Archive for the ‘Chemical IT’ Category
Thursday, March 30th, 2017
In an era when alternative facts and fake news afflict us, the provenance of scientific data becomes ever more important. Especially if that data is available as open access and exploitable by others for both valid scientific reasons but potentially also by those with other motives. Here I consider the audit trail that might serve to establish data provenance in one typical situation in chemistry, the acquisition of NMR instrumental data.
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Tags:Acquisition, Archival science, author, collection software, Company: NMR, data, Data management, data processing software, Evidence law, instrument data collection software, local authentication systems, Mestrenova, MestreNova system, Nuclear magnetic resonance, principal investigator, Provenance, Scientific method, service manager, spectrometer software, supervisor, Technology/Internet, Terminology
Posted in Chemical IT | 2 Comments »
Sunday, March 5th, 2017
Living in London, travelling using public transport is often the best way to get around. Before setting out on a journey one checks the status of the network. Doing so today I came across this page: our open data from Transport for London.
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Tags:API, chemical databases, City: London, Company: TfL, Government, Greater London, Local government in London, London, Passenger Transportation Ground & Sea - NEC, PDF, Public transport, Route planning software, search engine, Sustainable transport, Technology/Internet, Transport, Transport for London, travel apps, travel data, XML
Posted in Chemical IT | No Comments »
Thursday, February 2nd, 2017
Almost exactly 20 years ago, I started what can be regarded as the precursor to this blog. As part of a celebration of this anniversary,[cite]10.3390/molecules22040549[/cite] I revisited the page to see whether any of it had withstood the test of time. Here I recount what I discovered.
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Tags:10.5517, Advertising & Marketing - NEC, chemical context, chemical markup language, City: London, Commercial REITs - NEC, Company: Chime, Company: Eastman Kodak, Company: First Industrial, digital cameras, Digital Object Identifier, food additives, HTML, Imperial College, industrial strength HTML editor, Java, JavaScript, manufacturing factory, mauveine using molecular modelling software, Person Attributes, Photographic Equipment, Technology/Internet, validation tool, Web, web archaeology, web server, XML, year old Web pages
Posted in Chemical IT, Historical | 1 Comment »
Friday, November 25th, 2016
Another conference, a Cambridge satellite meeting of OpenCon, and I quote here its mission: “OpenCon is a platform for the next generation to learn about Open Access, Open Education, and Open Data, develop critical skills, and catalyze action toward a more open system of research and education” targeted at students and early career academic professionals. But they do allow a few “late career” professionals to attend as well!
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Tags:Academia, author, chemist, City: Cambridge, Company: Twitter, ELife, Erin McKiernan, keynote speaker, Max Planck Society, programmer, Simon Deakin, Social Media & Networking, speaker, Technology/Internet, Wellcome Trust
Posted in Chemical IT, General | 3 Comments »
Thursday, November 10th, 2016
This is sent from the Pidapalooza event in Reykjavik, Iceland, and is a short collection of notable things I learnt or which attracted my attention.
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Tags:active site, Bill Gates, City: Reykjavik, Country: Iceland, scientist, social media, Technology/Internet
Posted in Chemical IT | 1 Comment »
Sunday, October 16th, 2016
After sixty years of searching, the first non-templated double helical carbon-free inorganic molecular structure has been reported.[cite]10.1002/adma.201603135[/cite] That is so neat that I thought to load the 3D coordinates here for you to interact with and then to explore the prospect of using these coordinates to add some value with e.g. some chiroptical calculations.
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Posted in Chemical IT, crystal_structure_mining | 2 Comments »
Tuesday, August 16th, 2016
This week the ACS announced its intention to establish a “ChemRxiv preprint server to promote early research sharing“. This was first tried quite a few years ago, following the example of especially the physicists. As I recollect the experiment lasted about a year, attracted few submissions and even fewer of high quality. Will the concept succeed this time, in particular as promoted by a commercial publisher rather than a community of scientists (as was the original physicists model)?
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Tags:Academia, Academic publishing, article processing charge, author, Data publishing, Data sharing, food, Grey literature, Open access, Open science, PDF, Peter Murray-Rust, pre-print server, Preprint, preprint server, Public sphere, Publishing, Scholarly communication, Technology/Internet
Posted in Chemical IT | 1 Comment »
Monday, August 1st, 2016
In March, I posted from the ACS meeting in San Diego on the topic of Research data: Managing spectroscopy-NMR, and noted a talk by MestreLab Research on how a tool called Mpublish in the forthcoming release of their NMR analysis software Mestrenova could help. With that release now out, the opportunity arose to test the system.
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Tags:Acrobat, analysis software, chemical, Chemistry, City: San Diego, format type chemical/x-mnpub, media type, Mestrenova, non-commercial open software packages, Nuclear magnetic resonance, Nuclear magnetic resonance spectra database, Nuclear magnetic resonance spectroscopy, PDF, public key, Science, Scientific method, spectroscopy, Technology/Internet
Posted in Chemical IT | 3 Comments »
Wednesday, June 22nd, 2016
I previously used data mining of crystal structures to explore the directing influence of substituents on aromatic and heteroaromatic rings. Here I explore, quite literally, a different angle to the hydrogen bonding interactions between a benzene ring and OH or NH groups.
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Tags:10.1021, 10.1107, 10.5517, aromaticity, benzene, Centroid, chemical bonding, data mining, Functional groups, Hydrogen bond, Physical organic chemistry, Pyridine, Simple aromatic rings, Supramolecular chemistry
Posted in Chemical IT, crystal_structure_mining | 3 Comments »