bcce 2016 - chemdata api - univ. north. colorado
TRANSCRIPT
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ChemEdXData: experimental
and computational data for
general and physical
chemistry
Xavier Prat-Resina
Center for Learning Innovation
http://goo.gl/892xo0
ROCHESTER
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Outline
• Using the web for data-driven exercises
• Bring educational web resources to common
places
• ChemData: Make web resources last
• How to use the API
• GoogleSpreadsheets:
– Resources for General Chemistry
– Resources for Physical Chemistry
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Data-driven exercises
Remember Understand Apply Analyze
Evaluate
Unstructured data
Non-linear
Non-sequential
Open-ended
1. Choose some data
2. Represent it
3. Find patterns
4. Find exceptions
The webStatic, “precooked”
data
1. Look at this graph
2. See what I want you to see
3. Explain how everything perfectly fits
4. No exceptions
http://chemdata.r.umn.edu
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Sorting, filtering tables
Organic molecules
ChemEd X Data
http://chemdata.r.umn.edu
J. Chem. Educ., 91(9), 1501-1504, 2014
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Based on “Periodic Table Live” graphs http://www.chemeddl.org/resources/ptl/charts/
Periodic table trends
ChemEd X Data
http://chemdata.r.umn.edu
J. Chem. Educ., 91(9), 1501-1504, 2014
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Feedback on ChemEdXData web
• Reviewers: It would be nice if you could plot
different functional groups with diff. colors.
• Students: How can I add more sets?
• For educational web resources one must
optimize the “user friendliness” and avoid any
technical barrier: bring them to common places
For student activitiesFor authors of resources
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So I’m going to build a new
“database”
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Why do we need yet another DB?
• But, in some cases, you need one:
– Pedagogical reasons: preselect a collection
• For data-driven exercises
• For randomly generated exercises
• Provide guidance to students and avoid information
overload
– Technical reasons:
• Hard to find calculated or experimental data
• Avoid depend on third-party server
Depending on what you want, one does not
need to build a collection or a database.http://chemdata.r.umn.edu/jmol/#ch3cl/dichloromethane/chcl3/ccl4
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Cheminformatics
OpenBabel
CIR, Opsin
(Others...)
Geometry
and
conformers
Database’s ID:
CAS, PubChem…
Names
Atomic charges
MEP, Dipole
Identifiers:
InChi, smiles
NMR spectraSubstructures
(smarts),
Functional groups
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How to bring educational data to common
places and make them last?
Pedagogical
Collections
API
http://chemdata.r.umn.edu/api/?collection==organic&name==Chloromethane
No binary database
Platform independent
No external connections
No dependecies
JSON: Easy to add/modify/remove
…but not for the uninitiated...
ChemEdXData Third-party
For everyone For authors
Spreadsheets
For student activities
Calculations
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API: ChemData Collections
Quantum calculations:
Vibrations, MO, Dipoles
918 molecules
Organic: Experimental data
BP, MP, DH, Cv, K
355 molecules
Elements:
cov, ionic radii, MP, BP
consecutive IE, density
http://chemdata.r.umn.edu/api/tables.php
For student activities
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ChemData on Google Spreadsheets
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ChemData+GoogleSpreadsheets
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ChemData+GoogleSpreadsheets
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Data-driven exercises in PChem
U,Cv,S
Θrot,
ZPE
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Calculated resonant structureshttp://chemdata.r.umn.edu/api/?collection==models360&name==Carbonate%20ion&image==nrt
NRT:
Weinhold’s
Natural
Resonance
Theory
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Calculated resonant structures
http://chemdata.umr.umn.edu/api/?
collection==models360&
name==sulfate%20ion&
image==nrt
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Conclusions
• ChemEdXData works on the web but we
need to bring Chemistry resources to
“common places”
• The ChemData API is designed to make
resources last longer, open and independent.
• It can be used in the class for data-driven
exercises in General Chemistry and Physical
Chemistry using Google SpreadSheets.