NOVEMBER 2014

REAXYS
R101
A QUICK GUIDE

An overview of the functions of Reaxys

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 NOTES ON REAXYS R101

REAXYS R101 NOTES

 This presentation:
 Outlines the basic structure and  Is not meant to be a
functions of Reaxys comprehensive description of
Reaxys
 Is intended only to get you
started  Does not give examples of the
use of the basic functions
 Contains links to supplementary
slides  Does not describe structure
 Simply click the link for more
drawing and searching
information; when finished there is functions
a link back to the referring slide
 For an outline of further
presentations in this series, go
here

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 NOTES ON REAXYS101
GENERAL COMMENTS ABOUT GENERAL COMMENTS
FINDING INFORMATION ABOUT REAXYS
It helps to know:
 SEARCH  SEARCH

 What are the search fields? What  Reaxys has hundreds of search fields to help you
quickly find the precise information you need
are the tools?
 DISPLAY
 DISPLAY
 Reaxys has a single display template that shows all
 How are answers presented? What the further functions available
links are available to what type of
information?  The only difference in screens is the information
in the part of the screen that shows the answers
– and these relate to what you asked for (e.g.,
substances, citations, reactions, or bioactivities)
 POST-PROCESSING
 POST-PROCESSING
 What functions are available to
Reaxys has hundreds of ways to narrow your
narrow answers?


answers – systematically, and in ways you control

 In Reaxys you control the way you search

 Searching is simple once you know a few basics
 Reaxys R101 shows you the basic search, display, and post-processing functions
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CONTENTS

Search

Display

Post-Processing

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 REAXYS SEARCH FIELDS, SEARCH FORMS AND SEARCH CONTEXTS
 Reaxys has > 500 Search Fields
REAXYS SEARCH FIELDS
 Does not count
Substance and Reaction
Structure Search Fields
 You search Reaxys through Search Forms
 Search Forms are pre-programmed (for the
different “Search Contexts”), but you can
always easily build your own forms
 SEARCHING IN REAXYS IS EASY – YOU
SIMPLY NEED TO UNDERSTAND,
AND WORK WITH, SEARCH FORMS

REAXYS SEARCH FORM

 On most occasions search questions require information

from more than one field (e.g., electrical properties of
alloys; bioassays for classes of substances; catalysts for
types of reactions)

 To allow in-depth searching of fields:

REAXYS SEARCH CONTEXTS
 Reaxys allows the use of truncation, proximity,
Boolean and numeric operators

 Reaxys helps you choose terms through drop-down

text (auto-suggest) as you type

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 INITIAL SEARCH OPTIONS
HOW YOU START IN REAXYS

REAXYS NOTES
 Click the Search Icon to display the
associated Search Form
 Go here to see an outline of a Search

Form (1 slide)
 Default Search Forms for the different
Search Icons are here (7 slides)
Search LITERATURE through
 Combining different search fields in a
single search form allows you to focus
Ask Reaxys
the search across different fields or


ReaxysTree

concepts
 Literature
 For example, if you want bioactivities for certain
Search SUBSTANCES through classes of substances you effectively do a structure
 Substances search of all substances that contain information on
that bioactivity
 MedChemistry
 Physical
 In most fields Reaxys allows you to run
 Spectra
the search as you want. You may:
 Natural Product  use truncation, proximity, Boolean

Search REACTIONS through operators

 Reactions  search for part names/terms

Search BIOACTIVITIES through MedChemistry  In most cases Reaxys helps you (withdrop
Search PROPERTIES through Search Forms down text) as you type

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 PROPERTY SEARCH

REAXYS NOTES
 16 General Groups  Reaxys fields for Physical Data are
shown below (left)

 Reaxys property sub-fields for

Electrical Data are shown below (right)

 Other general groups in Reaxys have

numerous, different fields and sub-
 Each general group has many fields fields! (Some are shown here)
 Each category has further sub-fields

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CONTENTS

Search

Display

Post-Processing

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 Change Data Display REAXYS DISPLAY: SUBSTANCES
Interested in Targets? => OUR GOAL: SIMPLIFY DISPLAY => UNIFORM SCREEN
Click: Targets

