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.
Posts Tagged ‘supervisor’
The provenance of scientific data – establishing an audit trail.
Thursday, March 30th, 2017Tags: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 »
The 2016 Bradley-Mason prize for open chemistry.
Tuesday, October 4th, 2016Peter Murray-Rust and I are delighted to announce that the 2016 award of the Bradley-Mason prize for open chemistry goes to Jan Szopinski (UG) and Clyde Fare (PG).
Tags:Analytical chemistry, chemical information, chemical insight, Cheminformatics, Chemistry, Chemometrics, Clyde Fare, Company: GitHub, computation chemical research projects, computational chemistry, computing, Cross-platform software, driver, GitHub, Jan Szopinski, machine learning, open sourcing software development, opensource healthchecker software, Peter Murray-Rust, public web sites, Python, quantum chemical calculation, quantum chemical codes, quantum chemical data, quantum chemical research, Quotation, Server & Database Software, simulation, Software, supervisor, sustainable software conference prize, Technology/Internet
Posted in Bradley-Mason Prize for Open Chemistry | No Comments »
Kinetic isotope effect models as a function of ring substituent for indole-3-carboxylic acids and indolin-2-ones.
Wednesday, January 20th, 2016The original strategic objective of my PhD researches in 1972-74 was to explore how primary kinetic hydrogen isotope effects might be influenced by the underlying structures of the transition states involved. Earlier posts dealt with how one can construct quantum-chemical models of these transition states that fit the known properties of the reactions. Now, one can reverse the strategy by computing the expected variation with structure to see if anything interesting might emerge, and then if it does, open up the prospect of further exploration by experiment. Here I will use the base-catalysed enolisation of 1,3-dimethylindolin-2-ones and the decarboxylation of 3-indole carboxylates to explore this aspect.
Tags:aqueous solution, Brian Challis, can construct quantum-chemical models, computed free energy barrier matches, Dan Singleton, free energy barrier, free energy barriers, Kinetic isotope effect, Organic chemistry, Physical organic chemistry, quantum-chemical models, supervisor
Posted in reaction mechanism | No Comments »
A two-publisher model for the scientific article: narrative+shared data.
Sunday, September 15th, 2013I do go on rather a lot about enabling or hyper-activating[cite]10.1039/P29950000007[/cite] data. So do others[cite]10.1038/nj7461-243a[/cite]. Why is sharing data important?
Tags:chemical tagger, data mining, datument, David Scheschkewitz, e-notebook, Google, opendata, Peter Murray-Rust, pre-processor, researcher, scientific tool, supervisor, United Kingdom
Posted in Chemical IT, Interesting chemistry | 9 Comments »