Taming the Beasts IUPACASTM Data Standards Unification AnIML

1
Taming the Beasts - IUPAC/ASTM Data Standards
Unification AnIML
Antony N. Davies1, Thorsten Froehlich2, Maren
Fiege2, Peter Lampen3, Gary Kramer4 1, External
Professor, University of Glamorgan, U.K. c/o
Waters, Europaallee 27-29, 50226 Frechen,
Germany 2, Waters, Europaallee 27-29, 50226
Frechen, Germany 3, ISAS, Institute for
Spectrochemistry and Applied Spectroscopy,
Bunsen-Kirchhoff-Str.11, 44139 Dortmund,
Germany 4, NIST, 100 Bureau Drive, Stop 8394,
Gaithersburg, MD 20899-8394, USA

• INTRODUCTION
• In an age of born-digital and digital-only
  publications, automated high throughput synthesis
  and combinatorial methods, the flood of
  electronic analytical data has become
  unstoppable.
• It is essential that the data are available and
  remain available in a common long-term stable
  format.
• For years this has been the strength of the
  IUPAC/JCAMP-DX standards. These standards have
  always had the backing and input of the
  analytical instrument vendors as an essential
  part of their strategy. This has proved that it
  is possible to store data in electronic formats
  that stand the test of time.
• XML DATA STANDARDS
• XML has become a buzzword in recent years, and
  many efforts have been made to generate
  scientific data storage formats based on this
  language.
• The International Union of Pure and Applied
  Chemistry started to worry about the
  proliferation of standard formats and is now
  working with the ASTM in committee E13.15 on the
  AnIML XML standard for analytical data.
• KEY FEATURES
• Validateable
• Extensible
• Can accommodate ANY type of data

• ASTM E13.15
• This committee has also inherited responsibility
  for the old netCDF based standards passed over to
  ASTM from the Analytical Instruments Association
  for mass spectrometry and chromatography. AnIML
  is intended to supersede these ASTM standards
  upon completion.
• AnIML MODEL
• Learning from the mistakes of previous
  standardization efforts the AnIML development
  team have adopted a flexible approach to the
  standard designing in the ability for vendors and
  organizations to include their own specific
  fields whilst standardizing the data dictionaries
  at a CORE and TECHNIQUE level.