An Extension to the JCAMP-DX Standard File Format, JCAMP-DX V.5.01

Abstract

Version 5.00 of the JCAMP-DX specifications were published for NMR and Mass Spectrometry file formats in Appl. Spectrosc.47, 1093-1099, (1993) and Appl. Spectrosc.48, 1545-1552, (1994). Since publication of these protocols developments in spectroscopy have led to a large number of requests for additions for applications not originally covered. Following careful consideration, it has become apparent that a few minor modifications will significantly increase the range of possible applications.In addition, new data labels have been introduced to ensure that files are year 2000 compliant and allow for conformity with good laboratory practices (GLP). These modifications are detailed in this publication as well as examples of the official NTUPLE JCAMP-DX definition as applied to NMR data.

Proposed reporting requirements for the description of NMR-based metabolomics experiments

“…The reporting requirements specify the required content of FID and spectra based on the JCAMP-DX format for NMR (Davies and Lampen, 1993;Lampen et al, 1999). This format was designed for spectral data transfer without loss of information.…”

“…These databases are mainly built to facilitate deposition of NMR spectra together with various amounts of associated metadata. In addition, data exchange formats for NMR data sets are available from both the CCPN project (Fogh et al, 2002;Vranken et al, 2005), that offers a data model for macromolecular NMR and related areas, and JCAMP-DX (Davies and Lampen, 1993;Lampen et al, 1999). Also, a more general XML (eXtensible Markup Language) (http:// www.w3.org/TR/xml11) format for analytical chemistry, that is currently in pre-release form, has been developed by the AnIML (Analytical Information Markup Language) (http://www.animl.sourceforge.net/) initiative.…”

Toward Supportive Data Collection Tools for Plant Metabolomics

“…This issue will become less important, hopefully, as emerging standards for XML and other representations of analytical data develop, e.g. AnIML (Julian, 2004), JCAMP-DX (Lampen et al, 1999), and as more analytical instrument manufacturers provide output in these formats. However, in the immediate term, and with analytical instruments typically being long-term investments, it seems likely that this problem will persist.…”

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

“…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].…”

“…The list given below is only a selection from those allowed. A complete list can be found in the references [1][2][3][4][5]. At least one of the optional LDRs described in Sections 4.1.4-4.1.8 should be included in each JCAMP-DX file.…”