Rapid dissemination of chemical information for people and machines using Open Notebook Science March 30, 2011 American Chemical Society Meeting Jean-Claude Bradley Department of Chemistry Drexel University Andrew Lang Department of Mathematics Oral Roberts University
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Open Notebook Science Web Services - ACS Spring 2011
Jean-Claude Bradley presents on March 30, 2011 at the American Chemical Society on Rapid Dissemination of Chemical Information for people and machines using Open Notebook Science.
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Rapid dissemination of chemical information for people and machines using
Open Notebook Science
March 30, 2011
American Chemical Society Meeting
Jean-Claude Bradley
Department of ChemistryDrexel University
Andrew Lang
Department of MathematicsOral Roberts University
Motivation: Faster Science, Better Science
There are NO FACTS, only measurements embedded
within assumptions
Open Notebook Science maintains the integrity of data
provenance by making assumptions explicit
TRUST
PROOF
First record then abstract structure
In order to be discoverable use Google friendly formats (simple HTML, no login)
In order to be replicable use free hosted tools (Wikispaces, Google Spreadsheets)
Strategy for an Open Notebook:
Crowdsourcing Solubility Data
ONS Challenge Judges
ONS Challenge Award Winners
Data provenance: From Wikipedia to…
…the lab notebook and raw data
Calculations Made Public on Google Spreadsheets
Interactive NMR spectra using JSpecView and JCAMP-DX
Raw Data As Images
Splatter?
Some liquid
YouTube for demonstrating experimental set-up
The importance of raw data availability
Missed in a prior publication on solubility
for this compound
Solubilities collected in a Google Spreadsheet
Rajarshi Guha’s Live Web Query using Google Viz API
Web services for summary data
(Andrew Lang)
Web service calls from within a Google Spreadsheet for solubility measurement and
prediction
(Andrew Lang)
Integration of Multiple Web Services to Recommend Solvents for Reactions