The deployment of an app from Open Data feedsand algorithms: Recommending recrystallization solvents ACS-CINF Symposium Jean-Claude Bradley Associate Professor of Chemistry Drexel University December 13, 2012
The importance of recrystallization• Generally preferred if there is a known solvent that gives a good yield• Scales much more easily and cheaply than chromatography• However, for new compounds much trial and error may be needed
What are good solvents to recrystallize benzoic acid? (Andrew Lang)
Click on the solvent to see temp curve (Andrew Lang)
Deliver melting point data via App (Andrew Lang)
How does it work?1. Look up the solvent boiling point2. Look up the room temperature solubility or predict it viaAbraham descriptors predicted from a model using theCDK3. Look up the solute melting point or predict it via amodel using the CDK4. Use the melting point and the solubility at roomtemperature to predict the solubility at boiling5. Calculate the predicted recrystallization yield
Openness in ChemistryThe Recrystallization App produces and usesOpen Data:• Open Solubility Collection and Models• Open Melting Point Collection and Models• Modeling depends mainly on CDK (Open Source Software with Open Descriptors)• Open Notebook Science WHY?
Open Data Collections are essential for this strategy Open transparent Data transformation Open Data Open Data Transparent chain of provenance
Open Melting Point DatasetsCurrently 20,000 compounds with Open MPs
What is the melting point of 4-benzyltoluene? American Petroleum Institute 5C PHYSPROP -30 C PHYSPROP 125 C peer reviewed journal (2008) 97.5 C government database -30 C government database 4.58 C
Dibenzalacetone libraries are promising for connecting the OCPM with useful applications
ConclusionsMore openness in chemistry can make science more efficientProvide interfaces that make sense to the end users:Open Data, Open Models and Open Source Software to modelersApps (smartphones, Google App Scripts, etc.) for chemists at the bench Acknowledgements Andrew Lang (code, modeling) Bill Acree (modeling, solubility data contribution) Antony Williams (ChemSpider services, mp data curation) Matthew McBride and Rida Atif (recrystallization and synthesis) Kayla Gogarty (OCPM)
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