JCAMP-DX for electron magnetic resonance (EMR) (IUPAC Recommendations 2006)

Cammack, Richard; Fann, Yang; Lancashire, Robert J.; Maher, John P.; McIntyre, Peter S.; Morse, Reef

doi:10.1351/pac200678030613

Pure Appl. Chem., 2006, Vol. 78, No. 3, pp. 613-631

http://dx.doi.org/10.1351/pac200678030613

COMMITTEE ON PRINTED AND ELECTRONIC PUBLICATIONS
SUBCOMMITTEE ON ELECTRONIC DATA STANDARDS (JCAMP-DX)

JCAMP-DX for electron magnetic resonance (EMR) (IUPAC Recommendations 2006)

Richard Cammack¹, Yang Fann², Robert J. Lancashire³*, John P. Maher⁴, Peter S. McIntyre⁵ and Reef Morse⁶

¹ Pharmaceutical Sciences Research Division, King's College, Franklin-Wilkins Building, 150 Stamford St, London SE1 9NH, UK
² Intramural IT Program, NINDS/NIH, 10 Center Drive, MSC 1430, Bethesda, MD 20892-1430, USA
³ Department of Chemistry, University of the West Indies, Mona, Kingston 7, JMAAW15, Jamaica
⁴ School of Chemistry, University of Bristol, Bristol BS8 1TS, UK
⁵ School of Applied Sciences, University of Glamorgan, Pontypridd, Mid-Glamorgan, CF37 1DL, UK
⁶ Department of Chemistry, Illinois State University, Normal, IL 61790-4160, USA

Abstract: In this document, we define a data exchange format initially formulated from discussions of an International Union of Pure and Applied Chemistry (IUPAC) limited-term task group at the 35th Royal Society of Chemistry-ESR conference in Aberdeen 2002. The definition of this format is based on the IUPAC Joint Committee on Atomic and Molecular Physical Data Exchange (JCAMPDX) protocols, which were developed for the exchange of infrared spectra and extended to chemical structures, nuclear magnetic resonance data, mass spectra, and ion mobility spectra. This standard of the JCAMP-DX was further extended to cover year 2000 compatible date strings and good laboratory practice, and the next release will cover the information needed for storing n-dimensional data sets. The aim of this paper is to adapt JCAMP-DX to the special requirements for electron magnetic resonance (EMR).