Getting More from CrossFire Beilstein and Gmelin

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Getting More from CrossFire Beilstein and Gmelin

• Helen Schofield
• MIMAS (University of Manchester) and Chemistry
  Dept. (UMIST)
• Jo Lampard
• MIMAS (University of Manchester)

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Assume you know

• How to build structures and perform exact and
  substructure searches
• How to set up queries using the fact editor
• How to display results and navigate using
  hyperlinks

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Stereochemistry

• Absolute configuration of asymmetric or chiral
  centres defined by use of up and down bonds
• Double bonds use bond type double stereo
• Usually best to run the search as a flat search
  first

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Specifying stereochemistry

• Search options additional substitution allowed,
  no ring closures
• Stereo off ? 2468
• Absolute ? 1116
• Relative ? 1900
• Racemic ? 302

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Double bond stereochemistry

• Define stereochemistry by use of the bond type
  double stereo
• No stereo specified ? 187 compounds, absolute ? 53

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Reactions overview

• Search by
• partial reaction reactant(s) or product(s)
• complete reaction
• facts e.g. look for catalysts/conditions

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Reactions how to set up

• Draw structures in the normal way
• Use reaction attributes menu to choose
  reactants/products

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Reaction mapping
Without mapping 485 reactions retrieved
With mapping 449 reactions retrieved
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Advanced text searching
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Expand Species or Test System field
Use truncation
But beware of Latin names!
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Numeric or Text?

• Expanding field values helps determine if a field
  is numeric or text
• But beware fields which appear to be numeric but
  are not!

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Expand the datastructure to find Concentration
Diversity of units means the data cannot be
converted to numeric
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AutoNom

• Automatic nomenclature program
• Generates IUPAC names
• Organic compounds only
• 86 of organic compounds named correctly (no name
  generated for remaining 14)

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Enhancements with Commander Version 6

• Simultaneous searching of Beilstein and Gmelin
  possible
• Free text searching possible
• Easier exporting
• Easier setting of options

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• Web-based self-paced learning material for
  CrossFire
• Personal Athens username needed

firepower.mimas.ac.uk
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Getting Help

• Online through CrossFire
• FirePower
• firepower.mimas.ac.uk
• MIMAS web pages
• www.mimas.ac.uk/crossfire
• Local technical contacts
• MIMAS helpdesk
• crossfire_at_mimas.ac.uk
• CrossFire discussion list
• http//www.jiscmail.ac.uk/lists/chest-crossfire