JCAMP-MOL is a simple extension to the JCAMP-DX format that allows addition of 3D Jmol-readable models to a JCAMP file to allow association of specific IR and RAMAN spectral bands with vibration models, MS peaks with molecular fragment models, and NMR signals with specific atoms in a structure. The advantange of the format is that it provides for a single file that can be easily constructed from data formats readily available from other sources (structure servers for 3D models; instruments and simulation programs for spectral data). The file format can be read either by the standalone Jmol application (version 13+, incorporating JSpecView) or by twin Jmol and JSpecView applets on a web page, which can be either Java-based or purely HTML5/JavaScript. From a teaching perspective, the ability to create interactive web-based displays that can highlight and hyperlink areas of a spectrum/molecular display are powerful visual aids for significantly improving discussion of key spectral features and can simplify the process of learning how to interpret IR, MS, and NMR spectra. For example, 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, animates an IR vibration, or displays an MS fragment in Jmol. Examples will be highlighted during the presentation.<br/>

JCAMP-MOL: A JCAMP-DX extension to allow integrated delivery of structural models and correlated spectral data

249th National Meeting (2015)

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