Webinar slides properties april v2

WEBINAR:SEARCHING FOR

PROPERTIES IN REAXYS

28 APRIL, 2015

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Dr Carlos Rodriguez Del Rio

PHOTO

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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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THE KEY COMPONENTS

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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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PROPERTY INFORMATION IN SUBSTANCE RECORDSUSE, SPECTRA ECOLOGICAL DATA - BENZOIC ACID

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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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Answer:-37oC

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…and how about finding …

REYNOLDS NUMBERS

PRANDTL NUMBERS

NUSSELT NUMBERS

All types of properties and their values may be found in Reaxys

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SEARCHING FOR PROPERTIES IN SUBSTANCE RECORDS

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


want


want

THE THREE GENERAL USE CASES

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BENZOIC ACIDSOLUBILITY IN FORMAMIDE

FULLERENES CYCLOVOLTAMMETRY

FERROELECTRICITY ZINC-CONTAINING SUBSTANCES?

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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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SUBSTANCE => PROPERTY

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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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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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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’


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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

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2

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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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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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REAXYSTREE => PROPERTIES

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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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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


3. Use Lookup in the Citation Basic Index Querylet to find terms for magnetic moments


5. Combine answer sets

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FIRST ANSWER SET

SECOND ANSWER SET

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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

Send email to: [email protected]

Further Information

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Webinar slides properties april v2

Health & Medicine