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
4
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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]
