the value of openness in research and teaching
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The value of Openness in Research and
Teaching
Jean-Claude Bradley
February 12, 2013
University of Delaware
Associate Professor of ChemistryDrexel University
Tuesday Tech Talks
The story of the enigmatic solvent
Sophomore Organic Chemistry lab at Drexel University
Lab procedure required
recrystallization from ethyl
acetate and synthesis not
reliable
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
Developing a rational method to choose a synthesis and recrystallization solvent – in
the open
Matthew McBride
An example of a failed experiment in an Open Notebook with useful information
A failed experiment reveals the importance of aldehyde solubility
An example of a successful experiment in an Open Notebook
This synthesis will now be used in the revised organic teaching lab manual at Drexel
Incomplete information from the literature can be very problematic
Motivation: Faster Science, Better Science
The Recrystallization App
(Andrew Lang)
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)
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
Open Melting Point DatasetsCurrently 20,000 compounds with Open MPs
Contributing to Science while Teaching it:
Chemical Information Retrieval Class
The Chemical Information Validation Sheet
567 curated and referenced measurements from Fall 2010 Chemical Information Retrieval course
Each entry validated with an image
Alfa Aesar donates melting points to the public
Outliers for ethanol: Alfa Aesar and Oxford MSDS
Solubility Outlier List
Open Melting Point Explorer
(Andrew Lang)
Searching for aldol condensations of acetone in the Reaction Attempts
database
(Andrew Lang)
Open Random Forest modeling of Open Melting Point data using CDK descriptors
(Andrew Lang)
R2 = 0.78, TPSA and nHdon most important
Melting point prediction service
Web services for summary data
(Andrew Lang)
Using a Google Spreadsheet as a “dashboard interface” for reaction planning and analysis
Calling Google App Scripts
Calling Google App Scripts
(Andrew Lang and Rich Apodaca)
Google Apps Scripts for conveniently exploring melting
point data
A click away from an interactive NMR display (using JCAMP-DX format and ChemDoodle)
(Andrew Lang)
Open Melting Points in Supplementary Data Pages of Wikipedia (Martin Walker)
Google Apps Scripts web services
Chemistry Google App Scripts description sheet
(Andrew Lang and Rich Apodaca)
Open Chemical Property Matrix (OCPM)
logP
Abraham descriptors
Melting point
Aqueous solubility
Octanol solubility
Vapor pressure
Flash point
Boiling point
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 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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