Archive for the ‘Chemical IT’ Category
Saturday, October 17th, 2020
The title of this post indicates the exciting prospect that a method of producing a room temperature superconductor has finally been achived[1]. This is only possible at enormous pressures however; >267 gigaPascals (GPa) or 2,635,023 atmospheres.
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References
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E. Snider, N. Dasenbrock-Gammon, R. McBride, M. Debessai, H. Vindana, K. Vencatasamy, K.V. Lawler, A. Salamat, and R.P. Dias, "Room-temperature superconductivity in a carbonaceous sulfur hydride", Nature, vol. 586, pp. 373-377, 2020. http://dx.doi.org/10.1038/s41586-020-2801-z
Posted in Chemical IT, Interesting chemistry | No Comments »
Saturday, August 29th, 2020
The folks at DataCite have announced a new research object discovery service which aims to give users a “comprehensive overview of connections between entities in the research landscape”. The portal https://commons.datacite.org acts as the entry point for three basic types of persistent identifiers (PIDs);
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Saturday, April 11th, 2020
In the previous post, I introduced three of a new generation of search engines specialising in the discovery of data. Data has some special features which make its properties slightly different from the conceptual (or natural language) searches we are used to performing for general information and so a search engine specifically for data is invariably going to reflect this. At the simplest level, the data search can retain much of the generic simplicity of a regular search, but to exploit the unique features of data, one really does have to move on to an advanced mode. Here, by introducing a set of search definitions that gradually increase in specificity and power, I hope to convey some of the flavour of one way in which this could be done.
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Tuesday, April 7th, 2020
Chemists have long been familiar with search engines that aspire to index a large proportion of the chemical literature. Think for example the old-generation (and commercial) SciFinder (Scholar) and Reaxys or those that arrived in the 1990s in the online era‡ such as the non-commercial Pubchem or ChemSpider (there are more). But you may not be as familiar with the latest generation of global search engines and here I will focus on three relatively new ones that specialise specifically in tracking down data rather than just publications.
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Saturday, March 21st, 2020
A PID or persistent identifier has been in common use in scientific publishing for around 20 years now. It was introduced as a DOI (Digital Object Identifier), and the digital object in this case was the journal article. From 2000 onwards, DOIs started appearing for most journal articles, journals having obtained them from a registration agency, CrossRef. This is a not-for-profit organisation set up by a publishers association for the purpose. Most readers of journal articles started to use this DOI as an easier way of navigating through invariably different and sometimes confusing metaphors set up by any given journal to navigate through its issues. Readers slowly learnt to prepend the URL http://dx.doi.org/ to the DOI to “resolve” it directly to what is known as the “landing page” of the article. More recently, the prefix recommendation has changed to the slightly shorter https://doi.org/ form. Few readers are aware however that the DOI can serve a much more interesting purpose than just taking you to the article landing page. This post will explore a few of these extras.
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Sunday, August 4th, 2019
In the pipeline reports on an intriguing new ring system acting as an isostere for morpholine. I was interested in how the conformation of this ring system might be rationalised electronically and so I delved into the article.[1] Here I recount what I found.
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References
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H. Hobbs, G. Bravi, I. Campbell, M. Convery, H. Davies, G. Inglis, S. Pal, S. Peace, J. Redmond, and D. Summers, "Discovery of 3-Oxabicyclo[4.1.0]heptane, a Non-nitrogen Containing Morpholine Isostere, and Its Application in Novel Inhibitors of the PI3K-AKT-mTOR Pathway", Journal of Medicinal Chemistry, vol. 62, pp. 6972-6984, 2019. http://dx.doi.org/10.1021/acs.jmedchem.9b00348
Posted in Chemical IT, Interesting chemistry | 6 Comments »
Tuesday, July 2nd, 2019
I have had some interesting discussions recently regarding metadata. What emerges is that it can be quite a broadly defined concept and it is clear that a variety of answers might be obtained when asking the simple question “what is it useful for?” Here I set out some of my answers to that question.
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Posted in Chemical IT | 2 Comments »
Thursday, April 18th, 2019
In a previous post, I looked at the Findability of FAIR data in common chemistry journals. Here I move on to the next letter, the A = Accessible.
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Tags:Academic publishing, automatic processing, Data management, Digital Object Identifier, EIDR, FAIR data, Findability, Identifiers, Information, Information architecture, Information science, Knowledge, Knowledge representation, metadata, mining, Open Archives Initiative, RDF, Records management, representative, standardized communication protocol, Technical communication, Technology/Internet, Web design, Written communication, XML
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Friday, April 12th, 2019
In recent years, findable data has become ever more important (the F in FAIR). Here I test that F using the DataCite search service.
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Tags:Academic publishing, DataCite, Digital Object Identifier, Digital technology, Elsevier, Findability, Identifiers, Information, Information architecture, Information science, Knowledge, Knowledge representation, search service, Web design
Posted in Chemical IT | 1 Comment »
Monday, April 8th, 2019
The conventional procedures for reporting analysis or new results in science is to compose an “article”, augment that perhaps with “supporting information” or “SI”, submit to a journal which undertakes peer review, with revision as necessary for acceptance and finally publication. If errors in the original are later identified, a separate corrigendum can be submitted to the same journal, although this is relatively rare. Any new information which appears post-publication is then considered for a new article, and the cycle continues. Here I consider the possibilities for variations in this sequence of events.
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Tags:Academic publishing, American Chemical Society, author, Business intelligence, Company: DataCite, CrossRef, data, Data management, DataCite, editor, EIDR, Information, Information science, JSON, Knowledge representation, Metadata repository, Records management, Technology/Internet, The Metadata Company
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