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.

Keywords

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

Get full access to this article

View all access options for this article.

References

McDonald

R. S.

Wilks

P. A.

Jr. , Appl. Spectrosc. 42, 151 (1988).

Bebak

Buse

Donner

W. T.

Hoever

Jacob

Klaus

Pesch

Roemelt

Schilling

Woost

and Zirz

, J. Chem. Inf. Comput. Sci. 29, 1 (1989).

Maehr

, J. Chem. Educ. 62, 114 (1985).

Gann

and Gasteiger

in Software-Entwicklung in der Chemie, Gasteiger

, Ed. (Springer, Berlin, 1987).

Cahn

R. S.

Ingold

and Prelog

, Angew. Chem. 78, 413 (1966); idem., Angew. Chem. Int. Ed. Engl. 5, 385 (1966); Prelog

and Helmchen

, Angew. Chem. 94, 614 (1982); idem., Angew. Chem. Int. Ed. Engl. 21, 567 (1982).

Blackwood

J. E.

Gladys

C. L.

Loening

K. L.

Petrarca

A. E.

and Rush

J. E

, J. Amer. Chem. Soc. 90, 509, 2203 (1968).

Meyer

E. F.

, J. Chem. Educ. 55, 780 (1978); idem., J. Comput. Chem. 1, 229 (1980).