webinar slides properties april v2
TRANSCRIPT
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OVERVIEW OF PROPERTIES ON REAXYS
A vast amount of literature in the
sciences reports mainly the
PROPERTIES of
SUBSTANCES
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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
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FINDING PROPERTIES
For substances with SUBSTANCE
RECORDS
then Search/Display
thePROPERTY information
in the SUBSTANCE
RECORD
For substances found in
BIBLIOGRAPHIC RECORDS
then Search/Display the PROPERTY
information in the BIBLIOGRAPHIC
RECORD
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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
PROPERTY INFORMATION IN SUBSTANCE RECORDSBENZOIC ACID
Find Substance,
Browse Available
Data
Means there are 2931 actual data values in the Physical
Data Category
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PROPERTY INFORMATION IN SUBSTANCE RECORDSPHYSICAL DATA - BENZOIC ACID
Boiling Point
Solubility
ElectricalMoment
Partition Constant
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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
magnetotacticbacteria (bacteria that
line up with the earth’s magnetic
field)?
MAGNETIC MOMENT 1.4 x 10-16 A.m2
What’s the glass transition
temperature (tg) of polyvinyl alcohol/N-
vinylpyrrolidoneblends?
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PROPERTIES IN BIBLIOGRAPHIC RECORDS
Answer:-37oC
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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
SUMMARY – REAXYS SEARCH WINDOW(S) FOR SUBSTANCES
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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
THE THREE GENERAL USE CASES
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SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS
BENZOIC ACIDSOLUBILITY IN FORMAMIDE
FULLERENES CYCLOVOLTAMMETRY
FERROELECTRICITY ZINC-CONTAINING SUBSTANCES?
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2
3
SUBSTANCE => PROPERTY
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BENZOIC ACIDSOLUBILITY IN FORMAMIDE
Find the substance in any way we want
e.g., through Chemical Name Querylet
Search in a Property Querylet
WORKFLOW
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SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS
GROUP OF SUBSTANCES => PROPERTY
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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?
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SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS
PROPERTIES => SUBSTANCES
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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
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SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS
PROPERTIES => SUBSTANCES
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FERROELECTRICITY? ZINC-CONTAINING SUBSTANCES?
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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’
PROPERTIES => SUBSTANCES
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FERROELECTRICITY? ZINC-CONTAINING SUBSTANCES?
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SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS
PROPERTIES => SUBSTANCES
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FERROELECTRICITY? ZINC-CONTAINING SUBSTANCES?
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SEARCHING FOR PROPERTY INFORMATION IN SUBSTANCE RECORDS
THE THREE GENERAL USE CASES
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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
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FINDING PROPERTIES IN BIBLIOGRAPHIC RECORDS
For substances found in
BIBLIOGRAPHIC RECORDS
then Search/Display the PROPERTY
information in the BIBLIOGRAPHIC
RECORD
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PROPERTIES IN BIBLIOGRAPHIC RECORDS
There are 3 search functions
to find PROPERTIES in BIBLIOGRAPHIC
RECORDS
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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
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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
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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
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PROPERTIES IN BIBLIOGRAPHIC RECORDS
So, what’s the MAGNETIC MOMENT
of magnetotacticbacteria (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
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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