Jean-Claude Bradley presents at the University of Delaware Tuesday Tech Talks on February 12, 2013. The aim is to make a compelling case that openness is valuable to the educational process and augmenting scientific knowledge. Specific examples in chemistry relating to solubility, melting point and recrystallization will be detailed, as well as the technical solutions that have proved most useful.
Q-Factor HISPOL Quiz-6th April 2024, Quiz Club NITW
The Value of Openness in Research and Teaching
1. The value of Openness in
Research and Teaching
University of Delaware
Tuesday Tech Talks
Jean-Claude Bradley
Associate Professor of Chemistry
Drexel University
February 12, 2013
2. The story of the enigmatic solvent
Sophomore Organic Chemistry lab at Drexel
University
Lab procedure
required
recrystallization
from ethyl acetate
and synthesis not
reliable
3. Searching for a logical reason
• The synthesis of DBA is widespread in
organic teaching labs
• Methods vary but ethyl acetate is often
used to recrystallize DBA
• Its use traces back to a paper from 1903
• However the solubility of DBA in ethyl
acetate was apparently never reported
4. Developing a rational method to choose a
synthesis and recrystallization solvent – in the
open
Matthew McBride
5. An example of a failed experiment in an Open
Notebook with useful information
14. The Recrystallization App produces and uses
Open 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
35. Open Chemical Property Matrix (OCPM)
Boiling point Vapor
pressure
Flash point
Abraham Melting point
descriptors
logP
Aqueous Octanol
solubility solubility
36. Conclusions
More openness in chemistry can make science more efficient
Provide interfaces that make sense to the end users:
Open Data, Open Models and Open Source Software to modelers
Apps (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)