Post-Processing,
Analysis View
Focus your answers

Post-Processing,
Filter by:
Focus your answers

Filters arranged in
groups:
• Substances/Prope Initial Data Display
rties depends on search:
• Reactions
• MedChem Search Substances =>
• Literature Substance Display

Search Literature =>

Each category has
Citations Display
sub-categories.
Click Search Reactions =>
Reaction Display

Search Bioactivities =>

Heatmap display

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 REAXYS DISPLAY: CITATIONS
SIMPLIFY DISPLAY => UNIFORM SCREEN
Data Display:
Citations

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 REAXYS DISPLAY: TARGETS
Data Display: SIMPLIFY DISPLAY => UNIFORM SCREEN
Targets

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CONTENTS

Search

Display

Post-Processing

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 POST-PROCESSING

SUMMARY NOTES

 Principal post-  Analysis View provides histograms of numbers of

processing functions answers within a group
for each of  Analysis View options may be visualised
Substances, Reactions through two sets of histograms at the top of
and Citations are: the screen
 Analysis View
 Filter by:  Filter by: allows answers to be narrowed by
specific values or groups
 The number of “hits” with a value (such as
 They provide Publication Year) or in a group (such as
important ways to Reaction Type) is indicated
systematically narrow  this is helpful since at times an idea of
initial answers the number of “hits” is an important
part of the decision-making process
 They are intuitive and
very easy to use  Click links to see screens for Filter by: and
Analysis View
 The best way to learn
is … TRY THEM!

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Reaxys R101 A Quick Guide gives
only a summary of the functions
 Please now proceed to further

presentations in this series

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 FURTHER PRESENTATIONS IN THIS SERIES

REAXYS R101 REAXYS R101 REAXYS R101 REAXYS R101 REAXYS R101
A QUICK GUIDE TIPS FOR BASIC BASIC SEARCHING
LITERATURE SUBSTANCE REACTION PROPERTIES
SEARCHING QUERIES QUERIES
An overview of A quick guide to A quick guide A quick guide
the functions searching for to searching to searching
of Reaxys 2014 A quick guide specific
substances by
for chemical for properties
to searching reactions
name, formula
literature and structure

REAXYS R201 REAXYS R201 REAXYS R201

ADVANCED ADVANCED ADVANCED
STRUCTURE NAME AND REACTION
QUERIES FORMULA QUERIES
SEARCHING
Searching for
Searching by Substances by Additional ways
substructure Names and to search for
Formulas reactions

Back to 15
referring Slide
Supplementary
Slides

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 OUTLINE OF SEARCH FORMS
Search Icons
A Querylet

Lookup
Search Form

Search Context

Additional Forms

SEARCH ICONS AND SEARCH FORM AND ADDITIONAL FORMS

SEARCH CONTEXT SEARCH QUERYLET

 Click the  Search Forms  Additional  Click ,  Choices are  Check box,
Search Icon may consist Forms, e.g., type entry and your
to open the of any of the for Molecular and database substance
related >500 search Formula terms answers will
Search Form, fields appear here relating to be limited to
and to see your entry those that
the Search  Default forms  appear  Gives you have
Context may be allows you to flexibility in information
changed to change the  Helps you how you in the field,
suit your fields in the choose the search in the e.g., ESR
needs Search Form “right” terms field Spectroscopy

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 DEFAULT FORM
SUBSTANCES
Structure search types

 To open default structure

editor, click MarvinSketch (or
click to build Options to narrow
structure with your preferred initial search
structure editor)
 Then build the structure,

transfer it to the structure

query form, and check
search type(s) required
 Note that it is easy to model

a basic structure – click

 If the structure alone is of

interest, click
 However, often structures
with specific properties (e.g.,
bioactivities) are of interest
 In these cases, customize
the Search Form first to suit
your needs
Tip: It is easy to combine a structure search with a search for a part-
name or a part-formula
How: Draw your structure then:
(to search for part-name) Add the Chemical Name Segment
Querylet to the Search Form
(to search for part-formula) Click the Molecular Formula Form
…and put in the search terms you require

