JCAMP-CS: A Standard Exchange Format for Chemical Structure Information in Computer-Readable Form

Abstract

The JCAMP-DX format provides a Standard for the exchange of data on IR spectra. Extensions of this format to other spectral data are being developed. Spectral data should always be accompanied by information on the chemical structure of the investigated compounds. The JCAMP-CS format provides definitions for exchanging information on the composition and the stereochemistry, as well as on the 2D and 3D atomic coordinates, of chemical structures. Where possible, the standard was designed to adhere to the conventions of JCAMP-DX. In addition, care was taken to make as simple as possible the conversion to other formats in use for representing chemical structures.

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

“…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.…”

“…Blocks are used as suggested in the JCAMP-DX 4.24 protocol (3.2) [1] with the extensions defined in the JCAMP-CS protocol (5.13) [2] to provide inter-block referencing. For ease of use, it is recommended to use separate files and to avoid the use of blocks.…”

“…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.…”

JCAMP-DX for circular dichroism spectra and metadata (IUPAC Recommendations 2012)

“…The name is an acronym for Joint Committee on Atomic and Molecular Physical data and the group Data eXchange and has been, since 1995, the responsibility and intellectual property of the International Union of Pure and Applied Chemistry (IUPAC). Versions of JCAMP-DX are already available for infrared spectra, chemical structures, nuclear magnetic resonance, mass spectroscopy, ion mobility spectrometry, and electron magnetic resonance data [1][2][3][4][5][6]. The addition of the JCAMP-DX version for circular dichroism (CD) spectroscopy brings it in line with those of other spectroscopic techniques and allows for the users of this technique to take advantage of available JCAMP-DX software and facilitate cross-talk between research communities.…”

Guidelines for the representation of pulse sequences for solution-state nuclear magnetic resonance spectrometry (IUPAC Recommendations 2001)

“…In the field of spectroscopy, the publication and successful implementation of the JCAMP-DX (Joint Committee on Atomic and Molecular Physical Data -Data Exchange) protocols has made it possible to transfer infrared and Raman spectroscopy [1], chemical structure [2], nuclear magnetic resonance spectroscopy [3], and mass spectrometry [4] data sets.…”