Over the past decade, advances in online resources have dramatically increased interactive web-based access to both molecular structure and molecular spectroscopy. The two open-source applets, Jmol and JSpecView, have been at the forefront of this technology. But connecting the two has been difficult -- until now. In this presentation, the two principal developers of these applets will discuss the merger of Jmol and JSpecView that was effected in early 2012 and demonstrate the power of that connection and its potential. A proposal for a simple JCAMP file extension, JCAMP-MOL, which allows programs such as Jmol and JSpecView to read molecular structure data, spectroscopy data, and associated correlation data all from the same file (and the critical importance of doing that), will be discussed.

Making the connection between molecular structure and spectroscopy:  Jmol, JSpecView, and JCAMP-MOL

244th National Meeting (2012)

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