COLLABORATION USING OPEN NOTEBOOK SCIENCE IN ACADEMIA - Collaborative Computational Technologies for Biomedical Research - page 436

up to collect all such solubility requests from either people or autonomous
agents [129]. Early on, related projects were discovered. These include the
e-malaria project at Southampton University [130] and the Synaptic Leap
[131]. A connection with Southampton University and the Synaptic Leap
would eventually intersect with UsefulChem in important ways. A collabora-
tion between JCB and Mesa Analytics and Computing via a Small Business
Innovation Research (SBIR) award demonstrated that it is possible for aca-
demia and industry to work openly on a drug discovery software project [132].
X-ray crystallographer Matthias Zeller from Youngstown State University
contributed to the UsefulChem project by providing a crystal structure for one
of the Ugi products [133]. In June 2008 Richard Stephenson from Southampton
University further contributed by setting up an eCrystals repository for Drexel
where UsefulChem crystal structures could be shared openly [134]. A collabo-
ration with Brent Friesen at Dominican University was initiated involving the
synthesis of new Ugi products in his sophomore organic chemistry teaching
laboratory [135, 136]. He incorporated the ONS Solubility Challenge as the fi rst
week of his laboratory [137]. The Spectral Game was made available on Second
Life [138] and then on the Web [139]. It was reported a few months later in a
paper in the Journal of Cheminformatics [140]. This was only possible because
of the contributions of NMR spectra by chemists as open data when uploading
to ChemSpider. This includes spectra that are routinely obtained as part of the
UsefulChem project and demonstrates that, by making data open, collabora-
tive projects not initially imagined at the time of submission can quickly arise.
The usefulness of reporting raw laboratory notebook data was demon-
strated in the summer of 2009 when an article with surprising results appeared
in the Journal of the American Chemical Society [141] , specifi cally the observa-
tion of an oxidation by a reducing agent. Social networks such as FriendFeed
spread the information very quickly and to enough chemists that two groups
(UsefulChem and Totally Synthetic) attempted to reproduce some of the
experiments and another found a precedent from the literature explaining the
phenomenon. In this case it was critical for the two groups to produce the raw
NMR data which could be unambiguously interpreted by the chemistry com-
munity. Simply reporting without proof that the experiment had not worked
would not have been unequivocal.

25.4 OPEN NOTEBOOK SCIENCE SOLUBILITY
CHALLENGE COLLABORATIONS

25.4.1 Crowdsourcing Solubility Measurements

In September 2008 the ONS Challenge was announced to attempt to crowd-
source the measurement of nonaqueous solubility using open notebooks based
on the same Wikispaces and Google spreadsheet platforms as the UsefulChem
project [142]. There are currently about 200 specifi c solubility queries per day
utilizing the results of the Challenge, originating mainly from Google and