Datensatz

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].