Finding Property Data in Reaxys Maybe it’s the Critical Micelle Concentration of Sodium Lauryl Sulfate that you need…..or…the Enthalpy of Combustion of hydrocarbons…or…perhaps, a list of substances with dissociation exponents more than 8. This webinar will show you how to use the search fields, along with other ways to uncover this data.

1. WEBINAR:
SEARCHING FOR
PROPERTIES IN REAXYS
28 APRIL, 2015
1
Dr Carlos Rodriguez Del Rio
PHOTO

2. 2
OVERVIEW OF PROPERTIES ON REAXYS
A vast amount of
literature in the
sciences reports
mainly the
PROPERTIES
of
SUBSTANCES

3. 3
THE KEY COMPONENTS


4. 4
CLASSIC ORGANICS
CLASSIC INORGANICS NUCLEIC ACIDS &
PROTEINS
POLYMERS
ORGANOMETALLICS
COORDINATION
COMPOUNDS
Found in KEYWORDS in REAXYS BIBLIOGRAPHIC
RECORDS
CERAMICS
ALLOYS & METALS
Found in REAXYS SUBSTANCE RECORDS
… and …
Search Substances Search Literature
FINDING PROPERTIES –
DEPENDS ON WHERE WE FIND SUBSTANCES

5. 5
FINDING PROPERTIES
For substances
with SUBSTANCE
RECORDS
then
Search/Display
the
PROPERTY
information
in the
SUBSTANCE
RECORD
For substances
found in
BIBLIOGRAPHIC
RECORDS
then
Search/Display
the PROPERTY
information in the
BIBLIOGRAPHIC
RECORD

6. 6
CATEGORIES OF PROPERTIES IN SUBSTANCE RECORDS
BIOACTIVITIES,
TARGETS
(MEDCHEM)
~80 fields
PHYSICAL
PROPERTIE
S
~330 fields
ECOLOGICAL
DATA
~80 fields
SPECTRAL
PROPERTIE
S
~50 fields
Quantum
Chemical
Data
USE &
APPLICATION
Natural
Products,
Preparations,
Reactions

7. PROPERTY INFORMATION IN SUBSTANCE RECORDS
BENZOIC ACID
Find
Substance,
Browse
Available
Data
Means there
are 2931 actual
data values in
the Physical
Data Category
7

8. PROPERTY INFORMATION IN SUBSTANCE RECORDS
PHYSICAL DATA - BENZOIC ACID
Boiling
Point
Solubility
Electrical
Moment
Partition
Constant
8

9. 9
PROPERTY INFORMATION IN SUBSTANCE RECORDS
USE, SPECTRA ECOLOGICAL DATA - BENZOIC ACID

10. 10
PROPERTIES IN BIBLIOGRAPHIC RECORDS
There are also
lots of properties
that scientists
study – and the
properties don’t
relate to “simple
substances”
A huge amount of
information on this
type may easily be
found in
BIBLIOGRAPHIC
RECORDS
So, what’s the
MAGNETIC
MOMENT of
magnetotactic
bacteria (bacteria that
line up with the
earth’s magnetic
field)?
MAGNETIC MOMENT 1.4 x 10-16 A.m2

11. What’s the glass
transition
temperature (tg) of
polyvinyl alcohol/N-
vinylpyrrolidone
blends?
11
PROPERTIES IN BIBLIOGRAPHIC RECORDS
Answer:
-37oC

12. 12
PROPERTIES IN BIBLIOGRAPHIC RECORDS
…and how about
finding …
REYNOLDS
NUMBERS
PRANDTL
NUMBERS
NUSSELT
NUMBERS
All types of properties and their values
may be found in Reaxys

13. 13
SEARCHING FOR PROPERTIES IN SUBSTANCE RECORDS


14. SUMMARY – REAXYS SEARCH WINDOW(S) FOR SUBSTANCES
14
SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS
Change to the
Property Querylets we
want
Change to the
Property Querylets we
want
Change to the
Property Querylets we
want

15. THE THREE GENERAL USE CASES
15
SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS
BENZOIC ACID SOLUBILITY IN
FORMAMIDE
FULLERENES CYCLOVOLTAMMETRY
FERROELECTRICITY ZINC-CONTAINING
SUBSTANCES?
1
2
3

16. SUBSTANCE => PROPERTY
16
BENZOIC ACID SOLUBILITY IN
FORMAMIDE
Find the substance in any way we want
e.g., through Chemical Name Querylet
Search in a Property Querylet
WORKFLOW
1
SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS

17. SUBSTANCE => PROPERTY
17
1
SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS

18. GROUP OF SUBSTANCES => PROPERTY
18
FULLERENES CYCLOVOLTAMMETRY
Cyclovoltammetry?
• Search in a Property Querylet – but which?
WORKFLOW
Find the Group of Substances in a way
that best defines the Group
Fullerenes?
• We may build the structure => Substructure search
• But probably most of the substances of interest would have “fuller” as
part of the name => think about a search in the Chemical Name
Segment Querylet?
2
SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS

