Overview

• What is ChemSpider?

• How to conduct a search

• What data ChemSpider records can contain

• Contributing data

• Sharing reaction protocols

What is ChemSpider?

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Free to use

ChemSpider brings together many different types of data, from a variety of sources

2-(Acetyloxy)benzoic acid 2-(Acetyloxy)benzolcarbonsäure [German] 2-Acetoxybenzenecarboxylic acid 2-Acetoxybenzoesäure [German] 2-Acetoxybenzoic acid 2-acetyloxybenzoic acid 50-78-2 [RN] Acetoxybenzoic acid acetyl salicylic acid Acetysalicylic acid acide 2-(acétyloxy)benzoïque [French] Acide 2-acétoxybenzoïque [French] Aspirin [Wiki] Aspirin (JP15/USP) (VAN) Benzoic acid, 2-(acetyloxy)- Kyselina acetylsalicylova [Czech] o-(Acetyloxy)benzoic Acid

What sort of data?

Headline facts

• >27 million structures = >27 million records

– from ~400 data sources

• Free – no need to register

• Provides access to chemistry information:

– anyone, any time, anywhere

Desktop PC in the lab, laptop at home, phone/tablet on the move

• Data isn’t perfect – but still has value

• Users can get involved! – Share your data

– Raise your profile

ChemSpider in more detail

• Key concept:

“all data that is added to the database must be associated a with discrete chemical structure”

• This sounds easy

... but is actually hard

• Huge advantages to aggregating information around a chemical structure

What about other chemical species? • Polymers

• Gels (& other supramolecular species)

• Ordered inorganics:

– Minerals etc.

• Organometallics

• Biological macromolecules: Proteins, antibodies, DNA

Ph Ph Phn

Why are structures so important?

• Fundamental language of chemists

– Concise

– Contain huge amount of data

• How else do we share chemical information?

– Common/trivial names

– Systematic names

– Registry numbers

These are abstractions/derivatives

What’s in a name?

Systematic Name:

(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S, 33S,36S,37S,38R,41S,43S,49S)-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dien-1-yl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,4 5,46,47,48,50-heptaoxaheptacyclo [39.3.1.11,5.19,13.115,19.125,29.129,33] pentacont-23-ene-3,37-diyl diacetate

Spongistatin 1

Getting started

• Quick and easy •No special software • No need to register/login to get started • http://www.chemspider.com • Or http://cs.m.chemspider.com (mobile)

ChemSpider search

• Chemical name • Tradename or synonym • Registry number or other identifiers (SMILES, InChI)

ChemSpider results

• The record view

ChemSpider results • Systematic names, synonyms and other identifiers

ChemSpider results

Validated synonyms can be used to query other services: eg. Google Scholar

ChemSpider results • Find articles on this compound from RSC

journals and books

• Also link to PubMed

ChemSpider results

• Patent citations provided by:

– SureChem

– Google Patents

ChemSpider results • User or publisher recommended articles

ChemSpider results • Supplier catalogues and links to other data sources

ChemSpider results • Predicted property data from ACD/Labs and others

• Where available we also display experimental data

Search by structure

Search by structure

• The record view for codeine

ChemSpider results • Embedded spectra

Adding data to ChemSpider

• Users can contribute data and use as a shared resource for research group

ChemSpider Synthetic Pages - CSSP • An online database of synthetic reactions

Synthetic Pages - Online publishing • Deposit synthetic procedures on Synthetic Pages

– Share/Highlight your chemistry

• Emphasis on reliable/robust chemistry

– Not so easy to gauge in traditional publications

– Platform allows users to comment/query protocol

– Share good practice (including safety information)

• Cite the syntheses in your CV (DOIs)

• Contribute quality syntheses to a growing database of reactions

ChemSpider Synthetic Pages

ChemSpider as a resource

• Download and reuse structures

• 2D and 3D images

• Spectra, crystal structures

• Synthetic procedures

Summary

• Aggregate, integrate and link data from across the internet

• Over 27 million structures from ~400 data sources

• Linked to vendors, literature, online databases (Open & Private), Open Notebook Science, patents

• Providing access to types of data that traditional databases don’t link to: Podcasts, Blogs, Videos

Summary • Access to chemistry information any time, anywhere

• Free – no need to register

• Data isn’t perfect (this reflects the datasources that we cover) – but still lots of value

• Machine processing and crowdsourced curation improves quality

• Users can share data, raise their profile, get more value from their data

ChemSpider needs you

• What can I do in ChemSpider?

– Curate and Verify names

– Deposit data

– Add links to your publications

– Tell your colleagues

– Use the site and submit feedback

Thank you Email: chemspider@rsc.org Twitter: ChemSpider http://www.chemspider.com http://cssp.chemspider.com/

ChemSpider Questions

• Can I search for reactions/synthetic transformations? – Not currently

• Why would I use this rather than SciFinder®, ReAxys® or similar? – ChemSpider is not a free replacement for such tools

– Overlap on some areas covered by such tools

– Different users will get different things out of ChemSpider

– Pick the right tool for the job

• Do you have X, Y, Z data? – All the data we have is in the record

– Look for links to relevant datasources

Common ChemSpider Questions

• There are no spectra on record X, Why? – We don’t have a lab or spectrometers: We need users to help

make the data richer

• How can I trust the data in ChemSpider? – It is healthy to always assess the data that you use

– Ensure that you examine the provenance

– The data in ChemSpider is constantly open to scrutiny, criticism and revision by anyone (10’s of thousands of scientists: experts in their fields)

– We are actively trying to improve the quality of the data all of the time

– We have built-in mechanisms for facilitating quality assurance