ICCE 2014: The Green Lab Notebook
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The Green Lab Notebook: Chemical intelligence and green informatics in a mobile app Holly K.M. Hampson Alex M. Clark July 2014 © 2014 Molecular Materials Informatics, Inc. http://molmatinf.com
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Green chemistry is an important subject that needs to be a part of every chemist's education, as well as a part of the daily routine of the professional synthetic chemist. This talk describes how a new app can be used to bring green chemistry metrics to reaction descriptions, once they are captured in a proper cheminformatics format. It also describes some of the additional data resources that can be incorporated into the user experience, and how this helps both students and professionals.
Transcript of ICCE 2014: The Green Lab Notebook
The Green Lab Notebook:!!
Chemical intelligence and green informatics in a mobile app
Holly K.M. Hampson!Alex M. Clark
July 2014
© 2014 Molecular Materials Informatics, Inc.! http://molmatinf.com
MOLECULAR MATERIALS INFORMATICS
• Green chemistry is like a distinct profession: - its own journals, grants, conferences…
• Students need to develop habits early
• Professionals need information access
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Green!Chemistry
Chemistry!Students
Professional!Chemists
MOLECULAR MATERIALS INFORMATICS
Software Can Help
• percentage yield
• atom efficiency
• process mass intensity
• E-factor
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Calculations Information
• greener solvents
• sustainable feedstocks
• hazardous byproducts
• benign reactions
MOLECULAR MATERIALS INFORMATICS
Mobile App
• Mobile: the platform of the future
• Where the action is: UX/UI innovation
• Where the students are now: iPhones, iPads, etc.
• Needs to be accessible, affordable, simple, effective…
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MOLECULAR MATERIALS INFORMATICS
Making Aspirin• The quintessential
undergraduate reaction…
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Reactants
Reagents
Products
MOLECULAR MATERIALS INFORMATICS
Entering Quantities
• Use the app to enter quantities for each reaction component
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• Automagic calculation of molecular weight, moles, volume ↔ mass (density, concentration), yield
MOLECULAR MATERIALS INFORMATICS
Calculations7
Yield
E-factorProcess Mass Intensity
Atom Economy
actual product amount
theoretical product amount
product molecular weight
reactant molecular weight
ΣΣ
reactant mass
product mass
ΣΣ
waste mass
product mass
ΣΣ
☞ 100% ☞ 100%
☞ 1 ☞ 0
MOLECULAR MATERIALS INFORMATICS
Automatic Green Metrics• Green metrics are always calculated…
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• … always shown, always stored
• These metrics become as accessible as yield
• Easier to compare & optimise for greenness
MOLECULAR MATERIALS INFORMATICS
Solvents• Choice of solvent has a huge
impact on green profile
• Curated data regarding:
Safety!Health!Flammability!Environmental impact!Waste disposal!Reactivity!Lifecycle
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MOLECULAR MATERIALS INFORMATICS
Using Solvents10
MOLECULAR MATERIALS INFORMATICS
Feedstocks
• Not all starting materials are created equal
• Some can be made from renewable sources
• Lab notebook is a chance to guide & educate
• Curation is a work in progress…
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MOLECULAR MATERIALS INFORMATICS
Transforms
• Chemical reactions can be curated as transforms
• Can be used to search for ways to design a reaction
• Curation of green transforms is a way to encourage preferred reaction pathways
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1 2 3 45
6 1 2 3
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MOLECULAR MATERIALS INFORMATICS
Availability• The Green Lab Notebook (GLN) app should
be in the iTunes AppStore by autumn
• For iPhones, iPods & iPads
• In the meanwhile, check out:
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Green Solvents
Lab Solvents
Reaction101
Yield101
Acknowledgments
http://molmatinf.com http://molsync.com http://cheminf20.org !
@aclarkxyz
• Sean Ekins (Green Solvents)
• Inquiries to [email protected]
