This document summarizes an open notebook science application for predicting melting points, solubility, and recommending recrystallization solvents. The application uses open data and open source software to make predictions about melting points and solubility that can then be used to select optimal recrystallization solvents. It provides open web services and models for properties like melting point and solubility that were developed using open data and are intended to increase transparency and reproducibility in chemistry.

1. RESEARCH POSTER PRESENTATION DESIGN © 2011
www.PosterPresentations.com
Open Notebook Science: Applications for predicting melting points,
solubility and recommending recrystallization solvents
• 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
The importance of recrystallization
Our Recrystallization App
Openness in Chemistry Using ONS to clearly determine MP of 4-BT
Open web services for solubility
Open Collection of Reaction Attempts
Jean-Claude Bradley* and Matthew McBride (Drexel University)
Andrew Lang (Oral Roberts University)
Incompatible values marked as DONOTUSEOpen Melting Point Collections (27,000)
How Does it Work?
Open Melting Point Modeling (CDK)
Open Notebook Science
Calling MP web services: GoogleAppsScripts
1. Look up the solvent boiling point
2. Look up the room temperature solubility or
predict it via Abraham descriptors predicted
from a model using the CDK
3. Look up the solute melting point or predict it
via a model using the CDK
4. Use the melting point and the solubility at
room temperature to predict the solubility at
boiling
5. Calculate the predicted recrystallization yield
Click on the Solvent for the solubility curve
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
Data
Open
Data
Open
Data
transparent
transformation
American Petroleum Institute 5 C
PHYSPROP -30 C
PHYSPROP 125 C
peer reviewed journal (2008) 97.5 C
government database -30 C
government database 4.58 C
What is the Melting Point of 4-benzyltoluene?
ONS page
There are NO FACTS,
only measurements embedded within
assumptions
Open Notebook Science maintains
the integrity of data provenance by
making assumptions explicit
Abraham Model for solubility predictions in about 100 solvents
An example of a “failed experiment” in an Open
Notebook with useful information