![]() ![]() ![]() This latter article has several unusual attributes. Although the term datument was originally explicitly coined in a scientific context in 2004, arguably the first true datument on the topic of molecular science was published in a mainstream peer-reviewed chemistry journal had appeared as early as 2001. This portmanteau word refers to a data-rich document, and is used here to mean a document that describes a story of chemical research in a manner which allows the data underpinning the discourse to be provided as an integral part of that story. The second recounts the experiences learnt from modelling the catalysed alternating co-polymerisation of an alkene epoxide and carbon dioxide.Īn attempt will here be made to present both stories in the form of a chemical datument. The first involves a detailed analysis of the inner kernel of the Z-DNA duplex using modern techniques for interpreting the electronic properties of a molecule. My case here in this article will be based on my recent research experiences in two specific areas. It is in urgent need of reinvention one experiment in such was presented as a data-rich chemical exploratorium. Put simply, the main exchange mechanism, the scientific journal, is accepted as seriously lagging behind in its fitness for purpose. In the present article, I argue that the mechanisms for sharing both the underlying data, and the (semantic) models between scientists need to evolve in parallel with the increasing complexity of these models. Data in turn is often presented in the form of visual or temporal models that are constructed to illustrate molecular behaviour and the scientific semantics. Both these extremes, and everything in between, rely heavily on data. As a research discipline, chemistry has itself evolved over the last few decades to focus its metaphorical microscope on both far larger and more complex molecular systems than previously attempted, as well as uncovering a far more subtle understanding of the quantum mechanical underpinnings of even the smallest of molecules. Chemical sciences are often considered to stand at the crossroads of paths to many disciplines, including molecular and life sciences, materials and polymer sciences, physics, mathematical and computer sciences.
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