White House Open Notebook Science Poster
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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.
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White House Open Notebook Science Poster
- 1. RESEARCH POSTER PRESENTATION DESIGN 息 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