1. Preliminaries Login to PC Domain: nusstu or nusstf
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2. Chemistry Databases WorkshopBy
Dr. Magdeline Ng
Ms. Pamela Oon

3. Research Cycle IDEATION LOTS of information
Get your literature review done
Do a literature search
LOTS of information
Organise and manage
WIDEN REACH
WRITE, PUBLISH and PROTECT your idea

5. Science Resource Team
Contact us

6. Chemistry Databases: Reaxys & SciFinder
Dr Magdeline Ng, NUS Libraries
Ms Pamela Oon
Researcher Unbound Series – 4 Apr 2017

7. Outline Reaxys & SciFinder Searching SUBSTANCES Searching REACTIONS
Searching LITERATURE

8. Dr Magdeline Ng, NUS Libraries Researcher Unbound Series – 4 Apr 2017
Reaxys
Dr Magdeline Ng, NUS Libraries
Researcher Unbound Series – 4 Apr 2017

9. Steps to access Reaxys Go to Library Portal http://lib.nus.edu.sg
Click “Database” tab
Select Browse by Database
Select “Reaxys”
Click “Campus Login”
Click “Accept”
To create an individual customized ID in Reaxys -> click “Register”
**Register using your NUS address

10. NUS Library Portal

16. Registration
** Register using your NUS address

17. Importance of Chemistry Research in the world
Chemistry: 30% of academic output

18. A research solution built on relevance and discoverabilty
>52 M Document records from 16,000 journals and patents describing applications in material sciences, biomedicine, technology, geosciences, engineering, environmental sciences, pharmacology...
>90 M Substance records with >500 M excerpted facts on their properties: physical, chemical, spectral, ecological, bioactivity
>41 M Reaction records including excerpted data on reaction conditions, solvents, catalyst, yield
Linked to
Are numbers correct for the new Reaxys 2016?
Uses across disciplines
Chemistry fundamentals

19. Evolution of Reaxys (Beilstein and Gmelin database)
The Gmelin database is a large database of organometallic and inorganic compounds updated quarterly. It is based on the German publication Gmelins Handbuch der anorganischen Chemie ("Gmelin's handbook of inorganic chemistry") which was originally published by Leopold Gmelin in 1817;[1] the last print edition, the 8th, appeared in the 1990s.
The Beilstein database is the largest database in the field of organic chemistry, in which compounds are uniquely identified by their Beilstein Registry Number. The database covers the scientific literature from 1771 to the present and contains experimentally validated information on millions of chemical reactions and substances from original scientific publications. The electronic database was originally created from Beilstein's Handbook of Organic Chemistry, founded by Friedrich Konrad Beilstein in 1881
The database currently contains every compound/reaction discovered between 1772 and 1995,

21. BASIC SUBSTANCE SEARCHING
The main functions needed to search for substances are:
Ask Reaxys
The Structure Editor
Draw the chemical structure
The Querylets
Chemical Name
Molecular Formula

22. Searching substances by Name
Ask Reaxys can be a very good way to find substances where the name is not too complex
e.g. 1-fluoronaphthalene

23. Searching substances by Name
Chemical Name Querylet may be searched in two ways:
Start typing in the input field
Click on “lookup”, start typing and click on the name of the substance you want to search
An advantage of using the Chemical Name Querylet is that you see names in the database as you type
Finding substances with more complex names can be quite challenging, but seeing options as you type helps significantly
e.g. 1-fluoronaphthalene

24. Searching substances by Formula
Ask Reaxys and the Molecular Formula Querylet may be used to find substances by formula.
e.g. C10H7F

25. Searching substances by Name & Formula
In cases where there are many substances with the same molecular formula, you may consider combining molecular formula search with a chemical name segment search.
E.g. if you wish to find a specific naphthalene which has a methyl (CH3) and a propenyl (CH2- CH=CH2)attachment, you would determine that the molecular formula of the substance is C14H14
Search Substances

26. Searching substances by Structure
Draw the structure
Choose Java Free ChemAxon Marvin JS
As drawn, where answers have no additional non-hydrogen atoms
Retrieve all substances with exactly 1-fluoronaphthalene structure (including substances with C and H isotopes, and substances where 1- fluoronaphthalene is one structure in a multi-component structure)

27. Searching substances by Structure
Create Structure template from name
E.g. Fluoronaphthalene and 2- Fluoronaphthalene
In some cases, Reaxys will present a number of options, scroll down the list until you find the one that best matches your requirements
E.g. himbacine

