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Pure and Applied Chemistry

The Scientific Journal of IUPAC

Ed. by Burrows, Hugh / Weir, Ron / Stohner, Jürgen

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Online
ISSN
1365-3075
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Volume 73, Issue 11 (Jan 2001)

Issues

JCAMP-DX. A standard format for the exchange of ion mobility spectrometry data (IUPAC Recommendations 2001)

Jörg Ingo Baumbach
  • Corresponding author
  • ISAS, Institut für Spektrochemie und Angewandte Spektroskopie, Bunsen-Kirchhoff-Strasse 11, 44139 Dortmund, Germany
/ Antony N. Davies
  • Corresponding author
  • ISAS, Institut für Spektrochemie und Angewandte Spektroskopie, Bunsen-Kirchhoff-Strasse 11, 44139 Dortmund, Germany
/ Peter Lampen
  • Corresponding author
  • ISAS, Institut für Spektrochemie und Angewandte Spektroskopie, Bunsen-Kirchhoff-Strasse 11, 44139 Dortmund, Germany
/ Hartwig Schmidt
  • Corresponding author
  • ISAS, Institut für Spektrochemie und Angewandte Spektroskopie, Bunsen-Kirchhoff-Strasse 11, 44139 Dortmund, Germany
Published Online: 2009-01-01 | DOI: https://doi.org/10.1351/pac200173111765

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. To assist in the validation of the various new spectrometer designs and to assist in inter-comparisons between different laboratories reference data collections are being established for which an internationally recognized electronic data exchange format is essential.

To make the data exchange between users and system administration possible, it is important to define a file format specially made for 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 this format is based on the IUPAC JCAMP-DX protocols, which were developed for the exchange of infrared spectra [1] and extended to chemical structures [2], nuclear magnetic resonance data [3], and mass spectra [4]. This standard of the Joint Committee on Atomic and Molecular Physical Data is of a flexible design. The International Union of Pure and Applied Chemistry have taken over the support and development of these standards and recently brought out an extension to cover year 2000 compatible date strings and good laboratory practice [5]. The aim of this paper is to adapt JCAMP-DX to the special requirements of ion mobility spectra [6].

Project Year: 1998, Project Code: 024/1/98

About the article

Published Online: 2009-01-01

Published in Print: 2001-01-01


Citation Information: Pure and Applied Chemistry, ISSN (Online) 1365-3075, ISSN (Print) 0033-4545, DOI: https://doi.org/10.1351/pac200173111765. Export Citation

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[1]
Tobias Fink, Jörg I Baumbach, and Sascha Kreuer
Journal of Breath Research, 2014, Volume 8, Number 2, Page 027104
[2]
A Wolf, J I Baumbach, A Kleber, F Maurer, S Maddula, P Favrod, M Jang, T Fink, T Volk, and S Kreuer
Journal of Breath Research, 2014, Volume 8, Number 1, Page 016006
[3]
Benjamin Woollett, Daniel Klose, Richard Cammack, Robert W. Janes, and B. A. Wallace
Pure and Applied Chemistry, 2012, Volume 84, Number 10
[4]
Eric James Davis, Brian H. Clowers, William F. Siems, and Herbert H. Hill
International Journal for Ion Mobility Spectrometry, 2011, Volume 14, Number 2-3, Page 117
[5]
Simon M Lin, Lihua Zhu, Andrew Q Winter, Maciek Sasinowski, and Warren A Kibbe
Expert Review of Proteomics, 2005, Volume 2, Number 6, Page 839
[6]
Abdul-Rahman Allouche
Journal of Computational Chemistry, 2011, Volume 32, Number 1, Page 174
[7]
Gushinder Kaur-Atwal, Gavin O’Connor, Alexander A. Aksenov, Victor Bocos-Bintintan, C. L. Paul Thomas, and Colin S. Creaser
International Journal for Ion Mobility Spectrometry, 2009, Volume 12, Number 1, Page 1
[8]
Wolfgang Vautz, Bertram Bödeker, Sabine Bader, and Jörg Ingo Baumbach
International Journal for Ion Mobility Spectrometry, 2008, Volume 11, Number 1-4, Page 71
[9]
Journal of Mass Spectrometry, 2002, Volume 37, Number 7, Page 765

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