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Chemistry International
Vol. 24, No. 3
May 2002

 

Highlights from Pure and Applied Chemistry


JCAMP-DX. A Standard Format for the Exchange of Ion Mobility Spectrometry Data (IUPAC Recommendations 2001)

by J. I. Baumbach, A. N. Davies, P. Lampen, and H. Schmidt
Pure and Applied Chemistry, Vol. 73, No. 11, pp. 1765–1782 (2001).

The relatively young field of ion mobility spectrometry has now advanced to the stage where the need to reliably exchange the spectroscopic data obtained worldwide by this technique has become extremely urgent. An internationally recognized electronic data exchange format is essential to assist in the validation of the various new spectrometer designs and to assist in intercomparisons between different laboratories’ reference data collections.

To make the data exchange between users and system administration possible, it is important to define a file format specially suited to the requirements of ion mobility spectrometry. The format should be computer readable and flexible enough for extensive comments to be included. In this document, we define a data exchange format, agreed on by a working group of the International Society for Ion Mobility Spectrometry at Hilton Head Island, USA (1998), and Buxton, UK (1999).

This definition of the format is based on the IUPAC JCAMP-DX protocols, which were developed for the exchange of infrared spectra and extended to chemical structures, nuclear magnetic resonance data, and mass spectra. This standard of the Joint Committee on Atomic and Molecular Physical Data is of a flexible design. IUPAC has taken over the support and development of these standards and recently introduced an extension to cover year 2000 compatible date strings and good laboratory practice. The aim of this paper is to adapt JCAMPDX to the special requirements of ion mobility spectra.

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