We present a simple extension to the JCAMP-DX format using two userdefined-data-labels, ##$MODELS and ##$PEAKS, to add 3D Jmol-readable models to thefile and also associate spectral bands with specific IR and RAMAN vibrations, MS fragments, and NMR signals. The purpose of the JCAMP-MOL is to allow for a single file that can be read either by the standalone Jmol application (which now incorporates JSpecView) or by twin Jmol and JSpecView applets on a web page. Clicking on an atom or selecting an IR/RAMAN vibration in Jmol highlights a band or peak or fragment on the spectrum. Clicking on the spectrum highlights one or more atoms, starts an IR vibration, or displays an MS fragment in Jmol.

JCAMP-MOL: A JCAMP-DX extension to allow interactive model/spectrum exploration using Jmol and JSpecView

246th National Meeting (2013)

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