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.
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. I learnt that by making TFL travel data openly available, some 11,000 developers (sic!) have registered for access, out of which some 600 travel apps have emerged.
The title refers to an upcoming symposium on the topic on 22-24 May, 2017. I quote here some of the issues tabled for discussion: Which data do we want to save, how and why and how long? What really needs to be reproducible? Are current reporting standards being used sufficiently? Are the current procedures for depositing data too onerous for scientists? Will technology, through increasing automation, fix most of the problems?
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. The site itself is at www.ch.ic.ac.uk/motm/perkin.html
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!
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. Firstly, what IS PIDapalooza [cite]10.5438/11.0001[/cite]? Well, it’s all about persistent identifiers, but don’t let that put you off! Another way of putting it is that it’s a way of finding things scientific on the Web.
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.
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.
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.
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. I start by defining a benzene ring with a centroid.
