Archive for the ‘Chemical IT’ Category
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.[1] 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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References
- D. Pfister, K. Schäfer, C. Ott, B. Gerke, R. Pöttgen, O. Janka, M. Baumgartner, A. Efimova, A. Hohmann, P. Schmidt, S. Venkatachalam, L. van Wüllen, U. Schürmann, L. Kienle, V. Duppel, E. Parzinger, B. Miller, J. Becker, A. Holleitner, R. Weihrich, and T. Nilges, "Inorganic Double Helices in Semiconducting SnIP", Advanced Materials, vol. 28, pp. 9783-9791, 2016. https://doi.org/10.1002/adma.201603135
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 »
Friday, June 3rd, 2016
The title might give it away; this is my 500th blog post, the first having come some eight years ago. Very little online activity nowadays is excluded from measurement and so it is no surprise that this blog and another of my "other" scholarly endeavours, viz publishing in traditional journals, attract such "metrics" or statistics. The h-index is a well-known but somewhat controversial measure of the impact of journal articles; here I thought I might instead take a look at three less familiar ones – one relating to blogging, one specific to journal publishing and one to research data.
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Tags:Country: Svalbard and Jan Mayen, CrossRef, head of information resources, HTML, Imperial College, librarian, online activity, Online Usage, PDF, researcher, search engines, usage statistics portal
Posted in Chemical IT | 4 Comments »
Monday, May 30th, 2016
This is a follow-up to one aspect of the previous two posts dealing with nucleophilic substitution reactions at silicon. Here I look at the geometries of 5-coordinate compounds containing as a central atom 4A = Si, Ge, Sn, Pb and of the specific formula C34AO2 with a trigonal bipyramidal geometry. This search arose because of a casual comment I made in the earlier post regarding possible cooperative effects between the two axial ligands (the ones with an angle of ~180 degrees subtended at silicon). Perhaps the geometries might expand upon this comment?
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Tags:Anomer, Anomeric effect, Carbohydrate chemistry, Carbohydrates, Ligand, Molecular geometry, Physical organic chemistry, Stereochemistry, Stereoelectronic effect, Trigonal bipyramidal molecular geometry
Posted in Chemical IT, crystal_structure_mining | 3 Comments »
Tuesday, May 24th, 2016
I occasionally post about "RDM" (research data management), an activity that has recently become a formalised essential part of the research processes. I say recently formalised, since researchers have of course kept research notebooks recording their activities and their data since the dawn of science, but not always in an open and transparent manner. The desirability of doing so was revealed by the 2009 "Climategate" events. In the UK, Climategate was apparently the catalyst which persuaded the funding councils (such as the EPSRC, the Royal Society, etc) to formulate policies which required all their funded researchers to adopt the principles of RDM by May 2015 and in their future researches. An early career researcher here, anxious to conform to the funding body instructions, sent me an email a few days ago asking about one aspect of RDM which got me thinking.
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Tags:Academic publishing, chemical identifiers, chemical names and chemical terms, chemical tagger page, CrossRef, Data management, Data management plan, DataCite, Identifiers, ORCiD, RDM, researcher, Royal Society, Singular spectrum analysis, Technical communication, Technology/Internet
Posted in Chemical IT | No Comments »