Post on 11-Jun-2015
description
Christine FlemmingElsevier Product Training ManagerNovember 19, 2013
SEARCHING FOR INORGANIC AND ORGANOMETALLIC
SUBSTANCES IN REAXYS
Webinar presented November 19, 2013
Look for the slides and webinar recordings on SlideShare and YouTube
Ceramics
Materials
Glass
Alloys
Biomolecules
BatteriesPolymers
Dyes
Electronics
•Search for inorganic substances using name, molecular formula, and structure queries
•Search for organometallic and coordination compounds using structure queries
•Search for organometallic and coordination compounds using ligand codes
AGENDA
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INORGANICS
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I NEED INFORMATION…….
Is there any information on tin-doped chromium?
Are there any examples of reactions using Tin chloride as a catalyst?
How can I find property data for copper sulfate?
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HOW DO I FORMULATE THE QUERY?
7772-99-8 Stannous chlorideTin (ii) chlorideTin dichloride
Cl2SnSnCl2
Structure Name Molecular CAS # Formula
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CREATE A STRUCTURE
FROM A NAMECyanogen bromide
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CAS number, Name, and Molecular formula fields
NAMES AND FORMULAS
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Include hyphens
Retrieves 1 substance
506-68-3
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MOLECULAR FORMULABest to use:
Alphabetical order
Capital letters when appropriateRanges and wildcards allowed
CNBr
These formats also work:CBrNBrCN
Retrieves 27 substances
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CHEMICAL NAME
Retrieves 5 substances
Capital letters not necessary
Wildcards allowed
Use operators: is, starts with, ends with, and contains
cyanogen bromide
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CHEMICAL NAME INDEX
Use the Index to select names
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MORE FIELDS AVAILABLE
1.
2.3.
4.
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PREFERRED RN
Preferred Registry Number
“Best” of several CAS numbers
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CHEMICAL NAME SEGMENT
Chemical Name field
“is” 9
“starts with” 97 “ends with” 51
“contains” 228
Chemical Name Segment field 172
Difference between “CN” field and “CNS” field
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MORE MOLECULAR FORMULA FIELDS
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LINEAR STRUCTURE FORMULA FIELD
Use alphabetical order
Use the Linear Structure Formula field when searching for:
• Doped compounds• Compounds with a particular charge
For doped compounds, the formulas of the dopants are separated from the basis compound by the designation “dot”: Tin-doped chromium
CrdotSn
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LINEAR STRUCTURE FORMULA FIELD
Use alphabetical order
Use the Linear Structure Formula field when searching for:
• Doped compounds• Compounds with a particular charge
For multi-fragment compounds the Mol. formulas of individual fragments are separated from one another by asterisks (*).
Zirconium silicate
Zr(4+)*O4Si(4-)
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FRAGMENT MOLECULAR FORMULA FIELD This field is searchable but not displayable
Use the Fragment Molecular Formula field to retrieve all compounds containing a given fragment, and the fragments themselves.
Find substances containing hexacyanoferrate(III) fragments
C6FeN6(3-)*
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MF RANGE FIELD
This field is searchable but not displayable
The MF Range field allows the searching of ranges with molecular formula. It is calculated during the search "on the fly".
Ba2Cu3O(6-8)
Search for substances containing Barium, copper, and a variable amount of oxygen
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ALLOYS
This field enables you to search for alloys, glasses and ceramic materials. The content of each constituent, an element or compound, is displayed in the results by a percentage value. The percentage may be shown as weight %, atom %, volume %, or unknown %.
Ag2Mg
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STRATEGIES
Use templates
Results from the previous query
8-membered ring
5-membered ring
6-membered ring
7-membered ring
STRATEGIES
Use Link Nodes
STRATEGIES
Use Link Nodes
STRATEGIES
Use bond Types
STRATEGIESUse bond Types
Drag bonds to a common point, then add the Pd
Object>
2.
3. 5.4.
6.
1.
LIGAND SEARCH FIELDS
One-center ligand
Multi-center ligand
LIGAND CODES
Use these field codes when setting up your queries
There are also “special” ligand fields
EXAMPLE
Find substances where iron is bonded to at least one CO, at least one C, and also bonded to anything else.
Query is: LIGO.BASE = 'fe*' AND LIGO.FORM = 'l' AND LIGO.FORM = 'co'
THANK YOU
Please complete the survey that appears at the end of this webinarThank you!
Next webinar:
Tomorrow, Nov. 20, 2013Reaxys Medicinal Chemistry10:00 AM – 10:45 AM EDT
c.flemming@elsevier.com