19. GROUP OF SUBSTANCES => PROPERTY
19
2
SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS

20. GROUP OF SUBSTANCES => PROPERTY
20
2
SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS

21. PROPERTIES => SUBSTANCES
21
FERROELECTRICITY? ZINC-CONTAINING
SUBSTANCES?
Ferroelectricity?
• Q: How do I find all substances which have “ferroelectric data”?
• A: Try the Substance Basic Index Querylet (which searches for
text terms in substance records)
WORKFLOW
Zinc-containing substances?
• We may build the structure (Zn) => Substructure search
• We may search in the Molecular Formula Querylet
3
SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS

22. PROPERTIES => SUBSTANCES
22
FERROELECTRICITY? ZINC-CONTAINING
SUBSTANCES?
3
SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS
This search gives over 7000 substances (with ferroelectric data)
• However, we may combine the search with a search in the Molecular Formula Querylet
• Click Molecular Formula, and then follow instructions (don’t forget to click ‘Any more
elements with any counts’

23. PROPERTIES => SUBSTANCES
23
FERROELECTRICITY? ZINC-CONTAINING
SUBSTANCES?
3
SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS

24. PROPERTIES => SUBSTANCES
24
FERROELECTRICITY? ZINC-CONTAINING
SUBSTANCES?
3
SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS

25. THE THREE GENERAL USE CASES
25

BENZOIC ACID
(Substance found
with a Chemical
Name search)
FULLERENES
(Substances found with a
Chemical Name Segment
search)
CYCLOVOLTAMMETRY
(Found in Description in
Electric Data Field, but
could also be found in the
Substance Basic Index)
FERROELECTRICITY
(Found through
Substance Basic Index
search)
ZINC-CONTAINING
SUBSTANCES?
(Substances found with a
part-Molecular formula
search)
SOLUBILITY IN
FORMAMIDE

3
2
1
SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS

26. 26
FINDING PROPERTIES IN BIBLIOGRAPHIC RECORDS
For substances
found in
BIBLIOGRAPHIC
RECORDS
then
Search/Display
the PROPERTY
information in the
BIBLIOGRAPHIC
RECORD

27. 27
PROPERTIES IN BIBLIOGRAPHIC RECORDS
There are 3
search functions
to find
PROPERTIES in
BIBLIOGRAPHIC
RECORDS

28. 28
ASK REAXYS => PROPERTIES
• Keep searches simple
• If Ask Reaxys identifies a property and
a substance, it takes us directly to the
substance and the (property) Hit Field

29. 29
ASK REAXYS => PROPERTIES

30. 30
ASK REAXYS => PROPERTIES

31. 31
REAXYSTREE => PROPERTIES

32. 32
REAXYSTREE => PROPERTIES

33. 33
REAXYSTREE => PROPERTIES

34. 34
Enter
term(s)
But how do
we know
what to
enter?
Auto-
truncation
Just start
typing or
click
Lookup
Auto-
suggest
CITATION BASIC INDEX QUERYLET

35. 35
CITATION BASIC INDEX => PROPERTIES
Find information on the electrical conductivity of titanium alloys
WORKFLOW
1. Use Lookup in the Citation Basic Index Querylet to find terms for titanium alloys
2. Use Lookup in the Citation Basic Index Querylet to find terms for electrical conductivity
3. Search relevant terms

36. 36
CITATION BASIC INDEX => PROPERTIES

37. 37
PROPERTIES IN BIBLIOGRAPHIC RECORDS
So, what’s the
MAGNETIC MOMENT
of magnetotactic
bacteria (bacteria that
line up with the earth’s
magnetic field)?
Magnetic Moment 1.4 x 10-16 A.m2
WORKFLOW
1. Use Lookup in the Citation Basic Index Querylet to find terms for magnetotactic bacteria
2. Search relevant terms
3. Use Lookup in the Citation Basic Index Querylet to find terms for magnetic moments
4. Search relevant terms
5. Combine answer sets

38. 38
CITATION BASIC INDEX => PROPERTIES
FIRST ANSWER SET
SECOND ANSWER SET

39. 39
CITATION BASIC INDEX => PROPERTIES

40. 40
SEARCHING FOR PROPERTIES
Information on properties in Reaxys may be found:
 In >500 property fields in substance records
 These property fields contain >>500 million property values/data
 In >48 million bibliographic records
 Searches may be performed:
 By natural language text queries through Ask Reaxys
 By text queries and/or property values through Bibliographic Search Querylets
 Through property taxonomies in ReaxysTree
At times, a combination of these search strategies may be used
to maximize search precision/search comprehension
SUMMARY

41. Send email to:
bdtraining@elsevier.com
Further Information
41