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 DEFAULT FORMS
MOLECULAR FORMULA AND ALLOY
 Click to open the Formula Builder
 Click element or groups of elements of interest
and follow the instructions
 You will be asked to enter the number (or

number range) of the element required

 Repeat for additional elements
 When finished, a prompt appears to transfer the
formula to the query form

Formula Builder is particularly useful for building

formula queries for inorganics and organometallics,
and organics where ranges of elements are required

 Alloys (and ceramics) are indexed in the database

as the separate components, with their
percentage compositions
 Separate components may be elements or
substances
 The Alloy query builder asks you to enter simple
formula and percentage information
 Reaxys then does the difficult part automatically,
i.e., Reaxys interprets the query and searches in
the right format to find your answers

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 DEFAULT FORMS
MEDCHEMISTRY

 Default categories (querylets)

under Bioactivities are shown
here, but in total there are >70
querylets under Bioactivities
 For example, to find MedChem
studies on analgesics you may start
a search through querylet Effect.
To find terms, click and
start typing. From entries in the
drop-down terms:

Hints:
 Options for are
 You may use truncation * when you choose option
You could then decide to use
 With the other options you do not need to enter truncation since
analges*, and you click .
Reaxys does it automatically
Next click , and a  For example, the same search above would result if you chose
Heatmap is generated. and entered: analges

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 HEATMAP
MEDCHEMISTRY

 The Heatmap gives Targets (X-axis) and Substances (Y-axis). Substances may be viewed as names
and structures. Data cells are highlighted. (Click to expand some targets)

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 DEFAULT FORMS
LITERATURE

 You can set up your own customized

literature query form
 There are 29 different fields, including
bibliographic fields for journals and patents,
and fields (Citation Basic Index, Title,
Abstract, and Keywords) for searching
technical information
 You may use truncation (*), proximity
(NEAR, NEXT), Boolean (AND, OR, NOT)

 Also consider and

 Drop-down terms as you type help you

find relevant terms

 Ask Reaxys interprets your natural

language query
Other entry points  ReaxysTree shows index hierarchies to
to literature searching help you browse then search topics
based on systematic terms

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 DEFAULT FORMS
REACTIONS, PHYSICAL

 There are >30 search fields under

Reactions. The default fields are:

 In this screen, the defaults have been

removed and the Reaction Type Querylet
has been found and saved

 The default categories under Physical

Data are shown, but there are 90 main
fields under Physical Data, and these
fields have >300 search sub-fields

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 DEFAULT FORMS
SPECTRA, NATURAL PRODUCT

 The default querylets under Spectra are

shown
 There are a total of 12 main fields under
Spectra, and >30 sub-fields

 Natural Products are listed in the category

Isolation from Natural Product

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 “DROP-DOWN TEXT” AS YOU TYPE
Can I get help on
what to enter? EXAMPLE: FIND ALL SUBSTANCES
WITH 31P NMR SPECTRA DATA

Click

Start typing … 31
(Drop-down text appears)

Click 31P

Click

Click

Substances with
information on 31P
nmr spectra are
retrieved

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 REAXYSTREE
BROWSE HIERARCHY

 ReaxysTree contains a hierarchy (tree) of

index terms
 At present there are 4 primary trees
 Each of these may be expanded to
narrower levels
 For example, quantum chemical

calculation methods has 9 branches

 Further expansion of branches gives

sub-branches
 For example, expansion of ab initio

calculation … (next slide)

Hint: To quickly find an index term, type

a term in the Search Box, e.g.

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 REAXYSTREE
BROWSE HIERARCHY

 …gives 3 sub-branches, and yet another

expansion gives the final level in the
hierarchy
 You didn’t have to know in advance what
the tree structure was, or where it would
lead
 You only had to know that ReaxysTree

is a very useful function to browse the

index hierarchy!
 And what was the result?

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 REAXYSTREE
BROWSE HIERARCHY

A very nice set of references about …

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 REAXYSTREE
BROWSE HIERARCHY

… lots of substances of interest to Hartree-Fock ab initio theoretical chemists!