28. BASIC REACTION SEARCHING
The main functions needed to search for reactions are:
Ask Reaxys
The Structure Editor
Draw the chemical reaction
The Querylet
Reaction Basic Index

29. Searching reactions by preparation or synthesis
When Ask Reaxys identifies a reaction query, it provides reaction answers directly as shown in the two examples on the right
Examples:
- preparation of lenalidomide
- synthesis of ritalin

30. Reaction Structure Query
Click on Reactions Icon
At the bottom of the Structure Editor screen, select the role of the substance(s) drawn
How to search reactions by structure:
e.g. simple conversion of cyclohexanones to alkoxycarbonylcyclohexanones

31. Draw the structure query
When this query is searched you would get answers where the cyclohexanone part structure appeared in the reactant and the alkoxycarbonylcyclohexanone part structure appeared in the product
Many answers would not involve specific conversion of interest
Hence it is necessary to tell Reaxys that you want a specific bond to be formed
Right click on the bond and click Reacting Centre and change default to Make or Break
Transfer query and do a full substructure search (on all atoms)

32. >1000 reactions are retrieved, and two starting materials are shown on the left.
The conversion (reported in different original documents) are shown for Rxn 1, with additional 10 documents reported for this specific conversion
Icons such as commercial sources, methods to synthesize the substance
Experimental procedure (Find similar reactions)

33. Reaction Basic Index form searches for text information in the reaction fields
To enter more than one term in the Reaction Basic Index consider truncation (which overrides the exact phrase through ‘is’)
E.g.
stereoselective aldol reactions, consider search terms *stereoselectiv* aldol*
Reaxys will AND these terms together and will not search for exact phrase
Stereoselectivity of the reaction between cyclohexanone and o- nitrobenzaldehyde
Reaction Basic Index

34. POST-PROCESSING

35. BASIC LITERATURE SEARCHING
The main functions needed to search for reactions are:
Ask Reaxys
Related to substance
Related to literature
Related to reactions
Reaxys Tree
Literature Default Forms

36. A Question relating to Literature
An intelligent ‘Google-like’ experience
Ask Reaxys
Interprets a natural language question
Determines whether the question may primarily relate to substances, reactions or literature
Gives answers based on substances, reactions or literature
Reaxys search in titles, abstract, and in several different Keyword Fields
By default, Reaxys sorts answers based on relevance
e.g.
effect of global warming on Germany

37. A Question relating to Substances
Many substances records may be found directly through Ask Reaxys
Depends on whether you know the simple name for the substance and whether it matched the name of the substance in the database
In each example shown, other related substances are found but the substance of interest appears at the top of the list
e.g. Cis-platin
Morphine

38. A Question relating to Reactions

39. ReaxysTree ReaxysTree contains a hierarchy (tree) of index terms
At present there are 4 primary trees
Each of these may be expanded to narrower levels
Ways to use ReaxysTree
Expand through tree of interest
Search in Find any term box
e.g. photochemical cyclizations

40. Search Forms Default forms in Literature are shown on the right
You can set up your own customized literature search form
In the input field, you may use:
Truncation (* ?)
Proximity (NEAR, NEXT)
Boolean (AND, OR NOT)
Consider using
is = exact term (plus additional terms if truncation is used)
If you use: starts with, ends with, or contains, you do not need to put in truncation since Reaxys does that automatically for you
Search Forms

41. Searching for authors e.g. DEREK HAROLD RICHARD BARTON
Click “lookup” in the Authors querylet then start typing BARTON, D and the drop-down text appears
Click barton, d h r and click transfer
Continue to type BARTON, DER and more relevant terms appear
Click terms and transfer
Reaxys has added all the phrases chosen, so click search literature and records for original documents from Professor Sir Derek Barton, Nobel Laureate appears

42. Searching for journal titles
e.g. Angewandte Chemie
Angewandte Chemie has been listed in many ways over the years (English and German editions)
Choose ‘lookup’ in the Journal Title Querylet to see words and phrases

43. New Reaxys coming this June……
Clean and intuitive layout with a simple structure makes it easy to use
A single and simple UI that interprets the question and gives the right answer
Less complexity resulting in less user trainings
A familiar search concept everybody knows from Google
Query Builder maintains the traditional search style

44. Thank You Questions? For enquires on how to search the
database or looking for specific
properties or topics,
Please send to
with subject Reaxys query

45. 5-minute
Break!