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Committee on Printed and Electronic Publications


Number: 2002-020-2-024

Title: Data exchange standard for near infrared spectra and general spectroscopic calibration data types

Task Group
Gerry Downey

Members: Carl Anderson, Ian A Cowe, Peter Lampen, Howard Mark, Ian Murray, and Tormod Naes

To (a) develop, document and validate a new JCAMP-DX spectroscopic data exchange standard for Near Infrared Spectroscopic data sets, and (b) make recommendations for the storage and archival of spectroscopic calibration files.
This task group will standardize the data dictionary for Near Infrared Spectroscopy as well as defining content for reporting chemometric models. This is a prerequisite for implementation of XML.

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. Int. May-June 2006, p. 12-14

> SC on Electronic
Data Standards

Last update: 25 May 2006


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