Scimix Poster - ACS Spring 2010 in San Francisco Educators and students now have access to rich internet resources of information. RSC’s ChemSpider is a community resource of structure-based chemistry delivering data including chemical compound collections, reaction synthesis procedures, physicochemical property and various forms of spectral data. ChemSpider offers the opportunity for the community to participate in populating, annotating and curating the data on ChemSpider. We believe that ChemSpider offers an opportunity for educators and students to participate in the ongoing development of a rich resource for the chemistry community. This presentation will suggest some potential uses of the ChemSpider website in terms of integrating into lesson plans. We will also outline how students can expose their structure and reaction-based research work via the ChemSpider platform for the benefit of the community and their online scientific reputation.

1. Utilizing ChemSpider as a Platform for Education and
Exposure of Student Data to the Community
Antony J. Williams and Valery Tkachenko
ChemSpider, Royal Society of Chemistry, info@chemspider.com
Introduction Deposition of Data Annotation and Curation of Data Functionality and Capabilities
ChemSpider is a free structure-centric ChemSpider is a deposition platform for With data being aggregated from ChemSpider has unsurpassed
database for the chemists. While offering rich chemistry related data that students may be multiple data sources errors can find capabilities and functionality which can
resources of data for students to utilize in their generating in their lab work or in their their way onto the database. With enable students to learn about
research and studies it also offers them a research . For example, they can submit almost 25 million structures and tens of searching for data, dealing with the
unique opportunity to participate in the world new chemical compounds, add reaction associated pieces of data associated complexities of sourcing information
of Web 2.0 chemistry. By providing a platform synthesis details or upload spectral data. In with each record only with community from multiple sources and learning how
for data deposition, annotation and curation order to deposit data students need to be participation will the data be improved. to use the expanding network of
students around the world can help build a registered users of the system and set This is the classical Wikipedia model of internet-based resources in their work.
resource for the entire chemistry community. themselves or their laboratory up as a “data requesting community support and The system presently allows:
source”. participation for the benefit of all.
The Database 1. Text, structure and substructure
ChemSpider is a structure centric database searching
containing almost 25 million unique chemical 2. Advanced Searching includes
entities sourced from over 300 separate data searching subsets, mass-filters,
sources. Each of these structures may be property-based searching and
linked out to Wikipedia articles, patents and various other flexible searches
literature articles and include experimental 3. The prediction of various properties
and predicted data. The platform is also a including logP, boiling point, flash
multimedia platform hosting images, videos point, NMR spectra and many others
and interactive forms of data including 3D 4. The addition of structures, spectra,
molecules and spectral data. links to publications, DOIs, PubMed
Figure 4:Submitted curators comments IDs, and URLS
5. The deposition of over 500,000
Figure 2: A person as a “Data Source” Since linking to online resources such compounds per day to the database.
as the Google suite (Scholar, patents
and books) and PubMed depend on
look-ups based on chemical names it is A Call To Action
especially imperative that we create The ChemSpider database grows daily.
high-quality name-structure dictionaries. New depositions of data are made
As a result of these efforts over the past every few hours. Curators around the
three years, in excess of a million world are improving the data quality
name-structure pairs have been every day. We welcome contributions
validated. and support from anyone wishing to
provide their data and time.
Figure 1: The result of searching on Xanax. Contact Details
The start of the chemical record. If you are interested in providing data
for ChemSpider, becoming a curator or
Integrated data links allow live updates of data Figure 3: Uploaded Spectral Data collaborating with us to enhance the
from PubMed, Google Scholar, Google Books, system contact tony@chemspider.com.
Google Patents, Microsoft Academic Search By depositing their data on ChemSpider it is
and the RSC Publishing platform of over shared with the community at large and is
500,000 articles. available for review and for potential
collaborators to initiate discussions. Figure 5:Various Xanax Identifiers
Specifically the data will be available for
peer review and comment.
www.chemspider.com