Posts Tagged ‘Nuclear magnetic resonance’

MOLinsight: A web portal for the processing of molecular structures by blind students.

Friday, March 31st, 2017
No Gravatar

Occasionally one comes across a web site that manages to combine being unusual, interesting and also useful. Thus www.molinsight.net is I think a unique chemistry resource for blind and visually impaired students.

(more…)

The provenance of scientific data – establishing an audit trail.

Thursday, March 30th, 2017
No Gravatar

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. 

(more…)

Hydrogen bonding to chloroform.

Monday, November 14th, 2016
No Gravatar

Chloroform, often in the deuterated form CDCl3, is a very common solvent for NMR and other types of spectroscopy. Quantum mechanics is increasingly used to calculate such spectra to aid assignment and the solvent is here normally simulated as a continuum rather than by explicit inclusion of one or more chloroform molecules. But what are the features of the hydrogen bonds that form from chloroform to other acceptors? Here I do a quick search for the common characteristics of such interactions.

(more…)

Managing (open) NMR data: a working example using Mpublish.

Monday, August 1st, 2016
No Gravatar

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.

(more…)

Research data: Managing spectroscopy-NMR.

Wednesday, March 16th, 2016
No Gravatar

At the ACS conference, I have attended many talks these last four days, but one made some “connections” which intrigued me. I tell its story (or a part of it) here.

(more…)