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

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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.

Keywords: 2D atomic coordinates; 3D atomic coordinates; Chemical information; Connection tables; Molecular structure; Spectral data; Stereochemistry; Structural data

Document Type: Special Article

DOI: http://dx.doi.org/10.1366/0003702914337894

Affiliations: 1: Technische Universität München, Organisch-chemisches Institut Lichtenbergstraße 4, D-8046 Garching, West Germany 2: Duphar B.V., NL-1381 CP Weesp, The Netherlands 3: Bayer AG., D-5090 Leverkusen, West Germany 4: Beilstein Institut, D-6000 Frankfurt 90, West Germany 5: Bruker Analytische Meßtechnik GmbH, D-7500 Karlsruhe 21, West Germany

Publication date: January 1, 1991

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