Biomedical Engineering Reference
In-Depth Information
example, a medicinal chemist may be investigating a particular area of struc-
ture space.
22.2.6.5 Analytical Data
The value of analytical data is as reference data
for comparing against other lab-generated data. Acquisition of a spectrum and
comparison against a validated reference spectrum speeds up the process of
sample verifi cation without the arduous process of full data analysis. As a
result of this general utility, ChemSpider has provided the ability to upload
spectral data of various forms against a chemical record such that an individual
chemical can have an aggregated set of analytical data to assist in structure
verifi cation. When uploaded to the database the depositor can choose whether
or not to make the data open [71] and the majority of data have been depos-
ited in this manner and are therefore available for download and reuse without
restriction. As a result of contributions from scientists supporting the vision
of ChemSpider as a valuable centralizing community-based resource for
chemical data for chemists, over 2000 spectra have been added to ChemSpider
in the past two years with additional data being added regularly [72]. These
data include infrared, Raman, mass spectrometric, and nuclear magnetic reso-
nance (NMR) spectra with the majority being
1
H and
13
C spectra. Spectral
data can be submitted in JCAMP format [73] and displayed in an interactive
applet [74] allowing zooming and expansion. Spectra can also be uploaded in
various image formats so that two-dimensional (2D) NMR spectra can also
be deposited to the database. These spectra are the foundation data for the
development of a spectral game to assist in the teaching of NMR spectral
interpretation [75] .
22.2.6.6 Multimedia: Images, Videos, and Sound Files
The vast majority
of Web traffi c today is consumed by the fl ow of data associated with image
and video fi les as the Web continues to become a large multimedia distribution
network. Chemistry ideally lends itself to multimedia content as it is rich in
color, characters, and experimental details which can best be communicated
through imagery and sound. ChemSpider has multimedia support via standard
embedded content such as YouTube videos [76] and the hosting of sound fi les
and images. Examples in the database include the impact of shining a laser on
a colorless solution [77] (see Fig. 22.4) as well as entertaining interviews and
videos regarding titanium [78] .
22.2.6.7 Linking Scientifi c Literature and Online Resources
The linking
of scientifi c articles regarding a particular compound (or in some cases related
compound) is clearly of value to a scientist searching for related information
about that chemical. Through its curation and annotation layer, ChemSpider
provides the ability for a user to associate one or more articles by linking
directly to a particular URL, entering a PubMed identifi er (PMID), and using
the Pubmed programming interface [79] to automatically form the link or a
digital object identifi er (DOI) [80] and the Crossref resolver [81] to link
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