Open Notebook Science Challenge




Sponsors of previous challenges


RSC Open Notebook Science Awards - Apply Here


The first round of this challenge calls upon people with access to materials and equipment to measure the solubility of compounds (aldehydes, amines and carboxylic acids are a priority) in organic solvents and report their findings using Open Notebook Science. (View the cumulative list of results or as a web query interface (courtesy of Rajarshi Guha) or in a book format. Note: some of these values may be approximate - see respective notebook pages to ascertain assumptions and methods.)


Understanding exactly how an experiment was performed is essential to the efficient progress of science. There are no absolute facts in the scientific literature; every measurement reported is only meaningful within the full context of how it was generated. The purpose of a laboratory notebook is to report as much of this context as is reasonable. But to find trends data must be abstracted to a level where they can be manipulated in tables and charts. This is not a problem as long as one can drill down from each data point in a chart to the full context found in the laboratory notebook.

For example, a Google search for "vanillin solubility in THF" pulls up a lab book page EXP207 where it is reported to be 3.89M. This number might be used in a table of someone trying to quantify trends or test a mathematical model, in which case reliability of the number is important. By reading the lab notebook page it becomes clear that 118.5 mg of solid was measured on a scale with 0.1 mg accuracy. However only one measurement was obtained. All kinds of other details which might be important are provided, for example how long the mixture was vortexed, at what temperature and the physical appearance after evaporation. If this number turns out to be an outlier, one can investigate if a calculation error was the cause by inspecting the linked spreadsheet.

However, if a researcher is simply looking for the feasibility of making up a 2M solution of vanillin in THF for a reaction the margin of acceptable error is so wide that the answer is almost certainly "yes".

The purpose of Open Notebook Science is to allow immediate communication of scientific results. The value of these results will depend upon the quality of the laboratory notebook and the linked raw data. Publication in peer-reviewed journals is still an extremely important part of this process but it is not an appropriate [[#|vehicle]] for the efficient communication of this type of information.

In fact, one of the motivations for participating in this project is that we will collect data from sufficiently well recorded experiments and publish them in a peer-reviewed journal with the participation of the researchers as co-authors. We aim to build a mathematical model to predict solubility using the results obtained from this project. Solubility data from non-aqueous solvents is still quite sparse (for example see the NIST solubility database)

From a larger perspective, these experiments fit within a project to synthesize new anti-malarial agents using the Ugi reaction. By being able to predict the solubility of starting materials and product, we postulate that we can predict an optimal solvent and concentration to carry out the reaction and isolate the Ugi product by simple filtration. For more on this approach see: Bradley, Jean-Claude, Mirza, Khalid, Owens, Kevin, Osborne, Tom, and Williams, Antony. Optimization of the Ugi reaction using parallel synthesis and automated liquid handling. Available from Nature Precedings <> (published in JoVE - J Vis Exp. 2008 Nov 11;(21). pii: 942. doi: 10.3791/942).


Simply request an account on this wiki and [[#|start]] recording experiments using a format similar to UC-EXP207 . The organizers will provide feedback in the form of comments in bold directly on the wiki. Hitting the Recent Changes link on the left navigation bar is a good way to keep track of edits.

We are looking for teams to design creative procedures to measure solubility efficiently. Several methods will in fact be required for different types of compounds. For example the method in UC-EXP207 failed to accurately measure the compounds of lower solubility.




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