International Union of Pure and Applied Chemistry

Number: 1999-046-2-024

Title: Data exchange standard for electron paramagnetic resonance data types (incl. ESR EMR etc.)

Members: R. Cammack, Y.C. Fann, J. P. Maher, P. McIntyre and R. Morse

Completion Date: 2006 - project completed

Objective
To develop, document and validate a new JCAMP-DX spectroscopic data exchange standard for Electron Paramagnetic Resonance (EPR), Electron Spin Resonance (ESR) and Electron Magnetic Resonance (EMR) data sets. This will standardize the data dictionary for this type of spectroscopy - a necessary prerequisite for any chemical markup language development work in this field.

Description
A number of requests have been received for IUPAC to organize a Task Group to develop, document and validate a new JCAMP-DX spectroscopic data standard for Electron Paramagnetic Resonance (EPR), Electron Spin Resonance (ESR), Electron Magnetic Resonance (EMR) data sets. This will bring these techniques into line with the IUPAC/JCAMP-DX standards already developed for infrared spectroscopy, mass spectrometry, nuclear magnetic resonance spectroscopy, ion mobility spectrometry and chemical structures. The project will also benefit from a parallel project currently underway on nD-NMR Spectroscopy (> Project 024/1/98).

The main thrust of the project will be to define a data dictionary of the relevant terms and operating parameters essential to reporting this types of spectroscopy. This work will be carried out in cooperation with the spectrometer manufacturers in this field, and the final data standard will be implemented by these manufacturers to facilitate electronic data exchange.

A number of volunteers have come forward including EPR software companies, and academic users, to carry out the necessary work.

The protocol describing the standard will be published, as with others in this series, as a IUPAC Recommendation in Pure and Applied Chemistry.

This project was presented at a poster session at the IUPAC Congress/GA July 2005
>view pdf - 721KB<

Progress:
The task group met in Aberdeen in April 2002 at the 35th Annual International Meeting of the RSC ESR Group.

Sep 2005 - A manuscript on EMR is being prepared for publication in Pure Appl. Chem. A final document is submitted to public review comments until 31 January 2006.
> see provisional recommendations

Project completed - IUPAC Recommendations published in Pure Appl. Chem. 78(3), 613-631, 2006

Last Update: 14 March 2006