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 CUSTOMIZING SEARCH FORMS
CHANGING THE DEFAULTS TO MEET YOUR SEARCH REQUIREMENTS

EXAMPLE: Find information on ESR spectra for cyclopentyl methyl radicals

STRATEGY: There are two concepts: A – a substructure, B – a property (ESR)

You may easily solve the problem in one search by changing the
default form associated with Substances (structure)

THE STEPS TO CUSTOMIZE A SEARCH FORM ARE

1. From the default form (e.g., the search form for

substances), click Add/Remove Fields…

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 CUSTOMIZING SEARCH FORMS
CHANGING THE DEFAULTS TO MEET YOUR SEARCH REQUIREMENTS

THE STEPS TO CUSTOMIZE A SEARCH FORM ARE

2. Reaxys shows a screen with all the >500 property fields
on the left, and the fields in the current search form
on the right. Click

3. The fields on the right are removed. Either scroll

through the properties on the left, or enter
information in Find any property. For example, Type:
ESR.

4. Reaxys shows the property fields. Click on ESR

Spectroscopy, then click
5. Reaxys adds this field in the box on the right.
Click

Note: This process may be repeated to set up any form

with any of the >500 property fields

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 CUSTOMIZING SEARCH FORMS
CHANGING THE DEFAULTS TO MEET YOUR SEARCH REQUIREMENTS

THE STEPS TO CUSTOMIZE A SEARCH FORM ARE

6. The new form is displayed below the structure query
box. Click MarvinSketch (or use your preferred
structure drawing program)

7. Draw the structure

8. Click

9. Reaxys places the query in the structure search

window. Check and click

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 CUSTOMIZING SEARCH FORMS
CHANGING THE DEFAULTS TO MEET YOUR SEARCH REQUIREMENTS

THE STEPS TO CUSTOMIZE A SEARCH FORM ARE

10. Reaxys displays the substances. The field

with Hit Data appears first. Click view all to
display information on the ESR spectra.

Hint: You may pick fields from different

groups, e.g., from a physical property group
and a substance group and a bioactivity group

Reaxys gives you flexibility

in the way you search

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 REAXYS PROPERTY CATEGORIES

 Shown here are categories

in the Groups:
 Natural Product

 Use/Application

 Basic Indexes

 Quantum Chemical Data

 Identification

 Ecological Data

 Spectra

 All categories have further

sub-categories

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REAXYS PROPERTY CATEGORIES
BIBLIOGRAPHIC AND REACTION DATA

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REAXYS PROPERTY CATEGORIES
BIOACTIVITIES AND TARGETS

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PUBCHEM & EMOLECULES PROPERTY CATEGORIES

PUBCHEM eMOLECULES

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referring Slide
 FILTER BY: SUBSTANCE GROUPS

 Substance groups are shown on SUBSTANCES CATEOGORY/FIEL SUB-CATEGORY/

right GROUP D SUB-FIELD

 Click next to group of

interest to see further details
 Categories for Physical Data
and Spectroscopic Data are
shown
 Note numbers of substances
in each category appear
 Click to narrow
substances to those with
information in the category
only

 If very specific refinements are

required, click More in category
and enter further refinements
in sub-categories

Reaxys allows several levels to

provide precise answers as needed GO TO NEXT SLIDE
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FILTER BY: BIOACTIVITIES AND BIBLIOGRAPHY
GROUPS AND (SOME) CATEGORIES

pX has a slider so
that specific ranges
can be set!

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REACTIONS – FILTER BY, SYNTHESIZE, SIMILAR REACTIONS

 Reactions may be
filtered by 8 different
groups
 Data on 4 of the groups
is shown

 The reaction diagram has

links to:
 Find similar reactions

 Synthesize

 Synthesize shows synthesis

diagrams
 A synthesis of a

nitrophthalimide is shown

 Want to know how to plan a

synthesis of a substance?
 Use the Reaxys function:
SYNTHESIS PLANNER
 Discussed in R201

Back to 40
referring slide
 ANALYSIS VIEW

 List of the 32 initial Analysis View

categories
 Many categories have sub-
categories

 The categories may be used to

create two Analysis histograms
 Click the “bar” and then click
either
 Note that there may be several
pages of data, e.g., for
Pharmacological Effects:

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