Posts Tagged ‘United Kingdom’
Sunday, June 2nd, 2013
A few years ago, we published an article which drew a formal analogy between chemistry and iTunes (sic)[1]. iTunes was the first really large commercial digital music library, and a feature under-the-skin was the use of meta-data to aid discoverability of any of the 10 million (26M in 2013) or so individual items in the store.‡ The analogy to digital chemistry and discoverability of the 70 or so million known molecules is, we argued, a good one.
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References
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O. Casher, and H.S. Rzepa, "SemanticEye: A Semantic Web Application to Rationalize and Enhance Chemical Electronic Publishing", Journal of Chemical Information and Modeling, vol. 46, pp. 2396-2411, 2006. http://dx.doi.org/10.1021/ci060139e
Tags:Apple, BBC, Chemical IT, digital photography, engineer, Google, Historical, HTML, metadata, opendata, RDF, search term, Steve Bachrach, United Kingdom
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Saturday, July 21st, 2012
I blogged about this two years ago and 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 can retrieve these from the repository. Now in 2012, such repositories are more important than ever.
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Tags:API, Chemical IT, Chemspider, computational chemistry, Digital respository, Imperial College, InChI Key, Mark Hahnel, Matt Harvey, opendata, pubchem, QRCode, Skolnik, United Kingdom, wikipedia
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Friday, January 6th, 2012
I thought I would launch the 2012 edition of this blog by writing about shared space. If you have not come across it before, it is (to quote Wikipedia), “an urban design concept aimed at integrated use of public spaces.” The BBC here in the UK ran a feature on it recently, and prominent in examples of shared space in the UK was Exhibition Road. I note this here on the blog since it is about 100m from my office.
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Tags:BBC, Chemical IT, chemist, General, semantic web, shared space, Tutorial material, United Kingdom
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Sunday, November 13th, 2011
Following on from Armstrong’s almost electronic theory of chemistry in 1887-1890, and Beckmann’s radical idea around the same time that molecules undergoing transformations might do so via a reaction mechanism involving unseen intermediates (in his case, a transient enol of a ketone) I here describe how these concepts underwent further evolution in the early 1920s. My focus is on Edith Hilda Usherwood, who was then a PhD student at Imperial College working under the supervision of Martha Whitely.1
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Tags:200-300, by-product, Christopher Ingold, energy, free energy, Hilda Usherwood, Historical, Imperial College, Interesting chemistry, Martha Whitely, microwave, polymerization, RSC Publishing, United Kingdom
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Friday, October 21st, 2011
Organic chemists have been making (more or less pure) molecules for the best part of 180 years. Occasionally, these ancient samples are unearthed in cupboards, and then the hunt for their origin starts. I have previously described tracking down the structure of a 120 year-old sample of a naphthalene derivative. But I visited a colleague's office today, and recollected having seen a well-made wooden display cabinet there on a previous visit. Today I took a photo of one of the samples:
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Tags:August von Hofmann, chemicals, detective, first professor, Haifa, Historical, Institute of Technology, Interesting chemistry, professor of organic chemistry in the UK, Technion, United Kingdom, worth preserving chemical samples
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Sunday, October 9th, 2011
Steve Jobs death on October 5th 2011 was followed by a remarkable number of tributes and reflections on the impact the company he founded has had on the world. Many of these tributes summarise the effect as a visionary disruption. Here I describe from my own perspective some of the disruptions to chemistry I experienced (for another commentary, see here).
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Tags:Apple, by-product, chemical abstracts, Chemical IT, disruptive technologies, General, Historical, IBM, laser printer, Macintosh, nice chemical diagrams, online activities, online search, Samuel Butler, Steve Jobs, Tutorial material, United Kingdom
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Tuesday, July 12th, 2011
In 1986 or so, molecular modelling came of age. Richard Counts, who ran an organisation called QCPE (here I had already submitted several of the program codes I had worked on) had a few years before contacted me to ask for my help with his Roadshow. He had started these in the USA as a means of promoting QCPE, which was the then main repository of chemistry codes, and as a means of showing people how to use the codes. My task was to organise a speakers list, the venue being in Oxford in a delightful house owned by the university computing services. Access to VAX computers was provided, via VT100 terminals. Amazingly, these terminals could do very primitive molecular graphics (using delightfully named escape codes, which I learnt to manipulate).
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Tags:3D graphics, antimalarial, antimalarial pharmaceutical molecule, chemical, Chemical IT, co-processor, Florida, Gainesville, George Purvis, Halofantrine, haptic device, Historical, HTML, Interesting chemistry, Macintosh, Mike Webb, Ohio, Oxford, pharmaceutical, Richard Counts, security guard, tangled web, Tektronix, United Kingdom, United States, university computing services, University of Florida
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