ChemSpider is an online database of over 20 million chemical compounds sourced from over 300 different sources including government laboratories, chemical vendors, public resources and publications. Developed with the intention of building community for chemists ChemSpider allows its users to deposit data including structures, properties, links to external resources and various forms of spectral data. Over the past three years ChemSpider has aggregated almost 3000 high quality NMR spectra and continues to expand as the community deposits additional data. The majority of spectral data is licensed as Open Data allowing it to be downloaded and reused in presentations, lesson plans and for teaching purposes.

1. ChemSpider – Building an Online Database of Open Spectra
Antony J. Williams and Valery Tkachenko
ChemSpider, Royal Society of Chemistry, info@chemspider.com
Introduction
ChemSpider is an online database of
almost 25 million unique chemical
compounds sourced from almost 400
different sources including government
laboratories, chemical vendors, public
resources and publications. Developed
with the intention of building community
for chemists ChemSpider allows its users
to deposit data including structures,
properties, links to external resources and
various forms of spectral data. Over the
past three years ChemSpider has
aggregated almost 3000 high quality NMR
spectra and continues to expand as the
community deposits additional data.
Free Resources of NMR Data
There have been a number of efforts in
recent years to aggregate and make
available NMR data to the community. A
number of commercial databases exist of
structures with associated NMR
assignments. These include databases
from ACD/Labs,Wiley/Chemical
Concepts, Bio-Rad and others. The
NMRShift database [1] from EBI contains
over 35,000 structures with multinuclear
assignments extracted from over 40,000
spectra. However, databases of NMR
spectral curves are less common and
generally limited to those made available
by academics and especially those from
groups generating metabonomics data
(for example, the BMRB [2] and DrugBank
[3]). One component of the ChemSpider
project is to gather, host and make
available a structure searchable database
of spectral data: 1D/2D NMR, IR, Raman
and Mass Spectrometry.
Sources of Spectral Data
While efforts have been made to harvest
NMR data from various websites, with
permission, the majority of the data are
deposited by users of ChemSpider.
Submission of spectra in the form of
JCAMP-DX (for 1D spectra) or
images/PDF (for 1D or 2D spectra) are
supported. In order to deposit a
spectrum a user simply searches
ChemSpider for the associated structure
and uploads the JCAMP-DX or image
form of the spectrum and it is available
to the community immediately.
Community-based curators will validate
and annotate the data as appropriate to
ensure that only the highest quality data
are available on the database.
Figure 1: The spectrum upload page
Spectral Visualization
1D NMR data are viewed inside the
JSpecView spectral display applet.
Zooming, scrolling and integration of the
data are possible. 2D NMR spectra are
viewed as images only at present.
Figure 2: The JSpecView Applet
Data Downloads
The majority of spectral data are
licensed as Open Data allowing it to be
downloaded and reused in
presentations, lesson plans and for
teaching purposes. A web service is
available to allow the data to be
integrated into other systems.
The Spectral Game
Using a ChemSpider web service as a
basis Bradley et al. [3] have set up an
online game to learn how to interpret
NMR spectra. The game is at
www.spectralgame.com and has been
played by thousands of students
around the world.
Figure 3: The Spectral Game
A Call to Action
The ChemSpider database grows only
as a result of participation by the
community. We encourage you to
deposit and share your non-proprietary
spectral data with the community to
benefit chemists and spectroscopists
everywhere. Feel free to contact us at
info@chemspider.com to assist you in
depositing data. Whether it is an
individual spectrum or many hundreds
we are interested in hosting your data.
Future Directions
We intend to continue to grow the
spectral database by encouraging
further depositions from the
community. A 2D NMR Spectral
Game is available as a proof of
concept at
http://spectralgame.com/2d/. We have
recently introduced a beta version of
NMR prediction integrated to the
NMRShiftDB prediction algorithms.
Conclusions
ChemSpider is an online structure
database allowing the community to
participate in the deposition of
additional data. A growing NMR
spectral curve data collection is
available to download and use but
users are encouraged to contribute
back to the database and share their
own data with the community. In this
way a major reference source of
Open NMR data can be provided.
References
1)NMRShiftDB:
http://www.ebi.ac.uk/nmrshiftdb/
2)Biological Magnetic Resonance
Bank: http://www.bmrb.wisc.edu/
3)DrugBank: http://www.drugbank.ca/
4)The JSpecView Project: an Open
Source Java viewer and converter for
JCAMP-DX, and XML spectral data
files, R.J. Lancashire,
http://www.journal.chemistrycentral.co
m/content/1/1/31
5) The Spectral Game: leveraging
Open Data and crowdsourcing for
education, J.C. Bradley et al.,
http://www.jcheminf.com/content/1/1/9
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