The Near Infrared Spectroscopy community has adopted use
of the JCAMP-DX standards for data exchange and archiving. However,
there has never been formal consideration of the necessary Data
Dictionary entries specific to this data type. This has resulted
in various "Manufacturer Specific" versions which are
incompatible with each other and often lack key information thereby
defeating the main object of their implementation.
To regularise this situation, a limited term task group is being
proposed. It comprises leading experts in this field representing
the instrument manufacturers and both industrial & academic
end-users to produce a set of guidelines for Near Infrared Spectroscopy
to be published as a IUPAC recommendation.
The main thrust of the project will be to define a data dictionary
of the relevant terms and operating parameters essential to reporting
this type of spectroscopy. This work will be carried out in co-operation
with the spectrometer manufacturers in this field and the final
data standard will be implemented by these manufacturers to facilitate
electronic data exchange.
The second task to be addressed by this group will be to develop
guidelines for the storage of calibration data sets and models.
This will allow for the first time the exchange of critical chemometric
data between software packages, instrument control systems and industrial
process analysis robots.
Most of the initial work has been slow and carried out electronically
but as the participants in this task group are all very active in
industry, academia, and government laboratories it was felt that
a face-to-face meeting was needed. The task group met in Dublin
in January 2006, and the attendees included Rasmus Bro (KVL, Denmark),
Mohamed Hanafi (ENITIAA/INRA, France), Douglas Rutledge (INA P-G,
France), Tony Davies (Waters Informatics, Germany), Gerard Downey
(Teagasc, Ireland), Jeremy Shaver (Eigenvector Research, USA) and
Ian Cowe (FOSS NIR Systems, Sweden).
A number of NIR data files in IUPAC/JCAMP-DX
format were examined for compliance to the existing standards and
found to be compatible with relatively minor changes required. A
discussion was had around what additions need to be made to the
data dictionaries already available from prior JCAMP-DX standards.
A group was formed chaired by Gerry
Downey with Peter Lampen, Peter McIntyre (University of Glamorgan,
UK) and Ian Cowe to produce a draft recommendation to be presented
to the main task group and other vendors for discussion and agreement
during the spring.
A second group was also formed, chaired
by Douglas Rutledge,
and containing Peter Lampen, Delphine Bouvresse (INA P-G, France),
Ian Cowe, Rasmus Bro, Mohammed Hanafi and Jeremy Shaver to produce
the draft Chemometrics recommendation. They will also have the task
of looking into generating a comprehensive list of the different
pre- and post-processing algorithms which are commonly used in chemometrics.
A report of the task group Jan
2006 meeting is published in Chem.
May-June 2006, p. 12-14
SC on Electronic
Last update: 25 May 2006