extensions).<\/small>\n<\/p>\n

\n

\n\tAnyone familiar with the standard ways of finding data (CAS, CSD, Reaxys) will appreciate that the above does not yet have the finesse to find eg sub-structures of chemical structures, synthetic procedures or molecular properties. My including it here is primarily to show some of the potential such systems have, and to remark particularly that the batch query capability of this infrastructure could indeed be used in the future to construct much more sophisticated systems.  Oh, and to the end-user at least, the searches shown above do not require institutional licenses to use. Both the data and its metadata is free, mostly with a CC0 or CC BY 3.0 license for re-use (the R of FAIR).\n<\/p>\n

\n\tIf more of interest related to this topic emerges at the ACS session,  I will report back here.<\/p>\n

References<\/h2>\n
  1. H.S. Rzepa, P. Murray-Rust, and B.J. Whitaker, \"The Application of Chemical Multipurpose Internet Mail Extensions (Chemical MIME) Internet Standards to Electronic Mail and World Wide Web Information Exchange\", Journal of Chemical Information and Computer Sciences<\/i>, vol. 38, pp. 976-982, 1998. https:\/\/doi.org\/10.1021\/ci9803233<\/a>\n\n<\/li>\n<\/ol>\n\n<\/div> ","protected":false},"excerpt":{"rendered":"

    The upcoming ACS national meeting in San Diego has a CINF (chemical information division) session entitled "Global initiatives in research data management and discovery". I have highlighted here just one slide from my contribution to this session, which addresses the discovery aspect of the session. 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