ausblenden:
Schlagwörter:
Data exchange, chromatography, mass spectrometry, LCMS, GCMS, hyphenated techniques,
JCAMP-DX, data standards
Zusammenfassung:
The increasing power of modern spectroscopic data systems has led to increasing use of
multidimensional analytical techniques. These lead to multidimensional data sets, which need
to be stored and exchanged between computer systems. In the definition of a generic structure
for multi-dimensional data sets the framework was laid down for NTUPLE IUPAC/JCAMPDX
file formats. This technical note builds on the NTUPLE structure with specific
recommendations for Chromatography data exchange and hyphenated techniques of
chromatography / mass spectrometry.
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 (IUPAC) now have responsibility for the support and
development of these standards. General developments in the information technology field
have constantly to be addressed such as extensions to cover year 2000 compatible date strings
and good laboratory practice [5]. The aim of this paper is to use the new Generic
IUPAC/JCAMP-DX version 6.00 protocol to define the special requirements for
chromatography and extensions for liquid chromatography/mass spectrometry and gas
chromatography/mass spectrometry. Optional extensions to the protocol have also been made
to allow for lossless data migration to JCAMP-DX from the old ASTM E1947-98 netCDF
ANDI standard for chromatography [9].
